SOLTHERM.XPT v.66.2023.03.02 Thermodynamic and related data for programs CHIM-XPT, SOLVEQ, GEOCAL XPT-LogK, and SOLPRINT SOLTHERM contains in order of appearance: - A verbose header not read by software, where the version number is v.number of basis components.date of last modification - Extended Debye-Hückel equation parameters A-gamma, B-gamma, BI-NaCl, and BIL - Water enthalpy data for computing final temperature where mixing waters hot with cold - Basis component species data: charge, ion size parameter, mol.wt, and alkalinity All derived aqueous species, minerals, and gases are a linear combination of these - Seemingly endless tables of base 10 logs of equilibrium constants (log Ks) for derived aqueous species - Miscellaneous liquid-vapor saturation log Ks for aqueous species from many sources - Virial equation cross-coefficients for computing fugacity in gas mixtures - Log Ks and fugacity virial equation coefficients for gases. Gases in that data block must appear first and be in the proper order for proper computation of fugacity coefficients for mixtures that contain them: H2O, CO2, CH4, H2, H2S - Log Ks for gas fugacity buffers: fO2-0.7, fCO2-3.5, fCO2-3.0, fCO2,1bar20C - Log Ks for minerals - Holland and Powell, 2011 - Miscellaneous non-REE minerals from several sources - Miscellaneous REE-bearing minerals from several sources - Items related to the portland cement morass, including nitrates - Non-silicates from Shock07 - Mineral solid solutions of fixed composition - Plagioclase: an20ab80, an25ab75, an30ab70 - Amphibole: trem.625act.25parg.125 - F-M-Q mineral oxygen fugacity buffers - Miscellaneous liquid-vapor saturation log Ks for items from many sources ______________________________ This file includes redox species in two forms: one expressed in terms of the sulfate-bisulfide pair and a second expressed in terms of the O2-H2O pair. E.g. AgHS,aq can be expressed in terms of Ag+, SO4=, O2, and H+; galena can be expressed in terms of Pb++, O2, and SO4; Cu++ can be expressed in terms of Cu+, O2, H2O, and H+, etc. The user must choose which pair before starting, i.e. must choose either species 6, sulfide, or species 31, O2. Using both will generate an error. For aq. species, gases and minerals: in each record the first line contains the name, the second line contains some properties and the reference, and the third line contains the stoichiometry. This is followed by a block of log K's, 37 lines and 36 rows on an irregular P-T grid at P's and T's outlined above. Gases H2O, CO2, CH4, H2 and H2S have an additional line for virial equation coefficients. ______________________________ The following solid solution indices are currently in use: clinochlore/daphnite/Mn-clclr: 1 proustite/pyrargyrite: 11 tremolite/actinolite: 2 tennantite/tetrahedrite: 12 clinozoisite/epidote: 3 pearceite/polybasite: 13 muscovite/paragonite: 4<-break magnetite/trevorite: 14 diopside/hedenbergite: 5 annite/phlogo/Mn-biotite: 15 gases: 6 almandine/pyrope/spess: 16 talc/Fe-talc: 7 dravite/schorl: 17 andradite/grossular: 8 iron/nickel: 9 gold/silver(electrum): 10 All solid solutions are treated as ideal, except Au/Ag (electrum). If the index for a particular mineral is set to zero or blank, then solid solution is ignored. ______________________________ Regarding Log Ks computed by SUPCRT: Log Ks in SOLTHERM are computed mostly using SUPCRT96, derived from SUPCRT92. SUPCRT96 is backwards compatible with all properly formatted datasets using the original Maier-Kelly heat capacity regression equation, but also adding Holland and Powell (1998) heat capacity Cp = a + b T + c T^-2 + d T^-0.5 There are currently two local thermodynamic datasets for SUPCRT96 SLOP07.dat from E.Shock, with only one modification, addition of aqueous H4SiO4 from Stefánsson, A. (2001), for improved silicate mineral log Ks at low T. SPRONSHP which contains all aqueous species in SLOP07.dat, all minerals from Holland and Powell (2011), and all other added aqueous species and minerals from miscellaneous sources. Log Ks computed with SUPCRT96 data have a rectangular logK(P,T) P-T grid computed with SUPCRT96 (T in deg C horizontal, P in bar vertical): T = 0.01, 25, 50, 75, 100, 125, 150, 175, 200, 225, 250, 275, 300, 325, 350, (L-V) 400, 410, 420, 430, 440, 450, 460, 470, 480, 490, 500, 510, 520, 530, 540, 550, 560, 570, 580, 590, 600 P = 1.000, 1.0133, 2.321, 4.758, 8.919, 15.537, 25.479, 39.737, 59.432, 85.839, 120.458, 165.212, (L-V saturation) 200, 250, 300, 350, 400, 450, 500, 550, 600, 650, 700, 750, 800, 850, 900, 950, 1000, 1500, 2000, 2500, 3000, 3500, 4000, 4500, 5000 Log Ks that are limited to the H2O liquid-vapor saturation curve show log Ks at temperatures of: 25, 50, 100, 150, 200, 250, 300, 350. Where data are absent, log Ks, Debye-Huckel coefficients, and H2O enthalpy are expressed as 99999.999. Data are always absent in the steam phase region, or where water density is less than the 0.35 g/cc isochore at higher T and P beyond the critical point. Where the user restricts the calculations to T and P of liquid-vapor saturation, CHIM-xpt or SOLVEQ-xpt read ALL of the data records (both high P-T, and L-V-only data). These programs then use the data only at the P and T of L-V saturation. Where the user specifies the high P and T option, the programs read only the full P-T grid data records. In either case where P and T are not on the grid coordinates specified above, the software interpolates (or extrapolates, within limits) as needed using quadratic interpolation. ______________________________ Modification notes: 1996-2015: Three replacements of the basic, core mineral set. The original Supcrt92 minerals replaced in 1996 with Holland and Powell (1990), in 1998 with Holland and Powell (1998), and in 2015 with Holland and Powell (2011): Holland, T.J.B., and Powell, R., 2011. An improved and extended internally consistent thermodynamic dataset for phases of petrological interest, involving a new equation of state for solids. J. Metamorph. Geol. 29, 333-383. 2006: SOLVEQ-XPT, CHIM-XPT, GEOCAL-XPT, MINTAB, SOLPRINT, and SOLTHERM revised to allow calculations from 0.1 to 600 °C and from 1 to 5k bar. 2006: DG, DH, S data for bornite, chalcocite, and covellite from Shock/slop98 replaced in SUPCRT with slightly more stable data from RSH94 and Sack00. 2006: Data for Ag, As, Hg, and Sb from Bess05, and for Se species and minerals from Xi '03, full grid. For XI03 only antimonselite is full grid; others are l-v only 2008: Basic SUPCRT92 data SLOP98.dat replaced with updated data from E. Shock et al., available at: http://geopig.asu.edu/sites/default/files/slop07.dat. Data are identical in SLOP98.dat and SLOP07.dat except for the addition of minerals goethite, molybdenite, selenium, and iron, and added aqueous HMoO4- and updated CO2,aqueous. Other changes in Shock07 relative to Shock98 are the addition of dissolved aqueous organic and organometallic compounds that not currently included in Soltherm 2014-Apr-18. Add placeholder value for mol. wt. to all gas fugacity buffers to avoid log(0) error. Sept-10. Add NH3,aq! component #48, and derived NH4+ and NH4Ac to go with it. Oct. 15. Array dimensions in all applications expanded to allow up to 70 component species and 500 component plus derived species, for addition of REE components. Oct-21. Compute log K's for REE aqueous species in slop07.dat; all inorganic and acetate complexes. These Supcrt data are from Haas, J.R., Shock, E.L., and Sassani, D.C., 1995. Rare earth elements in hydrothermal systems: Estimates of standard partial molal thermodynamic properties of aqueous complexes of the rare earth elements at high pressures and temperatures. GCA 59, 4329-4350. These records are referenced at Shock07 and are present in that dataset. Nov-03. Add REE element and oxide data from RHF78 to SUPCRT96 and compute log K's Dec-12. Add REE sulfate complexes log K's directly from Migdisov08. NdSO4+, Nd(SO4)2-, SmSO4+, Sm(SO4)2-, ErSO4+, and Er(SO4)2-. These data are restricted to L-V saturation, and thus log K's are copied to higher pressure to permit computation at conditions off of the liquid-vapor saturation curve, within reason. Remove mono-sulfate duplicates from Haas et al. 1995. 2015-Jan-09. Add REE halide complex EOS parameters from Migdisov09 to SUPCRT96 and compute log K's. LaF2+, CeF2+, PrF2+, NdF2+, SmF2+, EuF2+, GdF2+, TbF2+, DyF2+, HoF2+, ErF2+, TmF2+, YbF2+, LuF2+, LaCl2+, CeCl2+, PrCl2+, NdCl2+, SmCl2+, EuCl2+, GdCl2+, TbCl2+, DyCl2+, HoCl2+, ErCl2+, TmCl2+, YbCl2+, LuCl2+, LaCl+2, CeCl+2, PrCl+2, NdCl+2, SmCl+2, EuCl+2, GdCl+2, TbCl+2, DyCl+2, HoCl+2, ErCl+2, TmCl+2, YbCl+2, LuCl+2. Remove duplicates from Haas et al. 1995. Jan-20. Add Monazite-La and dissakisite-La [CaLaMgAl2(SiO4)3OH, epidote analog] from Janots07 to SUPCRT96 database and compute log K's. Feb-08: Replace Ce, and ceriantie data from RHF78 with those from RH95; differences are minimal. All other REE minerals NOT carried from RHF78 to RH95. Feb-16: Add REE hydroxide mineral data to SUPCRT96 spronsHP; REE(OH)3(s). La and Nd from Diak98b, Y, Pr, Eu, Gd, Tb, and Ho from Diak98a; V calculated from Milligan et al. J.Appl.Cryst (1979) 12, 411-412. For Ce, Sm, Dy, Er, Tm, and Yb, DG, DH, and S are given, but heat capacity coefficients are absent so these were not added. Mar-5: Interpolate REE mono- and di-sulfide species log K's from Migdisov08. EuSO4+, Eu(SO4)2-, GdSO4+, Gd(SO4)2-, TbSO4+, Tb(SO4)2-, DySO4+, Dy(SO4)2-, HoSO4+, Ho(SO4)2-. Extrapolated: LaSO4+, La(SO4)2-, CeSO4+, Ce(SO4)2-, PrSO4+, Pr(SO4)2-, TmSO4+, Tm(SO4)2-, YbSO4+, Yb(SO4)2-, LuSO4+, Lu(SO4)2-. Remove duplicates from Haas et al. 1995. Apr-29: Add La-, Ce-, Pr-, Nd-, Sm-, Eu-, Gd-florencite, REE(Al)3(PO4)2(OH)6, at 25 only. Computed from Delta G(f) in Gaboreau04, and aqueous species data from SUPCRT. May-18: Add La, Nd, Gd, and Yb aqs. mono-acetate from Ding and Wood, 2002 (Ding2002. These log K data are quite similar among the 4 REE to one another at all T. Therefore we use the data for Gd(Ac)+2 as a proxy for Ce, Pr, Sm, Eu, Tb, Dy, Ho, Er, Tm, and Lu mono-acetate. Remove duplicates from Haas et al. 1995. Sept 31: Add data for apatite-Ce, monazite-Ce, and allanite [CaCeFeAl2(SiO4)3OH,] epidote analog from Spear10 to SUPCRT96 SpronsHP and compute logK's. Oct 31: Add data for apatite-Y-F, apatite-Ce-F, monazite-Y, xenotime from S&P2010 to SUPCRT96 SpronsHP and compute logK's. 2016-June-22: Add bastnäsite-Ce and parisite-Ce from Gysi15 to SUPCRT96 SpronsHP and compute logK's. Aug 04: Add La- and Ce-monazite, and Yb- and Lu-xenotime from MGC2016 to SUPCRT96 SpronsHP and compute logK's. Sep 08: Add Pr-, Nd-, Sm-, Eu-, and Gd-monazite, and Tb-, Dy-, Er-, and Y-xenotime from MGC2016 to SUPCRT96 SpronsHP and compute logK's. Oct 18: Replace Holland & Powell 1998 (Holl&P98) data with those from 2011 (H&P2011). Add Ti(OH4),aq from Stef01 to SpronsHP and compute log K's for ilmenite, geikielite, pyrophanite, rutile, sphene, and ulvospinel from H&P2011. 2017-April-07: Add phosphate complexes except U. Ref: KH88 Apr 21: Add apatite-OH, apatite-F, and apatite-Cl from ZS91, with "-zs" appended to their names. Keep apatite-OH and apatite-F from RH95, and for which the reference is uncertain and limited to L-V saturation, apatite-Cl. Ref: ZS91 Sep 27: Add Eu-complex data. Average logK of Ca, Sr complexes. Ref: Liu2017 2018-August-09: Fix citations for several items. Fix erroneous sapphirine minerals. Move items with citations still missing to the section of side-lined data at the end of the file. Aug 21: Add missing pyrrhotite Fe0.875S from Holland and Powell 2011. Aug 27: Change sign of Na+ and K+ stoichiometry coefficients for kf-ab-equil, so logQ/K(kf-ab-equil) = 0 where both logQ/K(albite) = 0 and logQ/K(microcline) = 0. Sep 25: Fix record for NiOH3, change logK @ 350C from 500. to 99999.999. 2019-January-24: Add Li+ as component 66, and derived species complexes already in Supcrt: LiCl, LiOH, Li(acetate), Li(acetate)2-, Li(oxalate)-, Li(malonate)-, Li(succinate). Add data for tourmaline endmembers dravite, schorl, foitite-Mg, and uvite, and Li-bearing elbaite and liddicoatite to SpronsHP, and compute logK's. Tourmaline enthalpies were adjusted (all by <1540 J) to be slightly less stable, and consistent with data from Holland and Powell. Ref: Ogor12 Jan 31: Add akaganeite FeOOH. Ref: akg2011. 2020-February-11: Add gibbsite from TU14 to Supcrt and compute log K's, replacing that from from MA07. MA07 and Shock07 records sidelined near the end of file. Mar 12: Fix Sucrt96/Cprons96 error - misread of enthalpy of phase transition, as transition temperature. Affected only Shock minerals having one or more phase transitions: acanthite, bornite, chalcocite, chalcopyrite, quicksilver, sesquehonite, selenium, and tin. 2021-October-25: Add Na-borate minerals. Ref: LSR08. 2022-June-22: More careful documentation of component species. 2023-March-01: Correct logK sign error for FMQ-1 fugacity buffers. ______________________________ SOURCES OF DATA -DEBYE-HÜCKEL EQUATION PARAMETERS A and B: Helgeson, H.C., Kirkham, D.H., 1974. Theoretical prediction of the thermodynamic behavior of aqueous electrolytes at high pressures and temperatures: II. Debye-Hückel parameters for activity coefficients and relative partial molal properties. Am. J. Sci. 274, 1199-1261. B-hat and b-il: Helgeson, H.C., Kirkham, D.H., Flowers, G.C., 1981. Theoretical prediction of the thermodynamic behavior of aqueous electrolytes at high pressures and temperatures: IV. Calculation of activity coefficients, osmotic coefficients, and apparent molal and standard and relative partial molal properties to 600°C and 5kb. Am. J. Sci. 281, 1249-1516. -WATER ENTAHLPY Computed with SUPCRT92/SPCRT96: Johnson, J.W., Oelkers, E.H., Helgeson, H.C., 1992. SUPCRT92: A software package for calculating the standard molal thermodynamic properties of minerals, gases, aqueous species, and reactions from 1 to 5000 bar and 0 to 1000°C. Comput. Geosci. 7, 899-947. -COMPLEXES For some Log Ks at liquid-vapor saturation conditions only, and where the data sources did not cover the desired temperature range, log(K) values were extrapolated using an isocoulombic method or using the equation of Helgeson, 1967, J.Phys.Chem. 71, 3121-3136 (which requires knowledge of either H and S, or log(K) at two different temperatures). Where the data covered all the temperature range, interpolation at integral values of temperature was made by least squares curve fit of the data. BA79:GEOCHEM. OF HYDR. ORE DEPOSITS, EDITOR H.L.BARNES,2ND ED., WILEY 1979 A EXTRAPOLATED FROM DATA IN BA79, CORRECTED FOR PRESSURE AND IONIC STR. AND 25 C VALUES IN WEBSTER, 1986, GEOCH.COSM.ACTA,50, 1837-1845 B BA79, BUT AVERAGE VALUE OF DATA FROM ALL GIVEN (INCONSISTENT) REACTIONS C BA79, IGNORING VALUE AT 277 AND 353 C, AND WITH 300 C VALUE OF ZOTOV ET AL, 1986, GEOCH.INT. 23/3, 23-33 Bess05:Bessinger, Brad, and Apps, John A. The Hydrothermal Chemistry of Gold, Arsenic, Antimony, Mercury and Silver. Technical Report, U.S. Department of Energy Office of Scientific and Technical Information https://doi.org/10.2172/840338 https://www.osti.gov/biblio/840338/, https://www.osti.gov/servlets/purl/840338 Includes new data for HS- and H2S,aq. Complexes from this reference are still tagged as "Shock07". Needs fixed. BI89:Barin,I., ed., 1989, Thermochemical data of pure substances, 1739pp. VCH Weinheim. BO83:BOURCIER, 1983, PH.D.THESIS, PENN. STATE. U. BO86:BOURCIER & BARNES, 1986, PREPRINT: ORE SOLUTION CHEM. VII. STABILITIES OF CHLORIDE COMPLEXES OF ZINC TO 350 C., SUBMITTED TO ECON. GEOL. BO88:BOURCIER IRON CHLORIDE DATA. PERS. COMM. REHASH OF CRERAR EXPERIMENTAL DATA. BU86:BUSENBERG AND PLUMMER, 1986, GCA,50,2225-2233. Extrapolated above 100 C by isocoulombic method by using Calcium analogs. jdd & mr 91 BS78:BISCHOFF & SEYFRIED, 1978, AM. J. SCI., 278, 838-860, (SIEBERT AND CHRIST, WRITTEN COMMUN., MAY 1977) ALSO SIEBERT AND HOSTETLER, 1977, AJS,277,697-734 Ding2002: Ding, R., Wood, S.A., 2002. The aqueous geochemistry of the rare earth elements and yttrium. Part X. Potentiometric determination of stability constants of acetate complexes of La3+, Nd3+, Gd3+, and Yb3+ at 25-70 °C and 1 bar, in: Hellman, R., Wood, S.A. (Eds.), Water-Rock Interactions, Ore Deposits, and Environmental Geochemistry: A Tribute to David A Crerar. The Geochemical Society, Special Publication No.7. The Geochemical Society, St. Louis, Mo. EG71:ELLIS & GIGGENBACH, 1971, GCA, 45, 2201-2212. GK94:Giordano, T.H. & Kharaka, Y.K.,1994. Organic Ligand distribution and speciation in sedimentary basin brines, diagenetic fluids and related ore solutions. from Parnell, J. Geofluids: Origin, Migration and Evolution of Fluids in Sedimentary Basins. HC88: HENNET, R.J.C, CRERAR, D.A., & SCHWARTZ, J., 1988, ECONOMIC GEOLOGY V. 83, 742-764 with graphical extrapolations (Reed) of PbAc3-, CaOxal=, ZnAc3-, ZnAc2, ZnOH, PbOH and NaAc. HH69:HELGESON, 1969, AM. J. SCI., 267,729-804. HL84B:HENLEY, 1984, REVIEWS IN ECONOMIC GEOLOGY VOL. 1, P90 IL95:Personal communication, Robert Ilchik, U. Arizona, compilation and message using G(298) from Kashkay, et al, 1975 (Geochem. Internat., 12, 115-121); estimated entropy, estimated Cp. Ilchik cautions users about entropy value. IS94:Daizo Ishiyama, Manuscript, 1994, submitted to Econ Geol. IZ69:EXTRAPOLATED FROM IZATT ET AL, 1969, J.CHEM.SOC.(A) 47. Reextrapolated using the isocoulombic method against ZnSO4 KB73:KARAKA & BARNES, 1973, NTIS, U.S.DEPT COMMERCE, PB215 899,92P. KH88: Kharaka et al. 1988. SOLMINEQ.88: A computer program for geochemical modeling of water-rock interactions. USGS Water-Resources Investigations Report 88-4227 Knauss01:Knauss, K.G., Dibley, M.J., Bourcier, W.L., Shaw, H.F., 2001. Ti(IV) hydrolysis constants derived from rutile solubility measurements made from 100 to 300°C. Appl. Geochem. 16, 1115-1128. LA70:EXTRAPOLATED FROM DATA OF LARSON, 1970, J.PHYS.CHEM. 74, 3392 Liu2017: Liu, Weihua et al. (2017) Revisiting the hydrothermal geochemistry of europium(II/III) in light of new in-situ XAS spectroscopy results. Chemical Geology 459, 61–74. Average of analagous Ca, Sr complexes, EuCO3, Eu(HCO3)+, EuCl+, EuF+, EuOH+ LSR08 ... Ruhl L. S. (2008) Thermodynamics of 1:2 Sodium Borate Minerals. Masters thesis. University of Florida. MA67:MARSHALL, 1967, J.PHYS.CHEM. 71, 3584 Migdisov08: Migdisov, A.A., Williams-Jones, A.E., 2008. A spectrophotometric study of Nd(III), Sm(III) and Er(III) complexation in sulfate-bearing solutions at elevated temperatures. GCA 72, 5291-5303. These records show "Migdisov08" as the data source. Migdisov09: Migdisov, A.A., Williams-Jones, A.E., Wagner, T., 2009. An experimental study of the solubility and speciation of the REE (III) in fluoride- and chloride-bearing aqueous solutions at temperatures up to 300 °C. GCA 73, 7087–7109. MigInt08: EuSO4+, Eu(SO4)2-, GdSO4+, Gd(SO4)2-, TbSO4+, Tb(SO4)2-, DySO4+, Dy(SO4)2-, HoSO4+, Ho(SO4)2- interpolated from Migdisov08. LaSO4+, La(SO4)2-, CeSO4+, Ce(SO4)2-, PrSO4+, Pr(SO4)2-, TmSO4+, Tm(SO4)2-, YbSO4+, Yb(SO4)2-, LuSO4+, Lu(SO4)2-, extrapolated. MW88:Mountain, B., Wood, S., 1988, ECONOMIC GEOLOGY, 83, 492-510. PH88: Phillips, S.L., Hale, F.V., Silvester,L.F. Siegel,M.D., 1988. Thermodynamic Tables for Nuclear Waste Isolation: Aqueous Solutions Database. LBL. High temperature extrapolations based upon constant heat capacity. Pkr15: Pokrovski, G. S. and J. Dubessy (2015). Stability and abundance of the trisulfur radical ion S3- in hydrothermal fluids." Earth and Planetary Science Letters 411, 298-309. HKF EOS parameters added to both slop07.dat and spronshp.dat. PW94:Pan & Wood, 1994, MINERALIUM DEPOSITA, 29, 309-317, 373-390, Data modified using supercritical data from BI89. Shock07:From E.Shock's most current supcrt data available at: http://geopig.asu.edu/sites/default/files/slop07.dat Add molybdenite, goethite, iron, and selenium as minerals, and HMoO4- and updated CO2,aq aquoues species. SEE MODIFICATION NOTES ABOVE. Equilibrium constants calculated with SUPCRT96 modified from SUPCRT92, in Johnson J.W., Oelkers, E.H., and Helgeson, H.C., 1992, Computers and Geosciences, v18 pp 899-947. SK93:Shock,E.L. and Koretsky,C.M., GCA 59,1497-1532 SM64:Extrapolated from data in Sillen & Martel, 1964 SM76:Extrapolated from data in Smith & Martel, 1976 SR89b,SR89c:Spycher and Reed, 1989, Econ. Geol., 84, 328-359. Appendix and references therein: SR89b: As, Sb oxyacid and acid species, especially referneces Sergeyeva and Khodakovskyi, 1969, GEOCH.INT, 6, 681-694 (As) and Popova, et al, 1975, Geokhimiia, 6, 835-843. SR89c:Hg, Au, Ag aqueous species and solids and gases of As, Sb, Hg, Cu, and others. SW76:Terry Seward, 1976, GCA, 40, 1329-1341. Stef01:Stefansson, Andri, 2001, Chem. Geol. 172, 225-250. Data for H4SiO4 therein were added to Shock07 aqueous species data. Log K's for all silicate minerals were re-computed using these data. Note that *almost* all silicate minerals recomputed for the full P-T grid are from Holland and Powell (2011) A notable exception would be the cement mineral data from MA07. TL80B:Tremaine, P.R. and LeBlanc, J.C. (1980) The solubility of nickel oxide and hydrolysis of Ni++ in water to 573 K. Journal of Chemical Thermodynamics, v. 12, pp 521-538. WM92A:Wood, Mountain, & Pan, 1992, CAN. MIN., 30, 955-982.Data at 25 C extrapolated by method in Gu, Y.,Gammons, C., & Bloom, M., 1994, GCAEOCHIM. et COSMO. ACTA, 58, 3545-3560. WO78:WOLERY, 1978, DATA FROM DEQPAK5 DATA SET. WO82:FROM DATA FILE SET DEQPAK10, OF WOLERY; CONTAINS SUPPORTING DATA FOR PROGRAMS EQ3 & EQ6 (DEC 88 NOTE: PLUMLEE FINDS PROBLEMS WITH HF AND AL-F COMPLEXES BEING TOO STABLE IN CREEDE MODEL WATERS. NEED RE-EVALUATION OF F- COMPLEXES IN GENERAL) WO90:EQ3/6 database from Bill Borcier, LLNL, 1990. Data for U-bearing aqueous species and minerals, smectite clays. XI03:Xiong, Yongliang, 2003, Predicted equilibrium constants for solid and aqueous selenium species to 300 C: Applications to selenium-rich mineral deposits; Ore Geology Reviews 23 (2003) 259–276; recomputed by Kyu-Youl Sung for inclusion in Soltherm (Feb 06), with assistance from J. Palandri and M. Reed. ZH94:Zhang, X., Spry, P., 1994, ECONOMIC GEOLOGY, 89, 1152-1166. FTA: These next four compiled by Fernando Tornos HE90-FTA: HEINRICH,1990, ECON.GEOL.,85-3 data between 200 and 400øC JH85-FTA: JACKSON & HELGESON,1985,GEO.COSMO.ACTA,49,1-22.F.TORNOS PA86-FTA: Pabalan (1986) Ph.D. Thesis WM91-FTA: I Wosteyovskaya 1991 SGA, 715 not working -VIRIAL COEFFICIENTS (for subroutine PHI in program CHIM-XPT). 2nd cross Virial b12 (H2O-CO2), b13 (H2O-CH4), b23 (CO2-CH4), 2nd Virial b, 3rd Virial c. These are T dependent. The entries b12coe, b13coe,... h2o b,c co2 b,c ...etc are coefficients to compute virial coefficients as function of temperature: b = bcoe(1)/tempk + bcoe(2) + bcoe(3)*tempk , same form for c Each gas with jsol = 6 must have entries for these coefficients where H2O must be first entry, CO2 second, CH4 third, H2 fourth and H2S fifth. There should always be entries for these five gases, and their names should always be (starting first column):"H2O,gas", "CO2,gas", "CH4,gas", "H2,gas", "H2S,gas" plus padding blanks to make the string 20 characters in length. These data for gases (b, c, bij, cijk) were computed from p-v-t H2O Kennedy&Holser: handbook of physical constant, GSA Memoir 97, p 374 CO2 Kennedy&Holser: Same as above p 382. data below 25 bars from iupac table, international thermodynamic tables of the fluid state,v.3, S.Angus et al, 1976, Pergamon Press. CH4 1-15 bars: iupac tables,v.5, S.Angus et al,1978 20-400 bars: D.R.Douslin et al, J.of Chem.Eng.Data,9/3,1964 400-500 bars: H.H.Reamer et al, Ind.Eng.Chem, 36,88-91, 1944 H2 25-150 deg.c: A.Michels et al, Physica 25, 25-42, 1959 200-600 deg.c: D.C.Presnall, J.Geophys.Res.,74/25, 6026,1969 CO2-H2O: R.Wiebe & V.L.Gaddy, J.Am.Chem.Soc. 61, 1939, and 62, 1940, and 63, 1941 S.D.Malinin, Geochemistry, 3, p291-306, 1959 K.Todheide & E.U.Frank, Zeit.Phys.Chem Neue Folge,37, 1963 S.Takenouchi & G.C.Kennedy, Am.J.Sc., 262, 1964 C.R.Coan & A.D.King, J.Am.Chem.Soc, 93, 1971 H2O-CH4: M.Rigby and J.M.Prausnitz, J.Phys.Chem, 72, 1968 CH4-CO2: H.H.Reamer et al., Ind.Eng.Chem, 36, 1944 These data are used to compute fugacity coefficients of pure and mixed gases with accuracy around 1-2% or less at P up up to 500 bars from 150 to 300 deg.c, and 200 bars from from 80 to 150 deg. C. In this lower T range, errors can be up to 10% at 500 bars. Not recommended below 75 Deg.C. except at low P. H2 data is valid up to 3000 bars from 0 to 600 deg.c. See subroutine Phi in CHIM-XPT. See Spycher, N.F. and Reed, M.H., 1988, Fugacity coefficients of H2, CO2, CH4, H2O and of H2O-CO2-CH4 mixtures: A virial equation treatment for moderate pressures and temperatures applicable to calculations of hydrothermal boiling. GCA 52, 739-749. -GASES AND MINERALS akg2011: Enthalpy and entropy: Lemire, R.J. et al. 2013. Chemical Thermodynamics of Iron Part 1, in: Perrone, J. (Ed.). OECD Nuclear Energy Agency, Issy-les-Moulineaux, France, p. 1083. Heat capacity: Snow, C.L., Smith, S.J., Lang, B.E., Shi, Q., Boerio-Goates, J., Woodfield, B.F., Navrotsky, A., 2011. Heat capacity studies of the iron oxyhydroxides akaganéite (b-FeOOH) and lepidocrocite (g-FeOOH). J. Chem Thermodynamics 43, 190-199. Note that heat capacity was measured from 0 to 300K (26.85 C); we extrapolate to 150C using their data from 100 to 300K. Molar volume: no new data; use goethite. BAR77: Barin, I., Knacke, O., and Kubaschewski, O., 1977, Thermochemical properties of inorganic substances (supplement): Berlin, Springer-Verlag, 861 p. Bess05:See entry in data reference for complexes, above. Diak98a: Diakonov, I.I., Tagirov, B.R., Ragnarsdottir, K.V., 1998. Standard thermodynamic properties and heat capacity equations for rare earth element hydroxides: I. La(OH)3(s) and Nd(OH)3(s). Comparison of thermochemical and solubility data. Radiochimica Acta 81, 107-116. Data added to Supcrt spronshp. Diak98b: Diakonov, I.I., Ragnarsdottir, K.V., Tagirov, B.R., 1998. Standard thermodynamic properties and heat capacity equations of rare earth hydroxides: II. Ce(III)-, Pr-, Sm-, Eu(III)-, Gd-, Tb-, Dy-, Ho-, Er-, Tm-, Yb-, and Y-hydroxides. Comparison of thermochemical and solubility data. Chem. Geol. 151, 327-347. Data added to Supcrt spronshp, except Ce, Sm, Dy, Er, Tm, and Yb because heat capacity coefficients are absen for these. EH82: Hogfeldt, E. (1982) Stability constants of metal-ion complexes. Part A: Inorganic ligands. International Union of Pure and Applied Chemistry, Pergamon Press. NiCl2 has been extrapolated by drawing its curve parallel to that of the other transition metal complexes. FTA: Fernando Tornos; Scheelite from Heinrich (1991 com.pers.) Gaboreau04: Gaboreau, S., Vieillard, P., 2004. Prediction of Gibbs free energies of formation of minerals of the alunite supergroup. Geochim. Cosmochim. Acta 68, 3307-3316. Gysi15: Gysi, A.P., Williams-Jones, A.E., 2015. The thermodynamic properties of bastnäsite-(Ce) and parisite-(Ce). Chem. Geol. 392, 87-101. Holl&P98:Holland, T. J. B. and Powell, R., 1998, An internally consistent thermodynamic data set for phases of petrological interest. Journal of Metamorphic Geology, v. 16, p. 309-343. Also on web at: http://www.esc.cam.ac.uk/astaff/holland/ Equilibrium constants calculated with a modified version of SUPCRT92, (in Johnson J.W., Oelkers, E.H., and Helgeson, H.C., 1992, Computers and Geosciences, v18 pp 899-947) modified to use Holland and Powell heat capacity regression model: a + bT + cT^-2 + dT^-(1/2). H&P2011: Holland, T.J.B., Powell, R., 2011. An improved and extended internally consistent thermodynamic dataset for phases of petrological interest, involving a new equation of state for solids. J. Metamorph. Geol. 29, 333-383. The version used for data herein is an updated version: http://www.metamorph.geo.uni-mainz.de/thermocalc/dataset6/downloads/pc62.zip Using file tc-ds62.txt therein. Equilibrium constants are calculated with a modified version of SUPCRT92, (in Johnson J.W., Oelkers, E.H., and Helgeson, H.C., 1992, Computers and Geosciences, v18 pp 899-947) modified to use Holland and Powell heat capacity regression model: a + bT + cT^-2 + dT^-(1/2). Equilibrium constants calculated with aqueous species data from Shock07. HP2011j: Anorthite-albite plag solid solutions (an20ab80, an25ab75, an30ab70) with imposed ideal mixing. Linear combination of log K's, minus stabililty from ideal mixing, (X1 * ln(X1) + X2 * ln(X2))/2.303. Useful approximations for the given compositions (peristerite gap.). Mixed amphibole tr.625ac.25prg.125, also with imposed ideality. JA83?:Janecky and Seyfried, 1983, Am J Sci, v283 n8, pp 831-860. Janots07: Janots, E. et al. 2007. Thermochemistry of monazite-(La) and dissakisite-(La): implications for monazite and allanite stability in metapelites. Contrib. Mineral Petrol. 154, 1-14. MA07: Matschei, Thomas; Lothenbach, Barbara; Glasser, Fredrik P., 2007, Thermodynamic properties of Portland cement hydrates in the system CaO–Al2O3–SiO2–CaSO4–CaCO3–H2O: Cement and Concrete Research, v. 37, n. 10, pp. 1379-1410 MGC2016: Migdisov, A., Williams-Jones, A.E., Brugger, J., Caporuscio, F.A., 2016. Hydrothermal transport, deposition, and fractionation of the REE: Experimental data and thermodynamic calculations. Chem. Geol. 439, 13-42. NOTE: A Compilation from many sources. Ogor12 ... G, H, S, and Cp: Ogorodova, L.P., Melchakova, L.V., Kiseleva, I.A., Peretyazhko, I.S., 2012. Thermodynamics of natural tourmalines-Dravite and schorl. Thermochimica Acta 539, 1-6. MOLAR VOLUME: Van Hinsberg, V.J., Schumacher, J.C., 2007. Using estimated thermodynamic properties to model accessory phases: the case of tourmaline. J. Metamorph. Geol. 25, 769-779. Enthalpies adjusted slightly (all by <1540 J = 368 cal) to be consistent with data from Holland and Powell. Poitr04: Poitrasson, F., Oelkers, E., Schott, J., Montel, J.-M., 2004. Experimental determination of synthetic NdPO4 monazite end-member solubility in water from 21°C to 300°C: Implications for rare earth element mobility in crustal fluids. Geochim. Cosmochim. Acta 68, 2207-2221. PS85: Penn State Data Set, 1985 (approx time) RG97:V.Roland Goodgame, UO PhD dissertation (1997) The distribution and origin of arsenic and platinum group element mineralization in the Mariners nickel deposit, Widgiemooltha, Western Australia. Ph.D. thesis, University of Oregon. Estimated from plotting thermodynamic data for endmembers Ni9S8 and Fe9S8 against sulfur to cation ratio, then forming an ideal mixing model for pentlandite. The second model for pentlandite contains experimental enthalpy of formation from Cemic and Kleppa, 1987, Physics and Chem. of Minerals, v. 14, pp. 52-57. Gersdorffite and cobaltite estimated by assumption of equilibrium with other sulfides and eqtrapolated using Cp for cobaltite from Naumov et al., 1971,HNBK THERMOCHEM. DATA, SPRAVOCHNIK TERMODINACHESNIKH VELICHNIN, MOSCOW ATOMIZDAT, 239 P. RHF78:Robie, R.A. et al. (1978). Thermodynamic properties of minerals and related substances at 298.15K and 1 bar (105 pascals) and at higher temperatures. USGS Bulletin 1452: 1-456. Delta G recalculated using entropy of the elements from Helgeson, H.C., et al, 1978, Am J Sci v278A, and Wagman, D.D., et al, 1982, J Phys and Chem Ref Data, v11, supp. 11. RH95:Robie, R.A. and Hemingway, B.S. (1995). Thermodynamic properties of minerals and related substances at 298.15K and 1 bar (105 pascals) and at higher temperatures. USGS Bulletin 2131: 1-461. Minerals with five heat capacity coefficients re-regressed to have four as in Holland and Powell. RSH94:Chalcocite data added to supcrt to get new log K's here. Cu-Fe-S minerals (cv, cc, cp, bn only) Robie, Seal and Hemingway, Can Min, 32, p945-956 (1994). GHSV only, but original supcrt heat capacity data kept. Abandon this cp, too stable, resume Shock data. S&P2010: Spear, F.S., Pyle, J.M., 2010. Theoretical modeling of monazite growth in a low-Ca metapelite. Chem. Geol. 273, 111-119. Sack00: Sack, R.O., 2000. Internally consistent database for sulfides and sulfosalts in the system Ag2S-Cu2S-ZnS-Sb2S3-As2S3. Geochim. Cosmochim. Acta 64, 3803-3812. SB91:Schoonen, M.A.A. and Barnes, H.L., 1991. GCA v55, pp 1495-1504 Shock07:From E.Shock's most current Supcrt data available at: http://geopig.asu.edu/sites/default/files/slop07.dat Relative to slop98.dat, added are molybdenite, goethite, iron, and selenium minerals, and HMoO4- and updated CO2,aq aqueous species. Spear10: Spear, F.S., 2010. Monazite–allanite phase relations in metapelites. Chem. Geol. 279, 55-62. SR89c:Hg,gas. See above references for complexes. ST88: Sepiolite DG, DH, Cp, S, V from Stoessell, R.K., 1988. 25°C and 1 atm dissolution experiments of sepiolite and kerolite, GCA 52, 365-374. DG recalculated using old SiO2,aq and new H4SiO4,aq, so that log K at STP is unchanged. Since Supcrt uses DH and S instead of DG, also recalculate DH using S, S-elements, and DG. TU14: Tutolo, B. M., X.-Z. Kong, et al. (2014). "Internal consistency in aqueous geochemical data revisited: Applications to the aluminum system." Geochimica et Cosmochimica Acta 133: 216-234. WH77: CHALCEDONY - Cp, S, V from quartz in Holland and Powell 2011; Delta H, G @ 25C adjusted so that the difference between chalcedony and HP2011 quartz is the same as the differences in Walther and Helgeson 1977, Calculation of the thermodynamic properties of aqueous silica and the solubility of quartz and its polymorphs at high pressures and temperatures. Am. J. Sci. 277, 1315-1351. AMORPHOUS SILICA - Cp, S, V from amorphous-silica in Walther and Helgeson 1977. Delta H, G @ 25C adjusted so that the differences between amorphous silica and quartz are the same as the difference in Walther and Helgeson 1977. W&H data valid to 375C. WO90:EQ3/6 data base from Bill Borcier, LLNL, 1990. Smectite clays, U-species and minerals. Data for all uranium-bearing aqueous species and minerals are from the EQ3/6 data base, 1990 version. ZS91:Zhu, C., Sverjensky, D.A., 1991. Partitioning of F-Cl-OH between minerals and hydrothermal fluids. Geochim. Cosmochim. Acta 55, 1837-1858. ************************************************************************ Debye-H A-gamma 0.4907 0.5092 0.5336 0.5639 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.4907 0.5092 0.5336 0.5639 0.5998 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.4907 0.5092 0.5336 0.5639 0.5997 0.6416 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.4906 0.5091 0.5335 0.5638 0.5996 0.6414 0.6898 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.4905 0.5090 0.5334 0.5636 0.5995 0.6412 0.6895 0.7454 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.4904 0.5089 0.5332 0.5634 0.5992 0.6408 0.6891 0.7444 0.8099 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.4902 0.5086 0.5329 0.5631 0.5988 0.6403 0.6884 0.7435 0.8087 0.8860 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.4898 0.5083 0.5325 0.5626 0.5982 0.6396 0.6874 0.7423 0.8069 0.8820 0.9785 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.4894 0.5078 0.5320 0.5620 0.5974 0.6386 0.6861 0.7405 0.8045 0.8787 0.9736 1.0960 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.4888 0.5072 0.5313 0.5612 0.5964 0.6372 0.6843 0.7382 0.8014 0.8744 0.9672 1.0797 1.2555 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.4881 0.5064 0.5304 0.5601 0.5950 0.6355 0.6820 0.7352 0.7973 0.8689 0.9590 1.0679 1.2348 1.4943 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.4871 0.5054 0.5292 0.5586 0.5933 0.6332 0.6791 0.7315 0.7921 0.8619 0.9486 1.0531 1.2090 1.4187 1.9252 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.4863 0.5046 0.5283 0.5576 0.5919 0.6315 0.6769 0.7286 0.7882 0.8566 0.9408 1.0420 1.1898 1.3876 1.8464 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.4853 0.5034 0.5270 0.5560 0.5900 0.6291 0.6738 0.7245 0.7827 0.8492 0.9300 1.0265 1.1634 1.3450 1.7398 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.4842 0.5023 0.5257 0.5545 0.5881 0.6267 0.6707 0.7205 0.7773 0.8421 0.9195 1.0118 1.1384 1.3050 1.6413 2.2041 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.4832 0.5012 0.5245 0.5530 0.5863 0.6244 0.6678 0.7167 0.7722 0.8352 0.9096 0.9977 1.1149 1.2676 1.5507 2.1172 2.4140 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.4822 0.5001 0.5232 0.5515 0.5845 0.6221 0.6648 0.7129 0.7671 0.8285 0.9000 0.9843 1.0928 1.2327 1.4680 2.0341 2.3043 2.6216 2.9858 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.4812 0.4991 0.5220 0.5500 0.5827 0.6199 0.6620 0.7093 0.7623 0.8221 0.8909 0.9716 1.0721 1.2003 1.3934 1.9546 2.1997 2.4867 2.8155 3.1860 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.4802 0.4980 0.5208 0.5486 0.5809 0.6177 0.6592 0.7057 0.7576 0.8159 0.8822 0.9595 1.0529 1.1705 1.3267 1.8789 2.1002 2.3586 2.6538 2.9861 3.3553 3.7317 4.1351 4.5655 5.0230 5.5075 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.4792 0.4969 0.5195 0.5471 0.5792 0.6156 0.6565 0.7023 0.7533 0.8103 0.8749 0.9497 1.0393 1.1512 1.2983 1.8069 2.0059 2.2372 2.5010 2.7972 3.1258 3.4624 3.8233 4.2085 4.6179 5.0517 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.4783 0.4959 0.5183 0.5457 0.5774 0.6135 0.6540 0.6990 0.7491 0.8049 0.8677 0.9402 1.0263 1.1328 1.2711 1.7386 1.9166 2.1227 2.3569 2.6193 2.9098 3.2091 3.5301 3.8729 4.2373 4.6233 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.4773 0.4948 0.5171 0.5443 0.5758 0.6115 0.6514 0.6958 0.7450 0.7996 0.8609 0.9310 1.0137 1.1150 1.2451 1.6741 1.8324 2.0149 2.2216 2.4524 2.7075 2.9720 3.2557 3.5587 3.8810 4.2225 4.5833 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.4764 0.4938 0.5160 0.5429 0.5741 0.6095 0.6489 0.6927 0.7410 0.7945 0.8542 0.9222 1.0017 1.0981 1.2204 1.6132 1.7533 1.9139 2.0950 2.2966 2.5188 2.7509 3.0000 3.2661 3.5492 3.8492 4.1663 4.5004 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.4755 0.4928 0.5148 0.5416 0.5725 0.6075 0.6465 0.6896 0.7371 0.7895 0.8478 0.9137 0.9901 1.0819 1.1969 1.5561 1.6793 1.8197 1.9772 2.1519 2.3437 2.5458 2.7629 2.9949 3.2417 3.5035 3.7801 4.0716 4.3780 4.6993 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.4749 0.4919 0.5137 0.5402 0.5709 0.6056 0.6441 0.6866 0.7334 0.7847 0.8416 0.9055 0.9791 1.0665 1.1747 1.5027 1.6104 1.7323 1.8682 2.0181 2.1822 2.3569 2.5446 2.7452 2.9587 3.1852 3.4246 3.6770 3.9423 4.2205 4.5117 99999.999 99999.999 99999.999 99999.999 99999.999 0.4737 0.4909 0.5127 0.5390 0.5694 0.6037 0.6418 0.6838 0.7298 0.7801 0.8357 0.8977 0.9685 1.0519 1.1537 1.4530 1.5467 1.6517 1.7679 1.8955 2.0343 2.1840 2.3449 2.5169 2.7001 2.8944 3.0999 3.3165 3.5443 3.7833 4.0334 4.2946 4.5670 99999.999 99999.999 99999.999 0.4728 0.4900 0.5116 0.5377 0.5678 0.6019 0.6396 0.6810 0.7263 0.7757 0.8299 0.8902 0.9584 1.0380 1.1339 1.4070 1.4880 1.5778 1.6764 1.7838 1.9000 2.0272 2.1639 2.3101 2.4659 2.6312 2.8060 2.9903 3.1842 3.3875 3.6005 3.8229 4.0548 4.2963 99999.999 99999.999 0.4720 0.4891 0.5106 0.5365 0.5664 0.6001 0.6373 0.6782 0.7229 0.7714 0.8245 0.8830 0.9489 1.0249 1.1154 1.3647 1.4344 1.5108 1.5937 1.6832 1.7794 1.8864 2.0016 2.1248 2.2561 2.3954 2.5428 2.6983 2.8618 3.0333 3.2130 3.4006 3.5964 3.8002 4.0121 4.2320 0.4710 0.4882 0.5096 0.5353 0.5649 0.5983 0.6352 0.6756 0.7196 0.7673 0.8192 0.8762 0.9398 1.0126 1.0981 1.3262 1.3860 1.4505 1.5197 1.5936 1.6723 1.7618 1.8580 1.9610 2.0707 2.1872 2.3076 2.4339 2.5660 2.7039 2.8476 2.9581 3.0614 3.1575 3.2464 3.3281 0.4633 0.4807 0.5013 0.5251 0.5522 0.5828 0.6168 0.6538 0.6934 0.7353 0.7795 0.8263 0.8766 0.9317 0.9934 1.1453 1.1821 1.2210 1.2620 1.3051 1.3504 1.3989 1.4500 1.5035 1.5596 1.6181 1.6752 1.7334 1.7928 1.8534 1.9151 1.9606 2.0014 2.0376 2.0691 2.0960 0.4564 0.4730 0.4925 0.5149 0.5402 0.5686 0.5998 0.6334 0.6692 0.7068 0.7461 0.7873 0.8308 0.8774 0.9282 1.0476 1.0753 1.1043 1.1345 1.1660 1.1988 1.2329 1.2683 1.3050 1.3429 1.3822 1.4188 1.4553 1.4919 1.5283 1.5648 1.5884 1.6078 1.6228 1.6336 1.6400 0.4501 0.4665 0.4853 0.5064 0.5303 0.5567 0.5856 0.6163 0.6489 0.6828 0.7182 0.7551 0.7939 0.8352 0.8798 0.9828 1.0062 1.0306 1.0558 1.0820 1.1092 1.1368 1.1653 1.1945 1.2245 1.2554 1.2831 1.3102 1.3369 1.3630 1.3887 1.4031 1.4135 1.4198 1.4220 1.4202 0.4447 0.4606 0.4787 0.4987 0.5214 0.5463 0.5732 0.6016 0.6315 0.6625 0.6946 0.7280 0.7630 0.8001 0.8399 0.9305 0.9507 0.9716 0.9932 1.0154 1.0384 1.0613 1.0847 1.1085 1.1328 1.1575 1.1787 1.1991 1.2186 1.2373 1.2551 1.2630 1.2670 1.2671 1.2633 1.2556 0.4404 0.4554 0.4726 0.4922 0.5139 0.5378 0.5632 0.5900 0.6178 0.6466 0.6763 0.7072 0.7394 0.7737 0.8103 0.8935 0.9119 0.9309 0.9505 0.9707 0.9915 1.0120 1.0327 1.0538 1.0752 1.0968 1.1149 1.1320 1.1480 1.1631 1.1772 1.1820 1.1831 1.1804 1.1739 1.1638 0.4363 0.4505 0.4670 0.4860 0.5070 0.5299 0.5541 0.5795 0.6057 0.6327 0.6605 0.6894 0.7195 0.7515 0.7857 0.8632 0.8802 0.8978 0.9159 0.9345 0.9536 0.9722 0.9910 1.0100 1.0292 1.0485 1.0642 1.0787 1.0922 1.1045 1.1158 1.1183 1.1172 1.1124 1.1040 1.0919 0.4325 0.4459 0.4618 0.4802 0.5006 0.5227 0.5459 0.5702 0.5952 0.6209 0.6473 0.6746 0.7032 0.7335 0.7660 0.8395 0.8556 0.8722 0.8892 0.9068 0.9247 0.9421 0.9595 0.9771 0.9948 1.0125 1.0266 1.0394 1.0511 1.0617 1.0710 1.0720 1.0694 1.0632 1.0534 1.0400 0.4288 0.4417 0.4570 0.4748 0.4947 0.5161 0.5387 0.5621 0.5863 0.6111 0.6366 0.6629 0.6905 0.7198 0.7513 0.8225 0.8381 0.8541 0.8706 0.8875 0.9049 0.9216 0.9383 0.9551 0.9720 0.9889 1.0021 1.0141 1.0249 1.0344 1.0428 1.0429 1.0396 1.0326 1.0221 1.0081 Debye-H B-gamma 0.3245 0.3283 0.3325 0.3371 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.3245 0.3283 0.3325 0.3371 0.3422 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.3245 0.3283 0.3325 0.3371 0.3422 0.3476 100000 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.3245 0.3283 0.3325 0.3371 0.3422 0.3476 0.3533 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.3245 0.3283 0.3325 0.3371 0.3422 0.3476 0.3533 0.3592 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.3245 0.3283 0.3325 0.3371 0.3422 0.3476 0.3532 0.3591 0.3655 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.3245 0.3283 0.3325 0.3371 0.3421 0.3475 0.3532 0.3591 0.3654 0.3721 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.3245 0.3283 0.3325 0.3370 0.3421 0.3475 0.3531 0.3590 0.3653 0.3718 0.3792 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.3245 0.3283 0.3325 0.3370 0.3421 0.3474 0.3530 0.3589 0.3651 0.3716 0.3789 0.3871 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.3245 0.3283 0.3324 0.3370 0.3420 0.3473 0.3529 0.3587 0.3649 0.3713 0.3785 0.3861 0.3965 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.3245 0.3283 0.3324 0.3369 0.3419 0.3472 0.3528 0.3585 0.3646 0.3709 0.3779 0.3854 0.3953 0.4085 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.3246 0.3283 0.3324 0.3369 0.3418 0.3471 0.3526 0.3583 0.3642 0.3705 0.3773 0.3845 0.3939 0.4047 0.4256 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.3246 0.3283 0.3323 0.3368 0.3417 0.3470 0.3524 0.3581 0.3640 0.3701 0.3768 0.3838 0.3928 0.4032 0.4223 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.3246 0.3283 0.3323 0.3367 0.3416 0.3468 0.3522 0.3578 0.3636 0.3696 0.3760 0.3829 0.3913 0.4010 0.4179 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.3246 0.3282 0.3323 0.3367 0.3415 0.3467 0.3520 0.3575 0.3632 0.3691 0.3754 0.3819 0.3899 0.3990 0.4138 0.4359 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.3246 0.3282 0.3322 0.3366 0.3414 0.3465 0.3518 0.3573 0.3628 0.3686 0.3747 0.3811 0.3886 0.3971 0.4100 0.4325 0.4393 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.3247 0.3282 0.3322 0.3365 0.3413 0.3464 0.3516 0.3570 0.3625 0.3682 0.3741 0.3802 0.3873 0.3953 0.4065 0.4292 0.4356 0.4425 0.4498 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.3247 0.3282 0.3321 0.3365 0.3412 0.3462 0.3514 0.3567 0.3621 0.3677 0.3735 0.3795 0.3861 0.3937 0.4033 0.4260 0.4320 0.4385 0.4453 0.4525 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.3247 0.3282 0.3321 0.3364 0.3411 0.3461 0.3512 0.3565 0.3618 0.3673 0.3729 0.3787 0.3850 0.3921 0.4004 0.4230 0.4286 0.4346 0.4410 0.4477 0.4548 0.4582 0.4606 0.4621 0.4625 0.4620 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.3247 0.3282 0.3321 0.3363 0.3410 0.3460 0.3510 0.3563 0.3615 0.3669 0.3724 0.3781 0.3842 0.3910 0.3989 0.4201 0.4254 0.4309 0.4369 0.4431 0.4497 0.4531 0.4557 0.4574 0.4584 0.4585 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.3248 0.3282 0.3320 0.3363 0.3409 0.3458 0.3509 0.3560 0.3612 0.3665 0.3719 0.3775 0.3834 0.3899 0.3975 0.4174 0.4223 0.4275 0.4329 0.4387 0.4448 0.4482 0.4510 0.4530 0.4544 0.4551 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.3248 0.3282 0.3320 0.3362 0.3408 0.3457 0.3507 0.3558 0.3609 0.3662 0.3715 0.3769 0.3826 0.3889 0.3961 0.4148 0.4193 0.4241 0.4292 0.4346 0.4402 0.4436 0.4465 0.4488 0.4506 0.4518 0.4538 100000 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.3248 0.3281 0.3319 0.3361 0.3407 0.3455 0.3505 0.3556 0.3607 0.3658 0.3710 0.3763 0.3819 0.3879 0.3948 0.4123 0.4165 0.4210 0.4257 0.4307 0.4359 0.4393 0.4423 0.4448 0.4469 0.4486 0.4508 0.4544 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.3249 0.3281 0.3319 0.3361 0.3406 0.3454 0.3504 0.3554 0.3604 0.3655 0.3706 0.3758 0.3811 0.3870 0.3935 0.4100 0.4139 0.4181 0.4224 0.4270 0.4318 0.4352 0.4383 0.4410 0.4435 0.4456 0.4485 0.4515 0.4545 0.4576 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.3249 0.3281 0.3318 0.3360 0.3405 0.3453 0.3502 0.3552 0.3602 0.3651 0.3701 0.3752 0.3805 0.3861 0.3923 0.4078 0.4115 0.4153 0.4193 0.4236 0.4280 0.4314 0.4345 0.4374 0.4401 0.4426 0.4456 0.4485 0.4514 0.4543 0.4573 99999.999 99999.999 99999.999 99999.999 99999.999 0.3249 0.3281 0.3318 0.3360 0.3404 0.3451 0.3500 0.3550 0.3599 0.3648 0.3697 0.3747 0.3798 0.3852 0.3912 0.4057 0.4091 0.4127 0.4165 0.4204 0.4244 0.4278 0.4310 0.4341 0.4370 0.4398 0.4428 0.4457 0.4485 0.4514 0.4541 0.4550 0.4551 99999.999 99999.999 99999.999 0.3250 0.3281 0.3318 0.3359 0.3404 0.3450 0.3499 0.3548 0.3597 0.3645 0.3693 0.3742 0.3792 0.3844 0.3901 0.4038 0.4070 0.4103 0.4138 0.4174 0.4212 0.4245 0.4277 0.4309 0.4340 0.4371 0.4401 0.4430 0.4458 0.4485 0.4511 0.4519 0.4520 0.4515 99999.999 99999.999 0.3250 0.3281 0.3317 0.3359 0.3403 0.3449 0.3497 0.3546 0.3594 0.3642 0.3690 0.3738 0.3786 0.3836 0.3891 0.4020 0.4050 0.4081 0.4113 0.4147 0.4182 0.4214 0.4247 0.4280 0.4313 0.4346 0.4375 0.4403 0.4431 0.4457 0.4482 0.4490 0.4491 0.4486 0.4474 0.4455 0.3249 0.3281 0.3317 0.3358 0.3402 0.3448 0.3496 0.3544 0.3592 0.3639 0.3686 0.3733 0.3780 0.3829 0.3882 0.4004 0.4032 0.4061 0.4091 0.4122 0.4154 0.4186 0.4219 0.4252 0.4286 0.4321 0.4350 0.4378 0.4405 0.4430 0.4454 0.4462 0.4463 0.4457 0.4446 0.4428 0.3251 0.3281 0.3315 0.3353 0.3395 0.3439 0.3483 0.3528 0.3573 0.3616 0.3658 0.3699 0.3739 0.3780 0.3822 0.3915 0.3936 0.3957 0.3978 0.4001 0.4024 0.4047 0.4070 0.4093 0.4117 0.4141 0.4161 0.4180 0.4198 0.4215 0.4231 0.4235 0.4234 0.4228 0.4218 0.4203 0.3252 0.3280 0.3312 0.3349 0.3388 0.3430 0.3472 0.3514 0.3556 0.3596 0.3635 0.3673 0.3710 0.3747 0.3784 0.3865 0.3882 0.3900 0.3918 0.3937 0.3956 0.3975 0.3993 0.4012 0.4031 0.4050 0.4065 0.4079 0.4092 0.4103 0.4113 0.4112 0.4107 0.4097 0.4083 0.4064 0.3283 0.3291 0.3310 0.3345 0.3383 0.3422 0.3463 0.3503 0.3542 0.3580 0.3616 0.3652 0.3686 0.3721 0.3756 0.3832 0.3848 0.3864 0.3881 0.3898 0.3916 0.3932 0.3949 0.3965 0.3982 0.3998 0.4011 0.4021 0.4031 0.4039 0.4045 0.4048 0.4048 0.4046 0.4042 0.4035 0.3302 0.3297 0.3308 0.3342 0.3378 0.3416 0.3455 0.3493 0.3530 0.3566 0.3601 0.3634 0.3667 0.3700 0.3734 0.3806 0.3821 0.3837 0.3853 0.3869 0.3885 0.3900 0.3915 0.3930 0.3945 0.3960 0.3970 0.3979 0.3986 0.3991 0.3995 0.3997 0.3998 0.3998 0.3996 0.3992 0.3309 0.3299 0.3307 0.3339 0.3375 0.3411 0.3449 0.3486 0.3521 0.3556 0.3590 0.3621 0.3654 0.3685 0.3719 0.3789 0.3804 0.3819 0.3835 0.3850 0.3866 0.3881 0.3896 0.3910 0.3924 0.3938 0.3948 0.3955 0.3961 0.3965 0.3967 0.3963 0.3956 0.3945 0.3931 0.3914 0.3304 0.3297 0.3306 0.3337 0.3372 0.3407 0.3443 0.3479 0.3514 0.3547 0.3580 0.3611 0.3643 0.3674 0.3707 0.3777 0.3792 0.3807 0.3822 0.3837 0.3853 0.3867 0.3882 0.3896 0.3909 0.3923 0.3932 0.3938 0.3943 0.3947 0.3948 0.3940 0.3927 0.3910 0.3889 0.3863 0.3288 0.3291 0.3305 0.3335 0.3369 0.3404 0.3439 0.3474 0.3508 0.3540 0.3573 0.3603 0.3635 0.3666 0.3699 0.3769 0.3784 0.3799 0.3814 0.3830 0.3845 0.3860 0.3874 0.3887 0.3901 0.3914 0.3922 0.3929 0.3933 0.3936 0.3937 0.3927 0.3912 0.3893 0.3868 0.3839 0.3261 0.3280 0.3304 0.3334 0.3366 0.3401 0.3435 0.3469 0.3503 0.3535 0.3567 0.3598 0.3629 0.3661 0.3694 0.3766 0.3781 0.3796 0.3812 0.3827 0.3843 0.3857 0.3872 0.3885 0.3899 0.3912 0.3920 0.3926 0.3931 0.3933 0.3934 0.3925 0.3911 0.3892 0.3870 0.3842 HKF-ext BINACL 2.7499 2.4700 2.1500 1.7900 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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1.8086 4.1907 5.9872 7.5641 9.3511 10.8877 12.3249 13.7657 15.2274 16.5575 19.1694 19.6656 20.1531 20.6318 21.1018 21.5631 22.0615 22.5664 23.0778 23.5958 24.1203 24.6514 25.1890 25.7331 26.2837 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.1080 -9.2653 -5.0965 -2.6044 -0.0315 1.7843 4.1767 5.9695 7.5432 9.3329 10.8679 12.3056 13.7460 15.2122 16.5400 19.1580 19.6556 20.1446 20.6249 21.0966 21.5596 22.0566 22.5591 23.0672 23.5808 24.1000 24.6247 25.1550 25.6909 26.2323 26.7792 99999.999 99999.999 99999.999 99999.999 99999.999 -15.0837 -9.2446 -5.0862 -2.6114 -0.0422 1.7624 4.1636 5.9530 7.5243 9.3156 10.8492 12.2875 13.7275 15.1979 16.5235 19.1474 19.6464 20.1368 20.6186 21.0919 21.5565 22.0522 22.5524 23.0573 23.5667 24.0808 24.5995 25.1228 25.6507 26.1831 26.7202 27.2619 27.8082 99999.999 99999.999 99999.999 -15.0555 -9.2251 -5.0784 -2.6181 -0.0521 1.7427 4.1515 5.9375 7.5074 9.2994 10.8317 12.2705 13.7104 15.1844 16.5080 19.1375 19.6378 20.1296 20.6129 21.0877 21.5539 22.0483 22.5463 23.0481 23.5536 24.0628 24.5756 25.0922 25.6124 26.1364 26.6641 27.1954 27.7305 28.2692 99999.999 99999.999 -15.0234 -9.2069 -5.0730 -2.6243 -0.0614 1.7252 4.1403 5.9232 7.4927 9.2842 10.8153 12.2547 13.6946 15.1718 16.4935 19.1284 19.6300 20.1231 20.6078 21.0840 21.5517 22.0449 22.5409 23.0397 23.5413 24.0458 24.5531 25.0633 25.5762 26.0920 26.6106 27.1321 27.6564 28.1835 28.7134 29.2462 -14.3877 -9.1900 -5.0700 -2.6300 -0.0700 1.7100 4.1300 5.9100 7.4800 9.2700 10.8000 12.2400 13.6800 15.1600 16.4800 19.1200 19.6228 20.1172 20.6032 21.0808 21.5500 22.0420 22.5360 23.0320 23.5300 24.0300 24.5320 25.0360 25.5420 26.0500 26.5600 27.0720 27.5860 28.1020 28.6200 29.1400 -13.6147 -9.0975 -5.3413 -2.6663 -0.1175 1.7838 4.1038 5.8563 7.5275 9.1775 10.7038 12.1550 13.6263 15.0838 16.4000 19.0775 19.5893 20.0932 20.5892 21.0773 21.5575 22.0411 22.5205 22.9957 23.4668 23.9338 24.3966 24.8552 25.3097 25.7601 26.2063 26.6483 27.0862 27.5200 27.9496 28.3750 -13.3115 -9.1200 -5.5200 -2.6500 -0.1000 1.8800 4.1200 5.8800 7.6600 9.2000 10.7300 12.1900 13.6600 15.1000 16.4200 19.1100 19.6252 20.1328 20.6328 21.1252 21.6100 22.0908 22.5652 23.0332 23.4948 23.9500 24.3988 24.8412 25.2772 25.7068 26.1300 26.5468 26.9572 27.3612 27.7588 28.1500 -13.5427 -9.2475 -5.5625 -2.5700 -0.0288 1.9288 4.1138 5.9438 7.8763 9.3425 10.8963 12.3625 13.7613 15.1913 16.5375 19.2000 19.7096 20.2115 20.7057 21.1923 21.6713 22.1609 22.6489 23.1354 23.6204 24.1038 24.5856 25.0659 25.5447 26.0219 26.4975 26.9716 27.4442 27.9152 28.3846 28.8525 -14.1147 -9.5100 -5.6000 -2.4600 0.1300 2.1400 4.2800 6.1600 8.1800 9.5900 11.1500 12.6200 13.9900 15.4100 16.7600 19.4000 19.9052 20.4028 20.8928 21.3752 21.8500 22.3424 22.8356 23.3296 23.8244 24.3200 24.8164 25.3136 25.8116 26.3104 26.8100 27.3104 27.8116 28.3136 28.8164 29.3200 -15.1094 -9.9263 -5.6113 -2.3250 0.4075 2.5638 4.6700 6.5813 8.5675 9.9488 11.4775 12.9575 14.3675 15.7813 17.0900 19.7188 20.2219 20.7174 21.2054 21.6859 22.1588 22.6447 23.1299 23.6144 24.0982 24.5813 25.0637 25.5454 26.0264 26.5067 26.9863 27.4652 27.9434 28.4209 28.8977 29.3738 -16.2808 -10.4400 -5.6600 -2.1500 0.7100 3.0500 5.1300 7.0500 9.0500 10.4000 11.9200 13.3900 14.8300 16.2300 17.5200 20.1300 20.6304 21.1236 21.6096 22.0884 22.5600 23.0400 23.5180 23.9940 24.4680 24.9400 25.4100 25.8780 26.3440 26.8080 27.2700 27.7300 28.1880 28.6440 29.0980 29.5500 -17.6288 -11.0513 -5.7463 -1.9350 1.0375 3.5988 5.6600 7.5663 9.6275 10.9438 12.4775 13.9175 15.3775 16.7563 18.0500 20.6338 21.1309 21.6214 22.1054 22.5829 23.0538 23.5285 24.0001 24.4686 24.9340 25.3963 25.8555 26.3116 26.7646 27.2145 27.6613 28.1050 28.5456 28.9831 29.4175 29.8488 -19.1534 -11.7600 -5.8700 -1.6800 1.3900 4.2100 6.2600 8.1300 10.3000 11.5800 13.1500 14.5400 16.0100 17.3600 18.6800 21.2300 21.7232 22.2108 22.6928 23.1692 23.6400 24.1100 24.5760 25.0380 25.4960 25.9500 26.4000 26.8460 27.2880 27.7260 28.1600 28.5900 29.0160 29.4380 29.8560 30.2700 H2O Enthalpy H(P,T) kcal/mol 0.0000000 0.4509000 0.9012000 1.3516000 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.0000000 0.4509000 0.9012000 1.3516000 1.8039000 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.0005000 0.4515000 0.9017000 1.3520000 1.8043000 2.2604000 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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5.2102000 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.0370000 0.4846000 0.9326000 1.3811000 1.8314000 2.2853000 2.7439000 3.2087000 3.6823000 4.1683000 4.6727000 5.2054000 5.7868000 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.0520000 0.4983000 0.9454000 1.3931000 1.8427000 2.2956000 2.7532000 3.2169000 3.6888000 4.1725000 4.6733000 5.2003000 5.7700000 6.4263000 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.0713000 0.5160000 0.9620000 1.4086000 1.8572000 2.3091000 2.7654000 3.2275000 3.6974000 4.1782000 4.6750000 5.1952000 5.7524000 6.3769000 7.1921000 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.0862000 0.5296000 0.9748000 1.4207000 1.8685000 2.3196000 2.7750000 3.2359000 3.7042000 4.1830000 4.6767000 5.1922000 5.7411000 6.3472000 7.0842000 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.1074000 0.5492000 0.9932000 1.4381000 1.8848000 2.3348000 2.7888000 3.2481000 3.7143000 4.1903000 4.6800000 5.1894000 5.7279000 6.3132000 6.9885000 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.1285000 0.5687000 1.0116000 1.4554000 1.9012000 2.3500000 2.8027000 3.2604000 3.7247000 4.1980000 4.6841000 5.1879000 5.7176000 6.2866000 6.9235000 9.2675000 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.1495000 0.5881000 1.0299000 1.4728000 1.9175000 2.3652000 2.8167000 3.2729000 3.7353000 4.2062000 4.6888000 5.1877000 5.7097000 6.2654000 6.8751000 8.5608000 9.1484000 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.1703000 0.6075000 1.0482000 1.4901000 1.9338000 2.3805000 2.8308000 3.2856000 3.7462000 4.2147000 4.6941000 5.1885000 5.7037000 6.2483000 6.8374000 8.3133000 8.7189000 9.1967000 9.7439000 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.1910000 0.6268000 1.0665000 1.5074000 1.9502000 2.3959000 2.8450000 3.2984000 3.7573000 4.2236000 4.7001000 5.1903000 5.6994000 6.2345000 6.8072000 8.1689000 8.5072000 8.8834000 9.3035000 9.7626000 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.2115000 0.6460000 1.0847000 1.5247000 1.9666000 2.4112000 2.8593000 3.3113000 3.7686000 4.2328000 4.7065000 5.1929000 5.6965000 6.2234000 6.7825000 8.0690000 8.3716000 8.6974000 9.0505000 9.4320000 9.8371000 10.2527000 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.2319000 0.6652000 1.1029000 1.5420000 1.9830000 2.4267000 2.8736000 3.3244000 3.7801000 4.2423000 4.7133000 5.1963000 5.6949000 6.2145000 6.7623000 7.9941000 8.2741000 8.5701000 8.8844000 9.2184000 9.5716000 9.9396000 10.3139000 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.2522000 0.6843000 1.1211000 1.5593000 1.9994000 2.4421000 2.8880000 3.3376000 3.7917000 4.2520000 4.7206000 5.2003000 5.6944000 6.2075000 6.7455000 7.9353000 8.1995000 8.4755000 8.7647000 9.0683000 9.3863000 9.7173000 10.0578000 10.4018000 10.7426000 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.2724000 0.7033000 1.1392000 1.5766000 2.0158000 2.4576000 2.9025000 3.3508000 3.8035000 4.2621000 4.7283000 5.2049000 5.6949000 6.2021000 6.7317000 7.8876000 8.1401000 8.4017000 8.6733000 8.9558000 9.2494000 9.5535000 9.8666000 10.1856000 10.5063000 10.8239000 11.1340000 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.2924000 0.7223000 1.1573000 1.5939000 2.0322000 2.4732000 2.9170000 3.3642000 3.8155000 4.2723000 4.7364000 5.2101000 5.6962000 6.1982000 6.7202000 7.8482000 8.0915000 8.3422000 8.6008000 8.8678000 9.1435000 9.4278000 9.7198000 10.0179000 10.3196000 10.6216000 10.9206000 11.2134000 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.3124000 0.7412000 1.1754000 1.6111000 2.0487000 2.4887000 2.9316000 3.3777000 3.8277000 4.2828000 4.7448000 5.2158000 5.6984000 6.1955000 6.7108000 7.8152000 8.0511000 8.2931000 8.5415000 8.7968000 9.0590000 9.3282000 9.6039000 9.8852000 10.1704000 10.4576000 10.7443000 11.0279000 11.3062000 11.5774000 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.3322000 0.7600000 1.1934000 1.6284000 2.0651000 2.5043000 2.9462000 3.3912000 3.8399000 4.2935000 4.7535000 5.2220000 5.7012000 6.1939000 6.7032000 7.7873000 8.0171000 8.2520000 8.4922000 8.7381000 8.9898000 9.2472000 9.5100000 9.7777000 10.0494000 10.3235000 10.5984000 10.8722000 11.1430000 11.4090000 11.6688000 99999.999 99999.999 99999.999 99999.999 99999.999 0.3519000 0.7788000 1.2114000 1.6456000 2.0815000 2.5199000 2.9609000 3.4049000 3.8523000 4.3044000 4.7625000 5.2286000 5.7047000 6.1933000 6.6972000 7.7635000 7.9881000 8.2171000 8.4506000 8.6889000 8.9320000 9.1799000 9.4325000 9.6892000 9.9495000 10.2124000 10.4768000 10.7411000 11.0039000 11.2636000 11.5191000 11.7691000 12.0130000 99999.999 99999.999 99999.999 0.3715000 0.7975000 1.2293000 1.6628000 2.0980000 2.5355000 2.9757000 3.4186000 3.8648000 4.3154000 4.7718000 5.2356000 5.7088000 6.1937000 6.6925000 7.7432000 7.9634000 8.1873000 8.4152000 8.6471000 8.8831000 9.1233000 9.3673000 9.6150000 9.8659000 10.1193000 10.3744000 10.6300000 10.8851000 11.1383000 11.3886000 11.6348000 11.8763000 12.1124000 99999.999 99999.999 0.3910000 0.8162000 1.2472000 1.6800000 2.1144000 2.5512000 2.9905000 3.4324000 3.8775000 4.3267000 4.7813000 5.2429000 5.7134000 6.1948000 6.6891000 7.7258000 7.9421000 8.1617000 8.3847000 8.6113000 8.8413000 9.0749000 9.3119000 9.5521000 9.7951000 10.0404000 10.2874000 10.5353000 10.7831000 11.0299000 11.2748000 11.5167000 11.7550000 11.9889000 12.2180000 12.4419000 0.4104000 0.8348000 1.2651000 1.6972000 2.1309000 2.5669000 3.0053000 3.4463000 3.8902000 4.3381000 4.7910000 5.2506000 5.7186000 6.1966000 6.6868000 7.7109000 7.9238000 8.1396000 8.3584000 8.5803000 8.8053000 9.0333000 9.2643000 9.4981000 9.7344000 9.9728000 10.2128000 10.4538000 10.6951000 10.9359000 11.1754000 11.4128000 11.6474000 11.8786000 12.1058000 12.3286000 0.6003000 1.0180000 1.4423000 1.8681000 2.2954000 2.7246000 3.1557000 3.5884000 4.0228000 4.4595000 4.8991000 5.3425000 5.7908000 6.2448000 6.7054000 7.6483000 7.8405000 8.0339000 8.2286000 8.4244000 8.6214000 8.8194000 9.0185000 9.2185000 9.4195000 9.6212000 9.8236000 10.0265000 10.2298000 10.4334000 10.6371000 10.8406000 11.0439000 11.2467000 11.4488000 11.6500000 0.7850000 1.1971000 1.6166000 2.0375000 2.4596000 2.8834000 3.3086000 3.7349000 4.1621000 4.5905000 5.0205000 5.4528000 5.8882000 6.3271000 6.7701000 7.6692000 7.8511000 8.0337000 8.2170000 8.4009000 8.5854000 8.7705000 8.9561000 9.1421000 9.3286000 9.5155000 9.7026000 9.8900000 10.0775000 10.2651000 10.4528000 10.6403000 10.8278000 11.0150000 11.2019000 11.3884000 0.9673000 1.3732000 1.7885000 2.2054000 2.6232000 3.0426000 3.4631000 3.8842000 4.3057000 4.7277000 5.1505000 5.5746000 6.0006000 6.4289000 6.8598000 7.7304000 7.9059000 8.0819000 8.2583000 8.4350000 8.6122000 8.7896000 8.9674000 9.1455000 9.3238000 9.5023000 9.6809000 9.8596000 10.0384000 10.2173000 10.3960000 10.5747000 10.7533000 10.9317000 11.1099000 11.2877000 1.1491000 1.5472000 1.9585000 2.3719000 2.7862000 3.2018000 3.6184000 4.0354000 4.4524000 4.8693000 5.2864000 5.7041000 6.1229000 6.5432000 6.9653000 7.8155000 7.9865000 8.1578000 8.3295000 8.5013000 8.6735000 8.8458000 9.0184000 9.1911000 9.3640000 9.5370000 9.7101000 9.8832000 10.0563000 10.2295000 10.4025000 10.5755000 10.7484000 10.9211000 11.0936000 11.2658000 1.3317000 1.7196000 2.1268000 2.5373000 2.9485000 3.3610000 3.7744000 4.1879000 4.6011000 5.0139000 5.4264000 5.8390000 6.2522000 6.6662000 7.0814000 7.9162000 8.0838000 8.2517000 8.4198000 8.5880000 8.7565000 8.9251000 9.0938000 9.2627000 9.4317000 9.6007000 9.7698000 9.9389000 10.1080000 10.2771000 10.4461000 10.6151000 10.7839000 10.9526000 11.1211000 11.2894000 1.5158000 1.8906000 2.2936000 2.7017000 3.1102000 3.5199000 3.9305000 4.3412000 4.7513000 5.1607000 5.5695000 5.9779000 6.3865000 6.7955000 7.2052000 8.0277000 8.1928000 8.3579000 8.5232000 8.6887000 8.8543000 9.0200000 9.1859000 9.3518000 9.5177000 9.6838000 9.8498000 10.0159000 10.1819000 10.3480000 10.5139000 10.6798000 10.8456000 11.0112000 11.1767000 11.3420000 1.7022000 2.0602000 2.4589000 2.8652000 3.2714000 3.6786000 4.0868000 4.4951000 4.9026000 5.3091000 5.7148000 6.1198000 6.5246000 6.9294000 7.3347000 8.1473000 8.3102000 8.4732000 8.6363000 8.7995000 8.9628000 9.1262000 9.2897000 9.4533000 9.6169000 9.7805000 9.9441000 10.1078000 10.2714000 10.4350000 10.5986000 10.7620000 10.9254000 11.0886000 11.2518000 11.4148000 99999.999 2.2282000 2.6223000 3.0278000 3.4320000 3.8370000 4.2431000 4.6493000 5.0546000 5.4588000 5.8618000 6.2640000 6.6656000 7.0670000 7.4685000 8.2729000 8.4340000 8.5952000 8.7565000 8.9179000 9.0793000 9.2408000 9.4024000 9.5640000 9.7256000 9.8873000 10.0490000 10.2107000 10.3723000 10.5339000 10.6955000 10.8570000 11.0184000 11.1797000 11.3410000 11.5020000 charge radius* mol wt. alkalinity *in actuality "ion size parameter" H+ +1 308 1.00794 1 [S] Refs: [S] Supcrt92 and later, [SA] Supcrt added here H2O 00 1. 18.0153 2 [S] [SN] In supcrt but not used; logK's added directly Cl- -1 181 35.453 3 [S] SO4-- -2 315 96.0616 4 [S] HCO3- -1 210 61.0172 1.0 5 [S] HS- -1 184 33.0720 1.0 6 [S] H4SiO4 +0 4.0 96.1154 7 [SA]Stef01 Al+++ +3 333 26.9815 8 [S] Ca++ +2 287 40.078 9 [S] Mg++ +2 254 24.312 10 [S] Fe++ +2 262 55.847 11 [S] K+ +1 227 39.102 12 [S] Na+ +1 191 22.9898 13 [S] Mn++ +2 268 54.9380 14 [S] Zn++ +2 262 65.37 15 [S] Cu+ +1 190 63.54 16 [S] Pb++ +2 308 207.19 17 [S] Ag+ +1 220 107.87 18 [S] Au+ +1 231 196.967 19 [S] Hg++ +2 298 200.59 20 [S] Sr++ +2 300 87.620 21 [S] Ba++ +2 322 137.340 22 [S] F- -1 133 18.998 23 [S] Sb(OH)3 0 400 172.756 24 [S] H2AsO3- -1 500 124.9357 25 [S] Ni++ +2 266 58.6934 26 [S] HPO4-- -2 316 95.979 1.0 27 [S] Co++ +2 262 58.9332 28 [S] MoO4-- -2 315 159.938 29 [S] UO2++ 2 500 270.03 30 [S] O2 aq. 0 999 32.000 31 [S] NH4+ +1 231 18.0386 32 [S] H3BO3 0 400 61.8331 33 [S] Ti(OH)4 0 400 115.909 34 [SA]Stef01 Ac- -1 200 59.050 1.0 35 [SN] Oxal-- -2 300 88.020 1.0 36 [SN] Suc-- -2 300 116.07 2.0 37 [SN] Mal-- -2 300 102.047 1.0 38 [SN] Pd++ +2 300 106.4 39 [S] Pt++ +2 300 195.09 40 [S] HTe- -1 200 128.608 41 [SA]RG97 Sn++ +2 300 118.69 42 [S] HSe- -1 200 79.96794 43 [S] WO4-- -2 334 247.84 44 [S] CH4,aq! 0 999 16.04 45 [S] H2,aq! 0 999 2.02 46 [S] N2,aq! 0 999 28.01 47 [S] NH3,aq! 0 999 17.030 48 [S] Sc+++ +3 333 44.9559 49 [S] Y+++ +3 333 88.9058 50 [S] La+++ +3 333 138.905 51 [S] Ce+++ +3 333 140.116 52 [S] Pr+++ +3 333 140.908 53 [S] Nd+++ +3 333 144.242 54 [S] Pm+++ +3 333 145.0 55 [S] Sm+++ +3 333 150.36 56 [S] Eu+++ +3 333 151.964 57 [S] Gd+++ +3 333 157.253 58 [S] Tb+++ +3 333 158.925 59 [S] Dy+++ +3 333 162.500 60 [S] Ho+++ +3 333 164.930 61 [S] Er+++ +3 333 167.259 62 [S] Tm+++ +3 333 168.934 63 [S] Yb+++ +3 333 173.054 64 [S] Lu+++ +3 333 174.967 65 [S] Li+ +1 164 6.938 66 [S] SiF6-2 SiF6(-2) P-T:All Charge =-2. Radius(Å) = 3.00 Alk. = 0.000 Ref: Shock07 4 4.000 1 1.000 7 6.000 23 -4.000 2 -27.179 -26.015 -25.290 -24.832 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -27.178 -26.015 -25.290 -24.832 -24.566 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -27.177 -26.013 -25.288 -24.830 -24.564 -24.453 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -27.174 -26.010 -25.285 -24.827 -24.561 -24.449 -24.472 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -27.168 -26.005 -25.280 -24.822 -24.555 -24.443 -24.466 -24.615 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -27.159 -25.997 -25.272 -24.813 -24.547 -24.434 -24.456 -24.603 -24.875 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -27.146 -25.984 -25.259 -24.801 -24.534 -24.421 -24.441 -24.587 -24.855 -25.260 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -27.128 -25.966 -25.242 -24.783 -24.515 -24.401 -24.420 -24.563 -24.828 -25.227 -25.792 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -27.102 -25.942 -25.217 -24.758 -24.490 -24.374 -24.391 -24.530 -24.791 -25.183 -25.735 -26.503 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -27.069 -25.909 -25.185 -24.726 -24.457 -24.339 -24.352 -24.487 -24.741 -25.123 -25.661 -26.402 -27.430 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -27.026 -25.867 -25.144 -24.684 -24.413 -24.293 -24.302 -24.431 -24.677 -25.048 -25.566 -26.275 -27.247 -28.633 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -26.972 -25.814 -25.091 -24.631 -24.358 -24.234 -24.239 -24.361 -24.597 -24.953 -25.447 -26.117 -27.024 -28.292 -30.331 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -26.931 -25.774 -25.051 -24.590 -24.316 -24.190 -24.191 -24.307 -24.536 -24.881 -25.359 -26.000 -26.860 -28.047 -29.927 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -26.874 -25.718 -24.995 -24.533 -24.257 -24.127 -24.122 -24.232 -24.450 -24.780 -25.235 -25.840 -26.638 -27.719 -29.390 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -26.819 -25.663 -24.940 -24.477 -24.198 -24.065 -24.056 -24.158 -24.367 -24.683 -25.117 -25.688 -26.430 -27.418 -28.903 -29.854 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -26.766 -25.609 -24.886 -24.422 -24.142 -24.005 -23.991 -24.086 -24.286 -24.589 -25.003 -25.543 -26.235 -27.140 -28.462 -29.456 -30.022 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -26.715 -25.557 -24.833 -24.368 -24.086 -23.946 -23.927 -24.016 -24.207 -24.498 -24.893 -25.405 -26.053 -26.884 -28.062 -29.158 -29.624 -30.205 -31.166 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -26.665 -25.506 -24.781 -24.315 -24.031 -23.888 -23.865 -23.947 -24.130 -24.409 -24.788 -25.273 -25.881 -26.647 -27.699 -28.864 -29.297 -29.778 -30.363 -31.174 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -26.618 -25.457 -24.731 -24.264 -23.978 -23.832 -23.804 -23.880 -24.054 -24.323 -24.686 -25.148 -25.720 -26.428 -27.371 -28.589 -28.994 -29.433 -29.923 -30.502 -31.236 -32.212 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -26.572 -25.409 -24.682 -24.213 -23.925 -23.776 -23.744 -23.815 -23.981 -24.239 -24.588 -25.028 -25.568 -26.226 -27.076 -28.333 -28.714 -29.123 -29.566 -30.059 -30.626 -31.307 -32.145 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -26.527 -25.362 -24.634 -24.164 -23.874 -23.722 -23.685 -23.751 -23.909 -24.158 -24.493 -24.914 -25.426 -26.040 -26.810 -28.094 -28.455 -28.838 -29.250 -29.695 -30.186 -30.738 -31.376 -32.121 -32.987 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -26.485 -25.316 -24.587 -24.115 -23.823 -23.669 -23.628 -23.688 -23.839 -24.078 -24.401 -24.805 -25.291 -25.868 -26.571 -27.869 -28.212 -28.575 -28.961 -29.373 -29.818 -30.303 -30.839 -31.439 -32.115 -32.870 -33.701 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -26.444 -25.271 -24.541 -24.068 -23.774 -23.616 -23.572 -23.626 -23.771 -24.001 -24.311 -24.700 -25.164 -25.709 -26.358 -27.658 -27.984 -28.329 -28.694 -29.080 -29.492 -29.934 -30.410 -30.929 -31.495 -32.115 -32.787 -33.508 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -26.404 -25.228 -24.496 -24.021 -23.725 -23.565 -23.516 -23.566 -23.704 -23.925 -24.225 -24.599 -25.045 -25.562 -26.166 -27.457 -27.770 -28.098 -28.445 -28.810 -29.196 -29.606 -30.042 -30.508 -31.008 -31.543 -32.116 -32.724 -33.360 -34.016 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -26.366 -25.186 -24.451 -23.976 -23.677 -23.514 -23.462 -23.507 -23.639 -23.852 -24.141 -24.502 -24.931 -25.426 -25.994 -27.267 -27.567 -27.881 -28.211 -28.558 -28.923 -29.308 -29.714 -30.143 -30.597 -31.077 -31.584 -32.116 -32.670 -33.240 -33.818 99999.999 99999.999 99999.999 99999.999 99999.999 -26.329 -25.145 -24.408 -23.931 -23.630 -23.465 -23.409 -23.449 -23.574 -23.780 -24.060 -24.409 -24.823 -25.299 -25.839 -27.086 -27.373 -27.675 -27.990 -28.321 -28.668 -29.032 -29.414 -29.815 -30.236 -30.677 -31.137 -31.617 -32.114 -32.623 -33.138 -33.655 -34.163 99999.999 99999.999 99999.999 -26.294 -25.105 -24.366 -23.887 -23.584 -23.416 -23.357 -23.392 -23.511 -23.710 -23.981 -24.319 -24.719 -25.179 -25.698 -26.912 -27.189 -27.479 -27.781 -28.098 -28.429 -28.775 -29.137 -29.515 -29.910 -30.321 -30.748 -31.189 -31.644 -32.108 -32.579 -33.050 -33.515 -33.970 99999.999 99999.999 -26.260 -25.065 -24.325 -23.844 -23.539 -23.368 -23.306 -23.336 -23.450 -23.641 -23.903 -24.231 -24.620 -25.066 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-27.226 -27.452 -27.681 -27.913 -28.148 -25.737 -24.261 -23.394 -22.832 -22.457 -22.212 -22.065 -21.993 -21.984 -22.028 -22.119 -22.252 -22.422 -22.626 -22.859 -23.405 -23.526 -23.651 -23.780 -23.913 -24.049 -24.189 -24.334 -24.482 -24.634 -24.790 -24.950 -25.113 -25.281 -25.452 -25.627 -25.806 -25.988 -26.173 -26.362 -26.555 -25.731 -24.127 -23.203 -22.606 -22.206 -21.938 -21.768 -21.672 -21.636 -21.650 -21.706 -21.801 -21.928 -22.086 -22.271 -22.710 -22.808 -22.910 -23.015 -23.123 -23.234 -23.348 -23.466 -23.587 -23.711 -23.839 -23.969 -24.103 -24.241 -24.381 -24.525 -24.672 -24.822 -24.975 -25.132 -25.292 -25.779 -24.038 -23.051 -22.417 -21.989 -21.699 -21.507 -21.389 -21.329 -21.317 -21.344 -21.406 -21.498 -21.618 -21.762 -22.114 -22.194 -22.277 -22.362 -22.451 -22.542 -22.636 -22.733 -22.832 -22.935 -23.040 -23.149 -23.260 -23.374 -23.491 -23.611 -23.733 -23.859 -23.988 -24.119 -24.254 -25.872 -23.985 -22.933 -22.259 -21.803 -21.489 -21.276 -21.137 -21.056 -21.020 -21.023 -21.057 -21.119 -21.206 -21.316 -21.595 -21.659 -21.726 -21.796 -21.868 -21.943 -22.021 -22.101 -22.183 -22.268 -22.356 -22.446 -22.539 -22.635 -22.733 -22.834 -22.938 -23.044 -23.153 -23.265 -23.379 -26.004 -23.964 -22.843 -22.127 -21.642 -21.305 -21.071 -20.913 -20.811 -20.755 -20.735 -20.745 -20.781 -20.841 -20.921 -21.137 -21.189 -21.243 -21.299 -21.358 -21.419 -21.482 -21.548 -21.617 -21.687 -21.760 -21.836 -21.914 -21.995 -22.078 -22.163 -22.251 -22.342 -22.435 -22.531 -22.630 99999.999 -23.970 -22.777 -22.020 -21.504 -21.142 -20.888 -20.711 -20.591 -20.516 -20.476 -20.465 -20.479 -20.514 -20.569 -20.731 -20.771 -20.813 -20.858 -20.905 -20.954 -21.006 -21.060 -21.116 -21.175 -21.236 -21.299 -21.365 -21.433 -21.503 -21.576 -21.652 -21.729 -21.810 -21.893 -21.978 HSiO3- HSiO3(-) P-T:All Charge =-1. Radius(Å) = 1.81 Alk. = 0.000 Ref: Shock07 3 -1.000 1 -1.000 2 1.000 7 10.286 9.845 9.495 9.233 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.286 9.845 9.495 9.233 9.048 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.285 9.845 9.494 9.233 9.047 8.928 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.283 9.843 9.493 9.232 9.046 8.927 8.864 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.280 9.841 9.492 9.230 9.045 8.925 8.862 8.849 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.276 9.838 9.489 9.227 9.042 8.923 8.860 8.846 8.878 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.269 9.832 9.484 9.223 9.039 8.919 8.856 8.843 8.874 8.948 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.259 9.825 9.478 9.218 9.034 8.914 8.851 8.837 8.868 8.942 9.062 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.246 9.815 9.469 9.210 9.026 8.907 8.844 8.830 8.860 8.933 9.051 9.222 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.227 9.800 9.457 9.199 9.016 8.898 8.835 8.820 8.850 8.921 9.037 9.203 9.438 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.203 9.782 9.441 9.185 9.003 8.885 8.822 8.808 8.836 8.906 9.018 9.179 9.403 9.728 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.171 9.757 9.421 9.166 8.986 8.869 8.806 8.791 8.819 8.887 8.995 9.150 9.361 9.658 10.158 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.146 9.738 9.404 9.152 8.972 8.856 8.793 8.778 8.805 8.872 8.978 9.127 9.330 9.609 10.052 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.110 9.710 9.380 9.131 8.953 8.837 8.775 8.759 8.785 8.850 8.953 9.097 9.288 9.546 9.933 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.074 9.682 9.356 9.109 8.933 8.818 8.756 8.740 8.766 8.829 8.929 9.067 9.249 9.488 9.834 11.040 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.037 9.653 9.332 9.087 8.912 8.799 8.737 8.721 8.746 8.808 8.905 9.038 9.211 9.436 9.749 10.419 10.818 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.999 9.624 9.307 9.065 8.892 8.779 8.718 8.702 8.726 8.787 8.881 9.010 9.176 9.387 9.673 10.232 10.460 10.778 11.255 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.962 9.595 9.282 9.042 8.871 8.759 8.699 8.683 8.707 8.766 8.858 8.983 9.143 9.342 9.604 10.116 10.291 10.505 10.781 11.149 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.924 9.565 9.256 9.019 8.850 8.739 8.680 8.664 8.687 8.745 8.836 8.957 9.111 9.300 9.543 10.027 10.176 10.348 10.553 10.802 11.110 11.489 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.885 9.535 9.230 8.996 8.828 8.719 8.660 8.644 8.667 8.724 8.813 8.932 9.080 9.261 9.487 9.954 10.088 10.236 10.405 10.601 10.830 11.101 11.419 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.847 9.504 9.204 8.973 8.807 8.699 8.640 8.625 8.647 8.704 8.791 8.907 9.051 9.224 9.437 9.891 10.014 10.148 10.296 10.462 10.649 10.863 11.107 11.384 11.692 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.808 9.473 9.178 8.949 8.785 8.678 8.620 8.605 8.628 8.683 8.769 8.882 9.022 9.190 9.391 9.835 9.949 10.073 10.207 10.354 10.517 10.697 10.898 11.122 11.369 11.639 11.926 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.768 9.442 9.151 8.925 8.763 8.657 8.600 8.585 8.608 8.663 8.747 8.858 8.995 9.157 9.349 9.784 9.892 10.008 10.132 10.266 10.412 10.570 10.744 10.934 11.142 11.367 11.607 11.860 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.729 9.411 9.124 8.901 8.741 8.636 8.580 8.565 8.588 8.642 8.725 8.835 8.969 9.127 9.310 9.737 9.840 9.949 10.066 10.190 10.324 10.468 10.623 10.791 10.971 11.165 11.372 11.590 11.816 12.048 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.689 9.379 9.097 8.876 8.718 8.615 8.559 8.545 8.568 8.622 8.704 8.812 8.943 9.098 9.275 9.693 9.792 9.896 10.006 10.124 10.248 10.381 10.523 10.674 10.836 11.008 11.191 11.383 11.582 11.788 11.997 99999.999 99999.999 99999.999 99999.999 99999.999 9.649 9.347 9.069 8.852 8.695 8.593 8.539 8.525 8.547 8.601 8.683 8.789 8.919 9.070 9.242 9.652 9.747 9.847 9.952 10.063 10.181 10.305 10.437 10.577 10.724 10.881 11.045 11.218 11.397 11.581 11.770 11.961 12.152 99999.999 99999.999 99999.999 9.608 9.315 9.041 8.827 8.672 8.572 8.518 8.505 8.527 8.581 8.661 8.767 8.895 9.043 9.212 9.613 9.705 9.801 9.902 10.009 10.120 10.238 10.362 10.492 10.629 10.773 10.924 11.082 11.245 11.414 11.586 11.761 11.936 12.111 99999.999 99999.999 9.568 9.282 9.013 8.802 8.649 8.550 8.497 8.485 8.507 8.560 8.640 8.745 8.871 9.017 9.183 9.576 9.665 9.758 9.856 9.958 10.065 10.177 10.294 10.417 10.546 10.681 10.821 10.967 11.118 11.273 11.432 11.594 11.757 11.920 12.082 12.241 9.527 9.250 8.985 8.776 8.626 8.528 8.476 8.464 8.487 8.540 8.619 8.723 8.847 8.992 9.155 9.540 9.627 9.717 9.812 9.910 10.013 10.121 10.233 10.350 10.472 10.599 10.731 10.867 11.008 11.154 11.302 11.453 11.605 11.758 11.911 12.061 9.104 8.909 8.690 8.511 8.382 8.300 8.259 8.254 8.280 8.333 8.410 8.508 8.624 8.756 8.902 9.236 9.309 9.384 9.461 9.540 9.622 9.705 9.791 9.878 9.968 10.060 10.154 10.249 10.347 10.446 10.547 10.649 10.753 10.858 10.964 11.070 8.662 8.549 8.377 8.229 8.123 8.058 8.030 8.034 8.067 8.124 8.202 8.298 8.410 8.536 8.675 8.984 9.051 9.119 9.188 9.259 9.331 9.405 9.480 9.557 9.635 9.714 9.794 9.876 9.959 10.043 10.128 10.214 10.302 10.390 10.479 10.568 8.204 8.174 8.048 7.933 7.851 7.804 7.791 7.807 7.847 7.910 7.991 8.089 8.201 8.325 8.460 8.756 8.819 8.883 8.949 9.016 9.083 9.152 9.222 9.292 9.364 9.437 9.510 9.585 9.660 9.737 9.814 9.892 9.971 10.050 10.130 10.211 7.733 7.785 7.708 7.626 7.569 7.542 7.544 7.572 7.622 7.692 7.779 7.880 7.993 8.118 8.251 8.542 8.603 8.665 8.728 8.792 8.857 8.923 8.990 9.057 9.126 9.194 9.264 9.335 9.406 9.478 9.550 9.623 9.697 9.771 9.846 9.922 7.251 7.386 7.357 7.310 7.278 7.272 7.290 7.331 7.393 7.471 7.564 7.670 7.787 7.913 8.047 8.336 8.396 8.457 8.519 8.582 8.646 8.710 8.775 8.840 8.906 8.973 9.040 9.108 9.177 9.246 9.315 9.386 9.456 9.527 9.599 9.671 6.760 6.977 6.998 6.986 6.981 6.995 7.030 7.086 7.158 7.246 7.347 7.458 7.579 7.709 7.845 8.135 8.195 8.256 8.318 8.380 8.443 8.506 8.570 8.635 8.700 8.765 8.831 8.898 8.965 9.032 9.100 9.168 9.237 9.306 9.376 9.445 6.260 6.560 6.631 6.654 6.676 6.712 6.765 6.835 6.920 7.018 7.127 7.245 7.372 7.505 7.645 7.938 7.999 8.060 8.122 8.184 8.247 8.310 8.373 8.437 8.502 8.567 8.632 8.698 8.764 8.831 8.897 8.965 9.032 9.100 9.168 9.237 99999.999 6.135 6.258 6.317 6.366 6.424 6.496 6.581 6.678 6.787 6.905 7.031 7.163 7.302 7.445 7.744 7.805 7.867 7.929 7.992 8.055 8.118 8.182 8.246 8.311 8.375 8.441 8.506 8.572 8.638 8.704 8.771 8.838 8.906 8.973 9.041 Ca(HSiO3)+ Ca(HSiO3)(1) P-T:All Charge = 1. Radius(Å) = 2.31 Alk. = 0.000 Ref: Shock07 4 -1.000 1 1.000 9 -1.000 2 1.000 7 9.253 8.835 8.414 8.029 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.253 8.835 8.414 8.029 7.684 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.252 8.835 8.414 8.028 7.684 7.378 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.251 8.834 8.413 8.028 7.684 7.378 7.105 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.249 8.832 8.411 8.026 7.683 7.377 7.104 6.858 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.245 8.829 8.409 8.025 7.681 7.376 7.103 6.857 6.633 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.240 8.825 8.406 8.022 7.679 7.374 7.101 6.856 6.632 6.424 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.233 8.820 8.401 8.018 7.675 7.371 7.099 6.854 6.631 6.424 6.226 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.223 8.812 8.394 8.012 7.670 7.367 7.096 6.852 6.629 6.423 6.227 6.034 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.209 8.801 8.385 8.004 7.664 7.361 7.091 6.848 6.627 6.422 6.228 6.037 5.843 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.190 8.786 8.373 7.994 7.655 7.354 7.085 6.843 6.624 6.421 6.228 6.041 5.851 5.654 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.165 8.767 8.357 7.980 7.643 7.344 7.077 6.837 6.619 6.418 6.228 6.045 5.860 5.668 5.469 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.145 8.751 8.344 7.969 7.633 7.335 7.070 6.831 6.615 6.415 6.228 6.047 5.867 5.680 5.470 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.117 8.728 8.325 7.952 7.619 7.323 7.060 6.823 6.609 6.411 6.227 6.050 5.876 5.696 5.490 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.087 8.705 8.305 7.936 7.605 7.311 7.049 6.814 6.602 6.407 6.225 6.052 5.883 5.711 5.515 6.048 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.057 8.681 8.285 7.918 7.589 7.298 7.038 6.805 6.594 6.402 6.223 6.053 5.889 5.725 5.540 5.637 5.783 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.026 8.656 8.264 7.900 7.574 7.284 7.026 6.795 6.587 6.396 6.219 6.053 5.894 5.736 5.564 5.543 5.578 5.657 5.768 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.994 8.631 8.243 7.882 7.558 7.270 7.014 6.785 6.578 6.390 6.216 6.053 5.898 5.746 5.585 5.506 5.505 5.525 5.571 5.634 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.962 8.605 8.221 7.863 7.541 7.255 7.001 6.774 6.569 6.383 6.211 6.051 5.900 5.754 5.603 5.487 5.472 5.468 5.478 5.504 5.540 5.571 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.929 8.579 8.199 7.843 7.524 7.241 6.988 6.763 6.560 6.376 6.206 6.049 5.902 5.761 5.619 5.478 5.454 5.438 5.431 5.434 5.448 5.467 5.485 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.896 8.552 8.176 7.824 7.507 7.225 6.975 6.752 6.551 6.368 6.201 6.046 5.902 5.766 5.631 5.473 5.445 5.422 5.405 5.396 5.394 5.399 5.408 5.416 5.420 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.862 8.525 8.153 7.803 7.489 7.210 6.961 6.740 6.541 6.360 6.195 6.043 5.901 5.769 5.641 5.470 5.439 5.413 5.391 5.374 5.362 5.356 5.355 5.357 5.360 5.360 5.356 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.827 8.497 8.129 7.783 7.471 7.194 6.947 6.728 6.530 6.352 6.188 6.038 5.900 5.771 5.649 5.468 5.437 5.408 5.382 5.360 5.343 5.329 5.321 5.316 5.313 5.312 5.310 5.306 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.792 8.469 8.105 7.762 7.452 7.177 6.933 6.715 6.520 6.343 6.182 6.034 5.897 5.771 5.654 5.468 5.435 5.405 5.377 5.352 5.331 5.313 5.298 5.288 5.280 5.274 5.270 5.267 5.263 5.258 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.757 8.440 8.081 7.740 7.433 7.160 6.918 6.702 6.508 6.333 6.174 6.028 5.894 5.771 5.656 5.467 5.434 5.403 5.374 5.347 5.323 5.302 5.284 5.269 5.257 5.247 5.240 5.234 5.229 5.225 5.222 99999.999 99999.999 99999.999 99999.999 99999.999 8.721 8.411 8.056 7.718 7.414 7.143 6.903 6.689 6.497 6.324 6.166 6.022 5.890 5.769 5.657 5.467 5.434 5.402 5.372 5.344 5.319 5.296 5.275 5.257 5.241 5.228 5.217 5.209 5.202 5.196 5.192 5.190 5.189 99999.999 99999.999 99999.999 8.684 8.382 8.030 7.696 7.394 7.126 6.887 6.675 6.485 6.314 6.158 6.016 5.886 5.766 5.657 5.467 5.434 5.402 5.371 5.343 5.316 5.291 5.269 5.248 5.230 5.215 5.201 5.190 5.180 5.173 5.167 5.163 5.162 5.162 99999.999 99999.999 8.647 8.352 8.005 7.674 7.374 7.108 6.872 6.661 6.473 6.303 6.149 6.009 5.881 5.763 5.655 5.467 5.433 5.401 5.371 5.342 5.315 5.289 5.265 5.243 5.223 5.205 5.190 5.176 5.164 5.155 5.147 5.141 5.138 5.136 5.137 5.140 8.609 8.321 7.979 7.651 7.354 7.090 6.855 6.647 6.461 6.293 6.140 6.002 5.875 5.759 5.652 5.466 5.433 5.401 5.371 5.342 5.314 5.288 5.263 5.240 5.219 5.199 5.182 5.166 5.152 5.141 5.131 5.123 5.118 5.114 5.113 5.114 8.211 7.997 7.700 7.405 7.134 6.893 6.679 6.489 6.320 6.170 6.034 5.912 5.801 5.700 5.608 5.447 5.418 5.390 5.363 5.336 5.311 5.286 5.262 5.238 5.216 5.194 5.173 5.152 5.133 5.114 5.096 5.079 5.062 5.047 5.033 5.019 7.777 7.642 7.392 7.132 6.890 6.672 6.478 6.308 6.156 6.022 5.903 5.796 5.700 5.613 5.535 5.400 5.375 5.352 5.330 5.308 5.287 5.266 5.246 5.227 5.208 5.190 5.172 5.155 5.138 5.121 5.105 5.090 5.074 5.060 5.045 5.031 7.315 7.261 7.061 6.838 6.625 6.431 6.259 6.108 5.974 5.856 5.752 5.660 5.578 5.505 5.440 5.329 5.310 5.291 5.273 5.256 5.239 5.223 5.208 5.193 5.178 5.164 5.150 5.137 5.124 5.111 5.099 5.087 5.075 5.063 5.052 5.041 6.829 6.860 6.712 6.526 6.343 6.175 6.025 5.892 5.776 5.675 5.587 5.509 5.441 5.381 5.328 5.241 5.226 5.211 5.198 5.185 5.172 5.161 5.149 5.138 5.128 5.118 5.108 5.099 5.090 5.081 5.072 5.064 5.056 5.048 5.040 5.032 6.324 6.441 6.347 6.200 6.048 5.906 5.778 5.665 5.567 5.481 5.408 5.344 5.290 5.243 5.202 5.137 5.127 5.117 5.107 5.098 5.090 5.082 5.074 5.067 5.061 5.055 5.049 5.043 5.038 5.032 5.027 5.023 5.018 5.014 5.009 5.005 5.803 6.008 5.968 5.861 5.741 5.625 5.519 5.427 5.346 5.277 5.219 5.169 5.128 5.093 5.064 5.021 5.015 5.009 5.003 4.998 4.994 4.990 4.986 4.983 4.980 4.977 4.975 4.973 4.971 4.969 4.968 4.966 4.965 4.964 4.963 4.962 5.269 5.563 5.578 5.512 5.423 5.334 5.252 5.179 5.117 5.064 5.021 4.985 4.956 4.934 4.917 4.895 4.893 4.891 4.889 4.888 4.887 4.887 4.887 4.887 4.888 4.888 4.889 4.891 4.892 4.894 4.895 4.897 4.899 4.901 4.903 4.905 99999.999 5.107 5.177 5.153 5.097 5.035 4.976 4.924 4.880 4.843 4.815 4.793 4.777 4.767 4.761 4.760 4.762 4.763 4.766 4.768 4.771 4.774 4.778 4.781 4.785 4.789 4.794 4.798 4.803 4.807 4.812 4.817 4.822 4.827 4.832 4.837 Mg(HSiO3)+ Mg(HSiO3)(1) P-T:All Charge = 1. Radius(Å) = 2.31 Alk. = 0.000 Ref: Shock07 4 -1.000 1 1.000 10 -1.000 2 1.000 7 8.929 8.585 8.221 7.886 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.929 8.585 8.221 7.886 7.589 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.929 8.585 8.221 7.886 7.589 7.328 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.927 8.584 8.220 7.885 7.588 7.327 7.098 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.925 8.582 8.219 7.884 7.587 7.327 7.097 6.894 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.921 8.579 8.217 7.882 7.586 7.325 7.096 6.893 6.710 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.916 8.575 8.213 7.880 7.583 7.323 7.095 6.892 6.709 6.542 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.908 8.569 8.208 7.876 7.580 7.321 7.092 6.890 6.708 6.542 6.384 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.897 8.561 8.202 7.870 7.575 7.317 7.089 6.888 6.707 6.541 6.385 6.231 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.883 8.550 8.193 7.862 7.569 7.311 7.085 6.884 6.705 6.540 6.386 6.234 6.077 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.863 8.535 8.180 7.852 7.560 7.304 7.079 6.880 6.701 6.539 6.386 6.238 6.085 5.922 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.837 8.515 8.164 7.838 7.548 7.294 7.071 6.873 6.697 6.536 6.387 6.242 6.095 5.938 5.761 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.816 8.499 8.151 7.827 7.539 7.286 7.064 6.868 6.693 6.534 6.386 6.244 6.102 5.951 5.770 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.786 8.476 8.132 7.811 7.525 7.274 7.054 6.860 6.687 6.530 6.385 6.247 6.111 5.967 5.794 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.755 8.452 8.112 7.794 7.510 7.262 7.043 6.851 6.680 6.526 6.384 6.249 6.118 5.982 5.821 6.176 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.723 8.427 8.092 7.776 7.495 7.249 7.032 6.842 6.673 6.521 6.381 6.251 6.124 5.996 5.847 5.917 6.004 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.691 8.402 8.071 7.759 7.480 7.235 7.021 6.832 6.665 6.515 6.378 6.251 6.129 6.007 5.870 5.858 5.876 5.920 5.969 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.658 8.377 8.049 7.740 7.464 7.221 7.009 6.822 6.657 6.509 6.375 6.250 6.133 6.017 5.891 5.837 5.833 5.841 5.863 5.887 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.624 8.350 8.027 7.721 7.448 7.207 6.997 6.812 6.649 6.503 6.370 6.249 6.135 6.025 5.909 5.829 5.815 5.808 5.810 5.819 5.829 5.827 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.590 8.324 8.005 7.702 7.431 7.192 6.984 6.801 6.640 6.496 6.366 6.247 6.137 6.032 5.924 5.827 5.808 5.794 5.785 5.782 5.783 5.785 5.779 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.555 8.296 7.982 7.682 7.414 7.177 6.971 6.790 6.630 6.488 6.360 6.244 6.137 6.037 5.937 5.826 5.805 5.788 5.773 5.763 5.757 5.753 5.749 5.741 5.725 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.520 8.269 7.959 7.662 7.396 7.162 6.957 6.778 6.621 6.480 6.355 6.241 6.137 6.040 5.947 5.827 5.805 5.785 5.768 5.754 5.742 5.734 5.727 5.720 5.711 5.696 5.676 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.484 8.240 7.935 7.642 7.378 7.146 6.944 6.766 6.610 6.472 6.348 6.237 6.135 6.042 5.954 5.829 5.806 5.785 5.766 5.750 5.735 5.723 5.713 5.704 5.696 5.686 5.673 5.657 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.447 8.212 7.911 7.621 7.359 7.130 6.929 6.754 6.600 6.463 6.341 6.232 6.133 6.043 5.959 5.831 5.808 5.786 5.767 5.748 5.732 5.718 5.706 5.695 5.685 5.675 5.665 5.654 5.641 5.626 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.410 8.183 7.886 7.599 7.341 7.113 6.915 6.741 6.589 6.454 6.334 6.227 6.130 6.042 5.962 5.833 5.810 5.788 5.768 5.749 5.732 5.716 5.702 5.689 5.678 5.668 5.658 5.648 5.638 5.628 5.617 99999.999 99999.999 99999.999 99999.999 99999.999 8.373 8.153 7.861 7.577 7.322 7.096 6.900 6.728 6.578 6.445 6.327 6.221 6.126 6.041 5.963 5.834 5.811 5.790 5.769 5.750 5.732 5.716 5.701 5.687 5.675 5.663 5.653 5.643 5.634 5.625 5.617 5.609 5.602 99999.999 99999.999 99999.999 8.335 8.123 7.836 7.555 7.302 7.079 6.885 6.715 6.566 6.435 6.319 6.215 6.122 6.038 5.963 5.835 5.813 5.792 5.771 5.752 5.734 5.717 5.701 5.687 5.673 5.661 5.650 5.640 5.631 5.623 5.615 5.609 5.603 5.598 99999.999 99999.999 8.296 8.092 7.810 7.533 7.282 7.062 6.869 6.701 6.554 6.425 6.310 6.208 6.117 6.035 5.961 5.836 5.814 5.793 5.773 5.754 5.736 5.719 5.703 5.688 5.674 5.661 5.650 5.639 5.629 5.621 5.613 5.607 5.602 5.598 5.596 5.595 8.257 8.061 7.784 7.510 7.262 7.044 6.853 6.687 6.542 6.414 6.301 6.201 6.111 6.031 5.959 5.837 5.815 5.795 5.775 5.756 5.738 5.721 5.705 5.690 5.676 5.662 5.650 5.639 5.629 5.620 5.613 5.606 5.601 5.597 5.595 5.594 7.844 7.732 7.503 7.264 7.044 6.849 6.679 6.531 6.404 6.293 6.197 6.113 6.039 5.974 5.918 5.824 5.807 5.792 5.777 5.763 5.749 5.736 5.723 5.711 5.700 5.688 5.678 5.667 5.658 5.648 5.640 5.632 5.624 5.617 5.611 5.605 7.395 7.371 7.194 6.992 6.800 6.629 6.480 6.352 6.242 6.148 6.068 5.999 5.940 5.889 5.846 5.779 5.768 5.757 5.748 5.739 5.730 5.722 5.714 5.707 5.700 5.693 5.687 5.681 5.675 5.670 5.665 5.660 5.655 5.651 5.647 5.643 6.918 6.984 6.861 6.698 6.537 6.391 6.263 6.154 6.062 5.984 5.919 5.865 5.820 5.783 5.753 5.710 5.704 5.699 5.693 5.689 5.685 5.681 5.678 5.676 5.673 5.671 5.669 5.668 5.666 5.665 5.664 5.664 5.663 5.662 5.662 5.662 6.417 6.577 6.510 6.386 6.256 6.136 6.031 5.941 5.866 5.805 5.755 5.715 5.684 5.660 5.643 5.623 5.622 5.620 5.620 5.620 5.620 5.621 5.622 5.623 5.625 5.627 5.629 5.632 5.635 5.637 5.640 5.644 5.647 5.650 5.654 5.657 5.898 6.153 6.142 6.060 5.962 5.868 5.785 5.716 5.659 5.614 5.579 5.553 5.535 5.524 5.518 5.521 5.524 5.527 5.530 5.534 5.538 5.543 5.548 5.554 5.559 5.565 5.571 5.578 5.584 5.591 5.597 5.604 5.611 5.618 5.625 5.632 5.361 5.714 5.761 5.721 5.656 5.589 5.529 5.480 5.441 5.412 5.392 5.380 5.375 5.376 5.382 5.407 5.413 5.420 5.428 5.436 5.444 5.452 5.461 5.470 5.480 5.489 5.499 5.509 5.519 5.529 5.539 5.549 5.559 5.570 5.580 5.590 4.812 5.262 5.369 5.371 5.339 5.300 5.264 5.234 5.213 5.201 5.196 5.198 5.206 5.219 5.236 5.282 5.293 5.304 5.315 5.326 5.338 5.350 5.363 5.375 5.388 5.401 5.414 5.427 5.441 5.454 5.467 5.481 5.494 5.508 5.521 5.534 99999.999 4.800 4.967 5.012 5.014 5.002 4.990 4.981 4.978 4.982 4.992 5.008 5.028 5.053 5.082 5.149 5.163 5.178 5.193 5.208 5.223 5.239 5.255 5.271 5.287 5.303 5.320 5.336 5.352 5.369 5.385 5.402 5.418 5.434 5.450 5.467 NaHSiO3,aq NaHSiO3(0) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 4 -1.000 1 1.000 13 -1.000 2 1.000 7 8.070 8.014 7.935 7.872 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.070 8.014 7.935 7.872 7.832 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.069 8.014 7.935 7.871 7.831 7.814 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.068 8.013 7.934 7.871 7.831 7.813 7.815 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.066 8.011 7.933 7.870 7.830 7.813 7.814 7.831 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.063 8.009 7.931 7.868 7.829 7.811 7.813 7.830 7.857 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.058 8.005 7.928 7.865 7.826 7.810 7.812 7.829 7.857 7.891 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.051 8.000 7.923 7.862 7.823 7.807 7.810 7.827 7.855 7.891 7.928 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.042 7.993 7.917 7.857 7.819 7.803 7.807 7.825 7.854 7.890 7.928 7.963 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.029 7.983 7.909 7.850 7.813 7.798 7.802 7.821 7.851 7.888 7.928 7.965 7.991 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.012 7.970 7.898 7.840 7.805 7.791 7.797 7.817 7.848 7.886 7.927 7.967 7.997 8.006 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.989 7.952 7.884 7.828 7.794 7.782 7.789 7.810 7.843 7.883 7.926 7.969 8.004 8.022 7.990 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.970 7.938 7.872 7.818 7.786 7.775 7.782 7.805 7.838 7.880 7.925 7.970 8.008 8.032 8.015 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.943 7.917 7.854 7.803 7.773 7.763 7.773 7.797 7.832 7.875 7.922 7.970 8.013 8.045 8.044 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.916 7.895 7.836 7.787 7.759 7.752 7.763 7.788 7.825 7.870 7.919 7.970 8.017 8.055 8.067 8.075 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.888 7.873 7.818 7.771 7.745 7.740 7.752 7.779 7.818 7.864 7.916 7.969 8.020 8.064 8.087 8.180 8.147 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.859 7.851 7.799 7.755 7.731 7.727 7.741 7.770 7.810 7.858 7.912 7.967 8.022 8.071 8.103 8.214 8.212 8.191 8.135 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.829 7.827 7.779 7.738 7.716 7.714 7.730 7.760 7.802 7.852 7.907 7.965 8.023 8.076 8.117 8.236 8.244 8.243 8.230 8.196 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.799 7.803 7.759 7.721 7.701 7.700 7.718 7.750 7.793 7.844 7.902 7.962 8.023 8.080 8.128 8.253 8.266 8.274 8.276 8.268 8.246 8.205 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.768 7.779 7.738 7.703 7.685 7.687 7.706 7.739 7.784 7.837 7.896 7.958 8.022 8.083 8.137 8.266 8.282 8.296 8.305 8.309 8.305 8.291 8.265 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.737 7.754 7.717 7.684 7.669 7.672 7.693 7.728 7.774 7.829 7.890 7.954 8.020 8.085 8.145 8.276 8.296 8.313 8.327 8.337 8.343 8.343 8.335 8.319 8.294 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.705 7.729 7.696 7.665 7.652 7.658 7.680 7.717 7.764 7.821 7.883 7.949 8.018 8.086 8.150 8.285 8.306 8.326 8.344 8.359 8.370 8.378 8.381 8.378 8.369 8.354 8.334 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.672 7.703 7.674 7.646 7.635 7.642 7.667 7.705 7.754 7.812 7.876 7.944 8.014 8.085 8.153 8.292 8.315 8.337 8.358 8.376 8.392 8.404 8.414 8.419 8.421 8.418 8.410 8.399 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.639 7.676 7.651 7.627 7.618 7.627 7.653 7.693 7.744 7.803 7.869 7.938 8.011 8.084 8.155 8.297 8.323 8.347 8.369 8.390 8.409 8.425 8.439 8.451 8.459 8.464 8.465 8.464 8.460 8.455 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.605 7.649 7.628 7.607 7.600 7.611 7.639 7.680 7.733 7.794 7.861 7.932 8.006 8.082 8.156 8.302 8.329 8.354 8.378 8.401 8.423 8.442 8.460 8.475 8.488 8.499 8.507 8.512 8.516 8.518 8.519 99999.999 99999.999 99999.999 99999.999 99999.999 7.571 7.622 7.605 7.586 7.582 7.595 7.624 7.667 7.721 7.784 7.852 7.925 8.001 8.079 8.156 8.305 8.333 8.360 8.386 8.411 8.435 8.456 8.477 8.495 8.512 8.527 8.539 8.550 8.559 8.567 8.574 8.580 8.586 99999.999 99999.999 99999.999 7.536 7.594 7.581 7.566 7.564 7.579 7.610 7.654 7.710 7.774 7.844 7.918 7.996 8.075 8.154 8.308 8.337 8.366 8.393 8.419 8.444 8.468 8.491 8.512 8.531 8.549 8.566 8.581 8.594 8.606 8.617 8.628 8.639 8.649 99999.999 99999.999 7.501 7.566 7.557 7.544 7.545 7.562 7.595 7.641 7.698 7.763 7.835 7.911 7.990 8.071 8.152 8.310 8.340 8.370 8.398 8.426 8.453 8.478 8.503 8.526 8.548 8.569 8.588 8.606 8.622 8.638 8.653 8.667 8.681 8.695 8.710 8.725 7.466 7.538 7.533 7.523 7.526 7.545 7.579 7.627 7.686 7.753 7.826 7.903 7.984 8.066 8.149 8.311 8.342 8.373 8.403 8.432 8.460 8.487 8.513 8.538 8.562 8.585 8.606 8.627 8.646 8.665 8.683 8.700 8.717 8.734 8.751 8.769 7.086 7.231 7.270 7.291 7.318 7.358 7.411 7.475 7.549 7.630 7.718 7.809 7.904 8.001 8.098 8.294 8.332 8.371 8.409 8.446 8.483 8.520 8.557 8.593 8.628 8.663 8.697 8.731 8.765 8.798 8.830 8.862 8.894 8.925 8.957 8.987 6.670 6.892 6.977 7.032 7.086 7.147 7.219 7.300 7.390 7.486 7.587 7.691 7.799 7.908 8.019 8.240 8.284 8.328 8.371 8.414 8.458 8.500 8.543 8.585 8.627 8.668 8.709 8.750 8.790 8.830 8.869 8.909 8.947 8.986 9.024 9.061 6.226 6.528 6.662 6.751 6.833 6.917 7.009 7.107 7.212 7.323 7.438 7.555 7.675 7.797 7.919 8.162 8.211 8.259 8.307 8.355 8.403 8.450 8.497 8.544 8.591 8.637 8.683 8.728 8.773 8.818 8.862 8.907 8.950 8.994 9.036 9.079 5.758 6.144 6.327 6.453 6.563 6.671 6.783 6.900 7.021 7.146 7.274 7.405 7.537 7.670 7.803 8.067 8.120 8.172 8.224 8.276 8.328 8.379 8.430 8.481 8.532 8.582 8.632 8.681 8.730 8.779 8.827 8.875 8.923 8.970 9.017 9.064 5.271 5.741 5.977 6.140 6.280 6.412 6.545 6.680 6.817 6.957 7.099 7.242 7.386 7.530 7.674 7.958 8.015 8.071 8.127 8.182 8.238 8.293 8.347 8.402 8.456 8.510 8.563 8.616 8.668 8.721 8.773 8.824 8.875 8.926 8.976 9.026 4.767 5.324 5.613 5.814 5.984 6.142 6.296 6.450 6.604 6.759 6.914 7.070 7.226 7.381 7.535 7.839 7.899 7.958 8.018 8.077 8.136 8.194 8.252 8.310 8.367 8.424 8.481 8.537 8.593 8.648 8.703 8.757 8.812 8.865 8.918 8.971 4.249 4.894 5.237 5.478 5.679 5.862 6.038 6.211 6.381 6.551 6.721 6.889 7.056 7.222 7.387 7.709 7.773 7.836 7.899 7.962 8.024 8.085 8.147 8.207 8.268 8.328 8.388 8.447 8.505 8.564 8.622 8.679 8.736 8.792 8.848 8.904 99999.999 4.454 4.851 5.132 5.364 5.574 5.772 5.964 6.151 6.337 6.520 6.701 6.880 7.057 7.231 7.573 7.640 7.706 7.772 7.838 7.903 7.968 8.033 8.097 8.160 8.223 8.285 8.347 8.409 8.470 8.531 8.591 8.650 8.709 8.768 8.826 Ag(CO3)- Ag(CO3)(-) P-T:All Charge =-1. Radius(Å) = 1.81 Alk. = 0.000 Ref: Shock07 3 -1.000 1 1.000 18 1.000 5 7.527 7.642 7.752 7.859 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.527 7.642 7.752 7.859 7.964 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.527 7.641 7.751 7.859 7.964 8.066 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.526 7.640 7.750 7.858 7.963 8.066 8.166 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.524 7.638 7.748 7.856 7.961 8.064 8.165 8.264 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.521 7.635 7.746 7.853 7.959 8.062 8.163 8.262 8.359 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.517 7.631 7.742 7.849 7.955 8.058 8.159 8.259 8.356 8.452 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.511 7.625 7.736 7.844 7.949 8.053 8.154 8.254 8.351 8.447 8.542 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.503 7.617 7.727 7.836 7.942 8.046 8.147 8.247 8.345 8.441 8.536 8.629 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.492 7.605 7.716 7.825 7.932 8.036 8.138 8.238 8.336 8.433 8.528 8.621 8.712 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.478 7.591 7.702 7.811 7.918 8.023 8.126 8.227 8.325 8.422 8.517 8.611 8.702 8.785 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.459 7.571 7.683 7.793 7.901 8.007 8.110 8.211 8.311 8.408 8.503 8.597 8.689 8.775 8.834 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.445 7.556 7.668 7.779 7.888 7.994 8.098 8.200 8.299 8.397 8.493 8.586 8.678 8.766 8.842 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.424 7.535 7.647 7.759 7.869 7.976 8.080 8.183 8.283 8.381 8.477 8.571 8.663 8.752 8.837 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.402 7.513 7.626 7.739 7.849 7.957 8.063 8.166 8.267 8.365 8.462 8.556 8.648 8.738 8.826 8.419 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.381 7.491 7.605 7.719 7.830 7.939 8.045 8.149 8.251 8.350 8.447 8.541 8.633 8.722 8.811 8.739 8.609 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.360 7.469 7.584 7.698 7.811 7.920 8.028 8.132 8.234 8.334 8.431 8.526 8.618 8.707 8.796 8.810 8.772 8.694 8.569 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.338 7.447 7.563 7.678 7.791 7.902 8.010 8.115 8.218 8.318 8.416 8.511 8.603 8.692 8.780 8.837 8.828 8.801 8.749 8.671 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.316 7.425 7.541 7.658 7.772 7.884 7.992 8.099 8.202 8.303 8.401 8.496 8.588 8.677 8.764 8.848 8.853 8.847 8.828 8.792 8.740 8.678 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.294 7.403 7.520 7.637 7.753 7.865 7.975 8.082 8.186 8.287 8.386 8.481 8.574 8.663 8.749 8.852 8.864 8.869 8.866 8.853 8.829 8.793 8.750 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.272 7.380 7.498 7.617 7.733 7.847 7.957 8.065 8.169 8.271 8.370 8.467 8.559 8.648 8.734 8.851 8.868 8.880 8.886 8.886 8.878 8.862 8.837 8.807 8.774 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.250 7.358 7.477 7.596 7.714 7.828 7.940 8.048 8.153 8.256 8.355 8.452 8.545 8.634 8.719 8.847 8.867 8.884 8.896 8.904 8.906 8.902 8.892 8.876 8.855 8.831 8.806 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.228 7.336 7.455 7.576 7.694 7.810 7.922 8.031 8.137 8.240 8.340 8.437 8.531 8.620 8.705 8.841 8.864 8.884 8.900 8.913 8.922 8.926 8.926 8.920 8.910 8.896 8.880 8.862 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.205 7.313 7.434 7.555 7.675 7.791 7.904 8.014 8.121 8.225 8.325 8.423 8.516 8.606 8.691 8.834 8.859 8.881 8.900 8.917 8.931 8.941 8.947 8.949 8.947 8.942 8.933 8.922 8.910 8.896 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.183 7.291 7.412 7.535 7.655 7.773 7.887 7.997 8.105 8.209 8.310 8.408 8.502 8.592 8.678 8.826 8.852 8.876 8.898 8.917 8.935 8.949 8.960 8.968 8.972 8.973 8.971 8.967 8.960 8.952 8.943 99999.999 99999.999 99999.999 99999.999 99999.999 7.160 7.268 7.391 7.514 7.636 7.754 7.869 7.980 8.088 8.193 8.295 8.394 8.488 8.579 8.665 8.818 8.844 8.870 8.893 8.915 8.935 8.952 8.967 8.979 8.988 8.995 8.998 8.999 8.998 8.995 8.991 8.985 8.978 99999.999 99999.999 99999.999 7.137 7.246 7.369 7.494 7.616 7.735 7.851 7.963 8.072 8.178 8.280 8.379 8.474 8.566 8.652 8.808 8.836 8.863 8.888 8.911 8.933 8.952 8.970 8.985 8.998 9.009 9.017 9.023 9.026 9.028 9.028 9.026 9.024 9.020 99999.999 99999.999 7.115 7.223 7.347 7.473 7.597 7.717 7.834 7.947 8.056 8.162 8.265 8.365 8.460 8.552 8.640 8.798 8.827 8.855 8.881 8.906 8.929 8.950 8.970 8.988 9.004 9.018 9.029 9.039 9.047 9.052 9.056 9.059 9.060 9.059 9.058 9.056 7.092 7.200 7.325 7.452 7.577 7.698 7.816 7.930 8.040 8.147 8.250 8.350 8.447 8.539 8.627 8.788 8.818 8.846 8.873 8.899 8.924 8.947 8.968 8.988 9.006 9.023 9.037 9.050 9.061 9.070 9.078 9.083 9.088 9.091 9.093 9.094 6.858 6.970 7.106 7.244 7.380 7.512 7.638 7.760 7.878 7.991 8.101 8.206 8.308 8.406 8.500 8.676 8.710 8.743 8.775 8.806 8.837 8.867 8.897 8.926 8.954 8.982 9.008 9.034 9.060 9.085 9.109 9.132 9.154 9.176 9.197 9.218 6.617 6.736 6.883 7.034 7.182 7.324 7.460 7.591 7.716 7.836 7.952 8.063 8.169 8.272 8.371 8.558 8.594 8.629 8.663 8.697 8.730 8.763 8.796 8.828 8.859 8.890 8.920 8.950 8.980 9.009 9.038 9.066 9.094 9.121 9.148 9.174 6.371 6.498 6.659 6.823 6.982 7.136 7.282 7.421 7.554 7.681 7.803 7.920 8.032 8.139 8.243 8.438 8.475 8.512 8.548 8.584 8.619 8.654 8.688 8.722 8.755 8.788 8.820 8.852 8.884 8.915 8.946 8.976 9.006 9.036 9.065 9.094 6.120 6.258 6.432 6.610 6.782 6.946 7.103 7.251 7.392 7.526 7.654 7.777 7.894 8.007 8.115 8.318 8.357 8.395 8.433 8.470 8.507 8.543 8.579 8.614 8.649 8.683 8.717 8.750 8.783 8.816 8.848 8.880 8.911 8.942 8.973 9.003 5.865 6.015 6.205 6.396 6.581 6.757 6.923 7.081 7.230 7.372 7.506 7.635 7.757 7.875 7.987 8.199 8.239 8.279 8.318 8.357 8.395 8.432 8.469 8.506 8.541 8.577 8.612 8.647 8.681 8.715 8.748 8.781 8.813 8.846 8.878 8.909 5.607 5.771 5.975 6.181 6.379 6.567 6.744 6.910 7.068 7.217 7.358 7.493 7.621 7.743 7.860 8.080 8.121 8.163 8.203 8.243 8.283 8.321 8.360 8.397 8.434 8.471 8.507 8.543 8.578 8.613 8.648 8.682 8.715 8.748 8.781 8.814 5.346 5.525 5.745 5.966 6.177 6.376 6.564 6.740 6.906 7.062 7.210 7.351 7.484 7.612 7.733 7.961 8.004 8.047 8.089 8.130 8.171 8.211 8.250 8.289 8.328 8.366 8.403 8.440 8.476 8.512 8.548 8.583 8.617 8.651 8.685 8.718 99999.999 5.277 5.514 5.750 5.974 6.185 6.383 6.569 6.743 6.907 7.062 7.209 7.348 7.481 7.607 7.843 7.888 7.932 7.975 8.018 8.060 8.101 8.142 8.182 8.222 8.261 8.299 8.337 8.374 8.411 8.448 8.484 8.519 8.554 8.589 8.623 Ag(CO3)2-3 Ag(CO3)2(-3) P-T:All Charge =-3. Radius(Å) = 3.00 Alk. = 0.000 Ref: Shock07 3 -2.000 1 1.000 18 2.000 5 18.543 18.506 18.502 18.527 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.543 18.506 18.502 18.527 18.578 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.542 18.505 18.501 18.526 18.577 18.653 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.540 18.503 18.499 18.524 18.575 18.651 18.752 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.537 18.500 18.496 18.520 18.572 18.648 18.749 18.875 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.531 18.494 18.490 18.515 18.566 18.643 18.743 18.869 19.022 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.523 18.486 18.482 18.507 18.558 18.635 18.735 18.861 19.013 19.197 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.512 18.474 18.470 18.495 18.547 18.623 18.724 18.849 19.001 19.183 19.405 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.496 18.458 18.454 18.479 18.531 18.608 18.708 18.833 18.983 19.164 19.383 19.655 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.475 18.435 18.432 18.458 18.510 18.587 18.687 18.811 18.960 19.139 19.354 19.620 19.956 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.447 18.406 18.403 18.430 18.482 18.559 18.659 18.782 18.930 19.106 19.317 19.575 19.897 20.314 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.410 18.369 18.366 18.394 18.447 18.523 18.623 18.746 18.892 19.065 19.270 19.518 19.824 20.216 20.765 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.382 18.339 18.337 18.365 18.419 18.496 18.595 18.717 18.862 19.033 19.234 19.476 19.770 20.143 20.678 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.341 18.297 18.296 18.325 18.379 18.456 18.556 18.677 18.820 18.988 19.184 19.416 19.694 20.042 20.537 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.299 18.255 18.254 18.284 18.339 18.417 18.516 18.636 18.778 18.943 19.135 19.358 19.623 19.947 20.399 19.876 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.258 18.212 18.212 18.243 18.299 18.378 18.477 18.596 18.737 18.899 19.086 19.302 19.554 19.856 20.267 20.262 20.183 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.216 18.169 18.170 18.202 18.259 18.338 18.437 18.557 18.696 18.856 19.039 19.248 19.488 19.772 20.145 20.302 20.335 20.338 20.374 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.174 18.126 18.128 18.162 18.220 18.299 18.398 18.517 18.655 18.813 18.992 19.195 19.425 19.692 20.031 20.275 20.345 20.399 20.443 20.509 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.131 18.083 18.086 18.121 18.180 18.260 18.359 18.478 18.615 18.771 18.947 19.144 19.365 19.617 19.927 20.228 20.311 20.388 20.457 20.525 20.610 20.744 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.089 18.040 18.044 18.080 18.140 18.221 18.320 18.438 18.575 18.729 18.902 19.095 19.308 19.546 19.831 20.174 20.263 20.349 20.431 20.511 20.593 20.689 20.816 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.046 17.997 18.002 18.039 18.100 18.182 18.282 18.399 18.535 18.688 18.858 19.046 19.253 19.480 19.743 20.116 20.208 20.298 20.387 20.474 20.562 20.653 20.754 20.877 21.027 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.003 17.954 17.960 17.998 18.061 18.143 18.243 18.361 18.495 18.647 18.815 18.999 19.200 19.418 19.663 20.058 20.150 20.242 20.334 20.425 20.517 20.609 20.705 20.810 20.928 21.064 21.219 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.960 17.910 17.918 17.957 18.021 18.104 18.205 18.322 18.456 18.606 18.772 18.953 19.149 19.359 19.590 20.000 20.092 20.185 20.277 20.370 20.464 20.558 20.653 20.752 20.858 20.972 21.097 21.233 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.916 17.867 17.875 17.916 17.981 18.065 18.166 18.284 18.417 18.566 18.730 18.908 19.100 19.304 19.524 19.943 20.034 20.126 20.219 20.313 20.407 20.501 20.597 20.695 20.795 20.900 21.010 21.127 21.249 21.376 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.873 17.823 17.833 17.875 17.941 18.026 18.128 18.245 18.378 18.526 18.689 18.864 19.052 19.251 19.463 19.886 19.976 20.068 20.160 20.254 20.348 20.443 20.538 20.635 20.733 20.834 20.937 21.043 21.153 21.264 21.377 99999.999 99999.999 99999.999 99999.999 99999.999 17.829 17.779 17.791 17.835 17.902 17.987 18.090 18.207 18.340 18.487 18.648 18.821 19.006 19.201 19.406 19.830 19.920 20.010 20.102 20.194 20.288 20.382 20.478 20.574 20.671 20.770 20.869 20.970 21.073 21.176 21.279 21.381 21.480 99999.999 99999.999 99999.999 17.785 17.735 17.748 17.794 17.862 17.949 18.051 18.169 18.301 18.448 18.607 18.779 18.961 19.153 19.354 19.775 19.864 19.953 20.044 20.135 20.228 20.322 20.417 20.512 20.609 20.706 20.803 20.902 21.000 21.099 21.196 21.292 21.386 21.475 99999.999 99999.999 17.741 17.692 17.706 17.753 17.822 17.910 18.013 18.131 18.263 18.409 18.567 18.737 18.918 19.107 19.305 19.722 19.809 19.897 19.987 20.077 20.169 20.262 20.356 20.451 20.546 20.642 20.738 20.835 20.931 21.027 21.122 21.215 21.305 21.391 21.473 21.548 17.697 17.648 17.663 17.712 17.783 17.871 17.975 18.093 18.225 18.370 18.527 18.696 18.875 19.062 19.257 19.669 19.755 19.842 19.930 20.020 20.111 20.202 20.295 20.389 20.483 20.578 20.674 20.769 20.864 20.959 21.052 21.143 21.232 21.317 21.398 21.474 17.247 17.203 17.235 17.300 17.386 17.487 17.599 17.722 17.854 17.995 18.145 18.303 18.469 18.640 18.817 19.186 19.262 19.339 19.417 19.496 19.575 19.656 19.738 19.820 19.904 19.988 20.073 20.158 20.245 20.331 20.417 20.504 20.590 20.676 20.761 20.845 16.787 16.752 16.803 16.888 16.991 17.106 17.229 17.358 17.495 17.637 17.784 17.937 18.095 18.257 18.423 18.763 18.833 18.903 18.974 19.045 19.117 19.190 19.263 19.337 19.411 19.486 19.562 19.639 19.716 19.793 19.872 19.951 20.030 20.109 20.189 20.270 16.317 16.297 16.369 16.475 16.596 16.726 16.862 17.001 17.144 17.289 17.438 17.589 17.744 17.900 18.059 18.381 18.446 18.512 18.578 18.644 18.711 18.777 18.845 18.913 18.981 19.050 19.119 19.189 19.259 19.329 19.401 19.473 19.545 19.618 19.691 19.765 15.840 15.837 15.933 16.061 16.202 16.348 16.498 16.648 16.799 16.950 17.102 17.255 17.408 17.562 17.716 18.027 18.089 18.152 18.214 18.277 18.340 18.403 18.467 18.530 18.594 18.658 18.723 18.788 18.853 18.918 18.984 19.051 19.118 19.185 19.253 19.321 15.356 15.374 15.495 15.646 15.808 15.972 16.136 16.299 16.459 16.618 16.774 16.930 17.084 17.238 17.390 17.694 17.755 17.815 17.876 17.936 17.997 18.057 18.118 18.178 18.239 18.300 18.361 18.423 18.484 18.546 18.608 18.671 18.733 18.797 18.860 18.924 14.867 14.908 15.056 15.231 15.414 15.596 15.776 15.952 16.123 16.290 16.453 16.613 16.770 16.925 17.077 17.378 17.437 17.497 17.556 17.615 17.673 17.732 17.791 17.850 17.908 17.967 18.026 18.085 18.144 18.203 18.263 18.322 18.382 18.442 18.502 18.563 14.373 14.440 14.615 14.816 15.021 15.222 15.418 15.607 15.790 15.966 16.137 16.302 16.463 16.621 16.775 17.075 17.134 17.192 17.251 17.309 17.367 17.424 17.482 17.539 17.597 17.654 17.711 17.769 17.826 17.883 17.941 17.998 18.056 18.114 18.172 18.231 99999.999 13.969 14.174 14.401 14.628 14.848 15.061 15.264 15.459 15.646 15.825 15.997 16.163 16.324 16.480 16.782 16.841 16.899 16.958 17.015 17.073 17.130 17.187 17.244 17.300 17.357 17.413 17.469 17.526 17.582 17.638 17.694 17.751 17.807 17.864 17.921 Ag+2 Ag(+2) P-T:All Charge = 2. Radius(Å) = 3.00 Alk. = 0.000 Ref: Shock07 5 1.125 1 1.000 18 0.125 4 -0.125 6 -0.500 2 31.531 29.414 27.623 26.089 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 31.531 29.414 27.623 26.089 24.760 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 31.531 29.414 27.623 26.088 24.760 23.600 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 31.530 29.413 27.623 26.088 24.759 23.600 22.581 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 31.530 29.413 27.622 26.087 24.759 23.599 22.581 21.681 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 31.529 29.412 27.621 26.086 24.758 23.598 22.579 21.680 20.882 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 31.527 29.410 27.619 26.085 24.756 23.596 22.578 21.678 20.880 20.170 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 31.525 29.408 27.617 26.082 24.754 23.594 22.575 21.675 20.877 20.167 19.537 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 31.522 29.405 27.614 26.079 24.751 23.591 22.572 21.671 20.873 20.163 19.532 18.974 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 31.519 29.401 27.610 26.075 24.747 23.587 22.567 21.667 20.867 20.157 19.525 18.965 18.468 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 31.514 29.396 27.604 26.070 24.741 23.581 22.561 21.660 20.861 20.149 19.516 18.954 18.455 17.997 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 31.508 29.389 27.598 26.063 24.734 23.574 22.554 21.652 20.852 20.139 19.504 18.940 18.438 17.986 17.510 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 31.503 29.384 27.592 26.058 24.729 23.568 22.548 21.646 20.845 20.132 19.496 18.929 18.425 17.974 17.556 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 31.497 29.377 27.585 26.050 24.721 23.561 22.540 21.638 20.836 20.121 19.483 18.914 18.406 17.952 17.559 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 31.490 29.370 27.578 26.043 24.714 23.553 22.532 21.629 20.827 20.111 19.472 18.899 18.387 17.929 17.538 14.585 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 31.484 29.362 27.571 26.036 24.707 23.546 22.524 21.621 20.818 20.101 19.460 18.885 18.369 17.906 17.509 15.807 15.070 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 31.478 29.356 27.563 26.028 24.699 23.538 22.517 21.613 20.809 20.092 19.449 18.872 18.352 17.884 17.477 16.105 15.706 15.168 14.486 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 31.472 29.349 27.556 26.021 24.692 23.531 22.509 21.605 20.801 20.082 19.438 18.859 18.336 17.862 17.446 16.239 15.948 15.595 15.162 14.649 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 31.466 29.342 27.550 26.015 24.685 23.524 22.502 21.597 20.792 20.073 19.428 18.847 18.320 17.842 17.416 16.313 16.071 15.797 15.481 15.113 14.698 14.262 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 31.460 29.335 27.543 26.008 24.678 23.517 22.494 21.589 20.784 20.064 19.418 18.835 18.306 17.824 17.389 16.358 16.144 15.911 15.653 15.365 15.043 14.691 14.324 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 31.454 29.329 27.536 26.001 24.672 23.510 22.487 21.582 20.776 20.055 19.408 18.824 18.293 17.807 17.365 16.387 16.190 15.981 15.757 15.515 15.250 14.962 14.654 14.335 14.017 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 31.448 29.322 27.529 25.994 24.665 23.503 22.480 21.574 20.768 20.047 19.399 18.813 18.280 17.791 17.343 16.406 16.220 16.027 15.824 15.610 15.382 15.136 14.875 14.599 14.316 14.031 13.752 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 31.442 29.316 27.523 25.988 24.658 23.496 22.473 21.567 20.760 20.038 19.389 18.803 18.268 17.777 17.325 16.418 16.240 16.057 15.870 15.674 15.469 15.253 15.024 14.784 14.533 14.277 14.018 13.762 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 31.437 29.310 27.516 25.981 24.652 23.490 22.466 21.560 20.753 20.030 19.381 18.793 18.257 17.765 17.309 16.425 16.253 16.078 15.901 15.718 15.529 15.333 15.128 14.914 14.691 14.460 14.225 13.988 13.750 13.516 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 31.431 29.303 27.510 25.975 24.645 23.483 22.460 21.553 20.745 20.022 19.372 18.783 18.247 17.753 17.296 16.429 16.261 16.092 15.922 15.749 15.572 15.390 15.202 15.007 14.805 14.597 14.383 14.165 13.945 13.724 13.504 99999.999 99999.999 99999.999 99999.999 99999.999 31.426 29.297 27.504 25.968 24.639 23.477 22.453 21.546 20.738 20.014 19.363 18.774 18.237 17.743 17.285 16.430 16.266 16.102 15.937 15.771 15.603 15.431 15.256 15.075 14.890 14.699 14.503 14.302 14.099 13.893 13.686 13.479 13.272 99999.999 99999.999 99999.999 31.421 29.291 27.497 25.962 24.632 23.470 22.446 21.539 20.731 20.007 19.355 18.765 18.228 17.734 17.275 16.429 16.268 16.107 15.947 15.786 15.625 15.461 15.295 15.126 14.952 14.775 14.594 14.409 14.220 14.029 13.835 13.641 13.445 13.248 99999.999 99999.999 31.416 29.285 27.491 25.956 24.626 23.464 22.440 21.532 20.723 19.999 19.347 18.757 18.219 17.725 17.266 16.427 16.268 16.110 15.953 15.797 15.640 15.483 15.324 15.163 15.000 14.834 14.664 14.492 14.316 14.137 13.957 13.774 13.590 13.404 13.218 13.030 31.410 29.279 27.485 25.950 24.620 23.458 22.434 21.526 20.716 19.991 19.339 18.748 18.210 17.716 17.258 16.424 16.266 16.111 15.957 15.804 15.651 15.499 15.346 15.192 15.036 14.878 14.718 14.556 14.391 14.224 14.055 13.883 13.710 13.535 13.359 13.181 31.363 29.224 27.427 25.892 24.562 23.399 22.374 21.464 20.651 19.923 19.266 18.671 18.130 17.635 17.179 16.363 16.213 16.066 15.924 15.784 15.648 15.514 15.383 15.255 15.129 15.005 14.883 14.762 14.644 14.526 14.410 14.295 14.180 14.067 13.954 13.842 31.322 29.173 27.375 25.839 24.509 23.346 22.320 21.409 20.594 19.863 19.203 18.605 18.060 17.562 17.104 16.289 16.140 15.996 15.855 15.718 15.584 15.454 15.328 15.204 15.084 14.966 14.852 14.740 14.630 14.523 14.418 14.315 14.215 14.117 14.020 13.926 31.285 29.127 27.327 25.790 24.460 23.297 22.271 21.359 20.543 19.809 19.147 18.546 17.998 17.497 17.037 16.219 16.070 15.925 15.784 15.647 15.514 15.385 15.259 15.136 15.017 14.901 14.787 14.677 14.570 14.465 14.363 14.263 14.166 14.072 13.980 13.890 31.252 29.085 27.281 25.744 24.414 23.251 22.225 21.312 20.496 19.761 19.096 18.493 17.942 17.439 16.976 16.154 16.004 15.859 15.717 15.580 15.446 15.317 15.190 15.067 14.948 14.832 14.718 14.608 14.501 14.397 14.295 14.196 14.099 14.005 13.914 13.825 31.222 29.045 27.239 25.701 24.371 23.208 22.182 21.269 20.452 19.716 19.050 18.445 17.892 17.386 16.921 16.095 15.944 15.798 15.656 15.518 15.384 15.253 15.126 15.003 14.883 14.766 14.652 14.541 14.434 14.329 14.226 14.127 14.030 13.936 13.844 13.755 31.194 29.007 27.198 25.660 24.330 23.167 22.141 21.228 20.411 19.674 19.007 18.400 17.846 17.338 16.871 16.041 15.889 15.742 15.599 15.461 15.326 15.195 15.067 14.943 14.822 14.704 14.590 14.479 14.370 14.265 14.162 14.062 13.964 13.869 13.777 13.687 31.167 28.971 27.160 25.620 24.291 23.128 22.102 21.190 20.372 19.635 18.967 18.359 17.804 17.294 16.825 15.991 15.839 15.691 15.548 15.408 15.273 15.141 15.012 14.888 14.766 14.648 14.533 14.421 14.312 14.205 14.102 14.001 13.903 13.807 13.714 13.623 99999.999 28.936 27.122 25.583 24.253 23.091 22.065 21.153 20.335 19.598 18.929 18.321 17.764 17.253 16.783 15.946 15.793 15.645 15.500 15.360 15.224 15.091 14.962 14.837 14.715 14.596 14.480 14.367 14.258 14.151 14.046 13.945 13.846 13.750 13.656 13.564 Ag+2 Ag(+2) P-T:All Charge = 2. Radius(Å) = 3.00 Alk. = 0.000 Ref: Shock07 4 1.000 1 1.000 18 0.250 31 -0.500 2 12.518 12.124 11.818 11.574 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.518 12.124 11.818 11.574 11.379 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.518 12.124 11.818 11.574 11.379 11.223 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.517 12.123 11.817 11.573 11.378 11.222 11.101 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.516 12.122 11.816 11.572 11.377 11.221 11.100 11.009 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.514 12.120 11.814 11.570 11.375 11.219 11.098 11.007 10.943 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.511 12.117 11.811 11.567 11.372 11.216 11.095 11.004 10.940 10.902 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.507 12.113 11.807 11.563 11.368 11.212 11.091 10.999 10.935 10.897 10.888 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.501 12.107 11.801 11.557 11.362 11.206 11.085 10.993 10.928 10.890 10.879 10.900 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.493 12.099 11.793 11.550 11.354 11.199 11.077 10.985 10.919 10.880 10.868 10.886 10.936 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.483 12.088 11.783 11.540 11.344 11.189 11.067 10.974 10.908 10.867 10.853 10.868 10.914 10.986 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.470 12.075 11.770 11.527 11.332 11.176 11.054 10.960 10.893 10.851 10.835 10.845 10.886 10.957 11.027 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.460 12.065 11.760 11.517 11.322 11.166 11.044 10.950 10.882 10.839 10.821 10.828 10.864 10.931 11.038 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.446 12.051 11.745 11.503 11.308 11.152 11.029 10.935 10.867 10.822 10.801 10.804 10.834 10.893 11.008 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.432 12.036 11.731 11.489 11.295 11.139 11.016 10.921 10.851 10.806 10.782 10.781 10.804 10.855 10.961 9.251 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.418 12.022 11.717 11.475 11.281 11.125 11.002 10.907 10.836 10.789 10.764 10.759 10.777 10.818 10.910 10.204 9.757 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.404 12.008 11.704 11.462 11.268 11.112 10.988 10.893 10.822 10.773 10.746 10.738 10.750 10.784 10.860 10.425 10.242 9.952 9.565 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.390 11.994 11.690 11.448 11.254 11.099 10.975 10.879 10.807 10.758 10.728 10.718 10.725 10.751 10.812 10.513 10.415 10.268 10.059 9.797 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.377 11.980 11.676 11.435 11.241 11.086 10.962 10.865 10.793 10.742 10.712 10.698 10.701 10.720 10.768 10.555 10.495 10.409 10.288 10.129 9.938 9.741 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.363 11.966 11.663 11.422 11.228 11.073 10.949 10.852 10.779 10.728 10.695 10.679 10.678 10.692 10.727 10.575 10.536 10.481 10.405 10.305 10.179 10.033 9.881 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.350 11.953 11.650 11.409 11.216 11.060 10.936 10.839 10.765 10.713 10.679 10.661 10.657 10.665 10.691 10.583 10.556 10.519 10.469 10.402 10.318 10.216 10.101 9.980 9.865 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.337 11.939 11.636 11.396 11.203 11.047 10.923 10.826 10.752 10.699 10.663 10.644 10.637 10.641 10.658 10.584 10.565 10.539 10.504 10.459 10.401 10.330 10.246 10.152 10.054 9.957 9.867 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.324 11.926 11.623 11.383 11.190 11.035 10.911 10.813 10.738 10.684 10.648 10.627 10.618 10.619 10.629 10.580 10.566 10.548 10.524 10.492 10.451 10.401 10.340 10.270 10.192 10.110 10.028 9.948 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.311 11.913 11.610 11.371 11.178 11.023 10.898 10.800 10.725 10.671 10.633 10.611 10.600 10.598 10.603 10.572 10.563 10.550 10.533 10.511 10.482 10.445 10.401 10.349 10.290 10.224 10.155 10.084 10.012 9.942 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.298 11.900 11.597 11.358 11.166 11.010 10.886 10.788 10.712 10.657 10.619 10.595 10.583 10.579 10.581 10.563 10.557 10.548 10.536 10.520 10.499 10.473 10.441 10.402 10.357 10.306 10.250 10.190 10.128 10.064 10.000 99999.999 99999.999 99999.999 99999.999 99999.999 12.285 11.887 11.585 11.346 11.154 10.998 10.874 10.775 10.699 10.644 10.605 10.580 10.567 10.561 10.561 10.552 10.548 10.542 10.534 10.522 10.508 10.489 10.465 10.437 10.403 10.364 10.320 10.272 10.220 10.164 10.107 10.047 9.986 99999.999 99999.999 99999.999 12.273 11.874 11.572 11.333 11.141 10.986 10.862 10.763 10.687 10.630 10.591 10.565 10.551 10.545 10.543 10.540 10.538 10.534 10.528 10.521 10.510 10.497 10.480 10.459 10.434 10.404 10.370 10.332 10.290 10.244 10.195 10.143 10.088 10.030 99999.999 99999.999 12.260 11.861 11.560 11.321 11.129 10.975 10.850 10.751 10.674 10.617 10.577 10.551 10.536 10.529 10.527 10.527 10.526 10.524 10.521 10.516 10.509 10.499 10.487 10.472 10.454 10.432 10.406 10.376 10.342 10.305 10.264 10.220 10.173 10.122 10.069 10.012 12.248 11.848 11.547 11.309 11.118 10.963 10.838 10.739 10.662 10.605 10.564 10.537 10.521 10.514 10.512 10.514 10.514 10.513 10.511 10.508 10.504 10.498 10.490 10.479 10.466 10.449 10.430 10.407 10.381 10.351 10.318 10.282 10.242 10.199 10.153 10.103 12.128 11.726 11.427 11.193 11.004 10.851 10.727 10.627 10.547 10.485 10.439 10.407 10.385 10.373 10.367 10.372 10.375 10.378 10.381 10.385 10.390 10.394 10.399 10.404 10.409 10.413 10.418 10.422 10.426 10.430 10.433 10.435 10.437 10.438 10.437 10.436 12.017 11.612 11.315 11.084 10.898 10.747 10.624 10.524 10.443 10.379 10.329 10.292 10.266 10.249 10.239 10.237 10.239 10.242 10.245 10.249 10.253 10.258 10.264 10.270 10.277 10.284 10.291 10.299 10.307 10.316 10.325 10.335 10.344 10.354 10.364 10.375 11.911 11.503 11.209 10.980 10.798 10.649 10.528 10.428 10.347 10.282 10.230 10.190 10.160 10.139 10.125 10.116 10.116 10.117 10.119 10.122 10.125 10.129 10.134 10.139 10.145 10.151 10.158 10.166 10.174 10.182 10.192 10.201 10.212 10.223 10.234 10.246 11.809 11.399 11.107 10.882 10.702 10.556 10.437 10.338 10.257 10.191 10.138 10.096 10.063 10.039 10.022 10.006 10.005 10.005 10.005 10.007 10.009 10.011 10.014 10.018 10.023 10.028 10.034 10.040 10.047 10.054 10.062 10.071 10.080 10.090 10.101 10.112 11.711 11.298 11.009 10.787 10.611 10.468 10.350 10.253 10.173 10.107 10.052 10.009 9.974 9.947 9.928 9.906 9.904 9.902 9.902 9.902 9.902 9.904 9.906 9.908 9.911 9.915 9.920 9.925 9.930 9.936 9.943 9.950 9.958 9.967 9.976 9.986 11.616 11.201 10.914 10.696 10.523 10.382 10.267 10.171 10.092 10.026 9.972 9.927 9.891 9.863 9.841 9.814 9.811 9.808 9.807 9.806 9.805 9.806 9.806 9.808 9.810 9.812 9.816 9.819 9.824 9.829 9.834 9.840 9.847 9.854 9.862 9.870 11.523 11.106 10.822 10.607 10.437 10.299 10.186 10.093 10.015 9.950 9.895 9.850 9.813 9.784 9.760 9.729 9.725 9.722 9.719 9.717 9.716 9.715 9.715 9.715 9.716 9.718 9.720 9.723 9.726 9.730 9.734 9.739 9.745 9.751 9.757 9.765 99999.999 11.013 10.732 10.520 10.354 10.219 10.108 10.017 9.940 9.876 9.822 9.777 9.740 9.709 9.684 9.650 9.645 9.641 9.638 9.635 9.633 9.632 9.631 9.630 9.630 9.631 9.632 9.634 9.637 9.639 9.643 9.647 9.651 9.656 9.662 9.668 AgCl,aq AgCl(0) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 2 1.000 18 1.000 3 -3.566 -3.297 -3.111 -2.982 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -3.566 -3.297 -3.111 -2.982 -2.897 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -3.566 -3.297 -3.111 -2.982 -2.897 -2.848 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -3.566 -3.296 -3.110 -2.981 -2.896 -2.848 -2.832 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -3.565 -3.296 -3.110 -2.981 -2.896 -2.847 -2.831 -2.845 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -3.564 -3.295 -3.109 -2.980 -2.894 -2.846 -2.830 -2.843 -2.887 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -3.562 -3.293 -3.107 -2.978 -2.893 -2.844 -2.828 -2.841 -2.884 -2.960 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -3.560 -3.291 -3.105 -2.976 -2.891 -2.842 -2.825 -2.837 -2.880 -2.954 -3.068 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -3.557 -3.288 -3.102 -2.973 -2.887 -2.838 -2.821 -2.833 -2.874 -2.947 -3.058 -3.221 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -3.552 -3.284 -3.098 -2.969 -2.883 -2.833 -2.815 -2.826 -2.866 -2.937 -3.045 -3.201 -3.431 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -3.547 -3.279 -3.094 -2.964 -2.878 -2.827 -2.808 -2.818 -2.856 -2.924 -3.028 -3.177 -3.392 -3.725 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -3.540 -3.273 -3.087 -2.957 -2.871 -2.820 -2.799 -2.808 -2.844 -2.909 -3.007 -3.147 -3.346 -3.642 -4.193 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -3.535 -3.269 -3.083 -2.953 -2.865 -2.814 -2.793 -2.800 -2.834 -2.897 -2.991 -3.125 -3.313 -3.587 -4.057 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -3.528 -3.262 -3.076 -2.946 -2.858 -2.806 -2.783 -2.789 -2.821 -2.880 -2.970 -3.095 -3.269 -3.515 -3.913 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -3.522 -3.256 -3.070 -2.939 -2.851 -2.798 -2.774 -2.778 -2.808 -2.865 -2.949 -3.068 -3.229 -3.452 -3.797 -5.368 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -3.516 -3.250 -3.063 -2.933 -2.844 -2.790 -2.766 -2.768 -2.796 -2.850 -2.930 -3.041 -3.191 -3.395 -3.699 -4.467 -4.992 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -3.510 -3.244 -3.057 -2.926 -2.837 -2.782 -2.757 -2.758 -2.784 -2.835 -2.912 -3.017 -3.157 -3.344 -3.613 -4.204 -4.480 -4.883 -5.498 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -3.504 -3.238 -3.052 -2.920 -2.831 -2.775 -2.749 -2.749 -2.773 -2.821 -2.894 -2.993 -3.125 -3.297 -3.538 -4.047 -4.245 -4.498 -4.838 -5.299 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -3.498 -3.232 -3.046 -2.914 -2.824 -2.768 -2.741 -2.739 -2.762 -2.807 -2.877 -2.971 -3.095 -3.254 -3.471 -3.932 -4.092 -4.284 -4.520 -4.818 -5.195 -5.661 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -3.493 -3.227 -3.041 -2.908 -2.818 -2.761 -2.733 -2.730 -2.751 -2.794 -2.861 -2.951 -3.067 -3.215 -3.412 -3.841 -3.977 -4.135 -4.320 -4.542 -4.810 -5.133 -5.516 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -3.488 -3.222 -3.035 -2.903 -2.812 -2.754 -2.725 -2.721 -2.740 -2.782 -2.845 -2.931 -3.041 -3.179 -3.359 -3.764 -3.884 -4.020 -4.175 -4.355 -4.564 -4.809 -5.094 -5.420 -5.785 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -3.483 -3.217 -3.030 -2.897 -2.806 -2.748 -2.718 -2.712 -2.730 -2.769 -2.830 -2.912 -3.016 -3.147 -3.311 -3.697 -3.805 -3.926 -4.061 -4.214 -4.387 -4.585 -4.811 -5.067 -5.352 -5.665 -5.999 99999.999 99999.999 99999.999 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Radius(Å) = 3.00 Alk. = 0.000 Ref: Shock07 2 1.000 18 3.000 3 -5.964 -5.131 -4.561 -4.166 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.964 -5.131 -4.561 -4.166 -3.901 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.963 -5.130 -4.560 -4.165 -3.900 -3.737 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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-4.936 -4.374 -3.985 -3.723 -3.559 -3.474 -3.454 -3.491 -3.579 -3.714 -3.898 -4.136 -4.442 -4.868 -5.607 -6.029 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.733 -4.911 -4.350 -3.961 -3.700 -3.536 -3.450 -3.429 -3.465 -3.550 -3.681 -3.858 -4.085 -4.372 -4.760 -5.411 -5.668 -6.019 -6.552 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.708 -4.887 -4.326 -3.938 -3.677 -3.513 -3.427 -3.405 -3.439 -3.521 -3.649 -3.820 -4.037 -4.308 -4.664 -5.278 -5.485 -5.732 -6.045 -6.464 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.684 -4.863 -4.302 -3.915 -3.654 -3.490 -3.404 -3.381 -3.413 -3.494 -3.618 -3.784 -3.992 -4.248 -4.576 -5.172 -5.353 -5.558 -5.797 -6.086 -6.444 -6.891 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.661 -4.839 -4.280 -3.893 -3.632 -3.468 -3.381 -3.358 -3.389 -3.467 -3.588 -3.749 -3.949 -4.193 -4.497 -5.082 -5.246 -5.428 -5.631 -5.863 -6.132 -6.451 -6.829 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.638 -4.816 -4.257 -3.871 -3.610 -3.446 -3.359 -3.335 -3.364 -3.441 -3.559 -3.715 -3.909 -4.142 -4.426 -5.002 -5.155 -5.321 -5.502 -5.703 -5.927 -6.182 -6.473 -6.804 -7.177 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.616 -4.794 -4.235 -3.849 -3.589 -3.425 -3.337 -3.312 -3.341 -3.415 -3.530 -3.683 -3.871 -4.094 -4.362 -4.930 -5.074 -5.228 -5.395 -5.576 -5.773 -5.991 -6.233 -6.502 -6.800 -7.126 -7.477 99999.999 99999.999 99999.999 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-5.075 -5.216 -5.364 -5.520 -5.684 -5.857 -6.040 -6.232 -6.434 -6.645 -6.865 -7.091 -7.322 -7.555 -7.789 99999.999 99999.999 99999.999 -5.517 -4.691 -4.132 -3.748 -3.488 -3.324 -3.235 -3.206 -3.229 -3.296 -3.400 -3.538 -3.706 -3.900 -4.121 -4.640 -4.758 -4.882 -5.011 -5.146 -5.287 -5.435 -5.590 -5.753 -5.924 -6.102 -6.289 -6.482 -6.683 -6.890 -7.101 -7.315 -7.530 -7.743 99999.999 99999.999 -5.499 -4.671 -4.113 -3.729 -3.469 -3.305 -3.215 -3.186 -3.208 -3.273 -3.376 -3.512 -3.676 -3.868 -4.084 -4.592 -4.706 -4.826 -4.951 -5.081 -5.216 -5.358 -5.506 -5.660 -5.821 -5.989 -6.163 -6.343 -6.530 -6.721 -6.917 -7.115 -7.314 -7.514 -7.711 -7.905 -5.481 -4.653 -4.094 -3.710 -3.451 -3.286 -3.196 -3.167 -3.188 -3.252 -3.353 -3.486 -3.648 -3.836 -4.048 -4.545 -4.657 -4.773 -4.894 -5.020 -5.151 -5.287 -5.429 -5.576 -5.729 -5.888 -6.052 -6.222 -6.397 -6.576 -6.759 -6.945 -7.132 -7.319 -7.505 -7.689 -5.336 -4.487 -3.923 -3.538 -3.279 -3.113 -3.021 -2.986 -3.000 -3.053 -3.141 -3.258 -3.400 -3.564 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-2.860 -2.994 -3.295 -3.360 -3.426 -3.494 -3.563 -3.633 -3.704 -3.776 -3.849 -3.924 -3.999 -4.075 -4.153 -4.231 -4.310 -4.390 -4.471 -4.553 -4.636 -4.719 -4.803 -5.131 -4.056 -3.409 -2.986 -2.706 -2.526 -2.420 -2.369 -2.363 -2.390 -2.446 -2.525 -2.622 -2.736 -2.862 -3.149 -3.210 -3.273 -3.337 -3.403 -3.469 -3.537 -3.605 -3.675 -3.745 -3.816 -3.889 -3.962 -4.036 -4.110 -4.186 -4.262 -4.340 -4.417 -4.496 -4.576 -5.155 -4.020 -3.350 -2.915 -2.628 -2.444 -2.334 -2.281 -2.271 -2.296 -2.348 -2.423 -2.516 -2.624 -2.745 -3.019 -3.078 -3.138 -3.199 -3.262 -3.325 -3.390 -3.455 -3.521 -3.589 -3.657 -3.726 -3.795 -3.866 -3.937 -4.009 -4.082 -4.156 -4.230 -4.305 -4.381 99999.999 -3.995 -3.300 -2.853 -2.559 -2.369 -2.256 -2.200 -2.187 -2.209 -2.258 -2.329 -2.419 -2.522 -2.639 -2.902 -2.959 -3.017 -3.076 -3.136 -3.197 -3.259 -3.322 -3.385 -3.450 -3.515 -3.582 -3.649 -3.717 -3.785 -3.855 -3.925 -3.995 -4.067 -4.139 -4.211 AgCl4-3 AgCl4(-3) P-T:All Charge =-3. Radius(Å) = 3.00 Alk. = 0.000 Ref: Shock07 2 1.000 18 4.000 3 -5.011 -3.805 -2.969 -2.383 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.011 -3.805 -2.969 -2.383 -1.978 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.010 -3.804 -2.968 -2.381 -1.977 -1.711 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.008 -3.802 -2.966 -2.379 -1.975 -1.710 -1.556 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.003 -3.798 -2.962 -2.376 -1.971 -1.706 -1.553 -1.491 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.997 -3.792 -2.957 -2.370 -1.966 -1.701 -1.548 -1.486 -1.504 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.987 -3.782 -2.948 -2.362 -1.958 -1.693 -1.540 -1.478 -1.496 -1.584 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.973 -3.769 -2.936 -2.350 -1.947 -1.682 -1.529 -1.467 -1.484 -1.572 -1.731 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.954 -3.751 -2.919 -2.334 -1.931 -1.667 -1.514 -1.452 -1.468 -1.555 -1.712 -1.945 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.929 -3.728 -2.896 -2.313 -1.910 -1.647 -1.494 -1.432 -1.447 -1.532 -1.686 -1.914 -2.235 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.897 -3.697 -2.867 -2.285 -1.884 -1.621 -1.468 -1.405 -1.420 -1.503 -1.653 -1.875 -2.182 -2.621 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.856 -3.658 -2.830 -2.250 -1.849 -1.587 -1.435 -1.372 -1.385 -1.467 -1.612 -1.825 -2.118 -2.523 -3.184 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.825 -3.628 -2.802 -2.223 -1.823 -1.562 -1.409 -1.346 -1.359 -1.439 -1.581 -1.789 -2.070 -2.454 -3.043 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.781 -3.586 -2.762 -2.184 -1.786 -1.526 -1.374 -1.310 -1.322 -1.399 -1.538 -1.738 -2.006 -2.363 -2.884 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.739 -3.545 -2.723 -2.147 -1.750 -1.490 -1.339 -1.275 -1.286 -1.361 -1.496 -1.689 -1.945 -2.280 -2.750 -4.365 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.698 -3.505 -2.684 -2.110 -1.715 -1.455 -1.304 -1.240 -1.250 -1.324 -1.455 -1.642 -1.888 -2.204 -2.634 -3.581 -4.100 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.658 -3.466 -2.647 -2.074 -1.680 -1.421 -1.270 -1.206 -1.215 -1.287 -1.416 -1.597 -1.834 -2.133 -2.530 -3.337 -3.643 -4.063 -4.677 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.619 -3.428 -2.610 -2.038 -1.645 -1.388 -1.237 -1.173 -1.181 -1.252 -1.377 -1.554 -1.782 -2.068 -2.436 -3.180 -3.421 -3.711 -4.079 -4.559 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.581 -3.391 -2.574 -2.004 -1.611 -1.355 -1.204 -1.140 -1.148 -1.217 -1.340 -1.512 -1.733 -2.006 -2.350 -3.059 -3.268 -3.505 -3.783 -4.117 -4.524 -5.019 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.544 -3.354 -2.538 -1.969 -1.578 -1.322 -1.172 -1.108 -1.115 -1.183 -1.303 -1.472 -1.687 -1.949 -2.273 -2.959 -3.147 -3.355 -3.589 -3.856 -4.165 -4.527 -4.946 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.508 -3.318 -2.504 -1.936 -1.546 -1.290 -1.141 -1.077 -1.083 -1.149 -1.268 -1.433 -1.642 -1.895 -2.202 -2.871 -3.045 -3.235 -3.442 -3.672 -3.930 -4.220 -4.549 -4.918 -5.325 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.474 -3.283 -2.469 -1.903 -1.514 -1.259 -1.110 -1.046 -1.051 -1.117 -1.233 -1.396 -1.600 -1.845 -2.137 -2.792 -2.956 -3.133 -3.323 -3.529 -3.755 -4.004 -4.279 -4.582 -4.914 -5.274 -5.656 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.440 -3.249 -2.436 -1.870 -1.482 -1.228 -1.079 -1.015 -1.020 -1.085 -1.200 -1.359 -1.559 -1.798 -2.078 -2.721 -2.877 -3.043 -3.220 -3.410 -3.615 -3.837 -4.078 -4.339 -4.622 -4.927 -5.251 -5.590 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.407 -3.215 -2.403 -1.838 -1.451 -1.198 -1.049 -0.985 -0.990 -1.053 -1.167 -1.324 -1.520 -1.753 -2.024 -2.654 -2.804 -2.962 -3.130 -3.308 -3.498 -3.701 -3.918 -4.151 -4.401 -4.667 -4.949 -5.246 -5.553 -5.867 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.375 -3.182 -2.371 -1.807 -1.420 -1.168 -1.020 -0.955 -0.960 -1.022 -1.134 -1.289 -1.482 -1.710 -1.974 -2.593 -2.737 -2.888 -3.048 -3.217 -3.395 -3.584 -3.785 -3.998 -4.224 -4.463 -4.715 -4.979 -5.253 -5.534 -5.820 99999.999 99999.999 99999.999 99999.999 99999.999 -4.344 -3.150 -2.339 -1.776 -1.390 -1.138 -0.990 -0.926 -0.931 -0.992 -1.103 -1.256 -1.446 -1.670 -1.927 -2.535 -2.674 -2.820 -2.974 -3.135 -3.304 -3.483 -3.670 -3.868 -4.077 -4.296 -4.525 -4.765 -5.013 -5.269 -5.529 -5.792 -6.056 99999.999 99999.999 99999.999 -4.313 -3.118 -2.308 -1.745 -1.361 -1.109 -0.962 -0.898 -0.902 -0.962 -1.072 -1.223 -1.411 -1.631 -1.883 -2.480 -2.615 -2.757 -2.905 -3.060 -3.222 -3.391 -3.569 -3.755 -3.950 -4.154 -4.367 -4.588 -4.816 -5.051 -5.291 -5.534 -5.779 -6.023 99999.999 99999.999 -4.284 -3.087 -2.277 -1.716 -1.331 -1.081 -0.934 -0.869 -0.873 -0.933 -1.042 -1.191 -1.377 -1.594 -1.842 -2.427 -2.560 -2.697 -2.841 -2.990 -3.146 -3.309 -3.478 -3.655 -3.839 -4.031 -4.231 -4.437 -4.650 -4.869 -5.092 -5.319 -5.547 -5.776 -6.004 -6.228 -4.255 -3.057 -2.247 -1.686 -1.303 -1.052 -0.906 -0.842 -0.845 -0.905 -1.012 -1.160 -1.343 -1.559 -1.803 -2.378 -2.507 -2.641 -2.780 -2.925 -3.076 -3.233 -3.396 -3.565 -3.740 -3.922 -4.111 -4.306 -4.506 -4.712 -4.922 -5.135 -5.350 -5.566 -5.782 -5.996 -4.007 -2.783 -1.971 -1.415 -1.037 -0.791 -0.648 -0.584 -0.586 -0.641 -0.740 -0.877 -1.046 -1.242 -1.463 -1.967 -2.078 -2.191 -2.308 -2.427 -2.550 -2.675 -2.803 -2.934 -3.068 -3.205 -3.345 -3.487 -3.631 -3.778 -3.927 -4.078 -4.231 -4.385 -4.541 -4.697 -3.820 -2.556 -1.735 -1.179 -0.804 -0.561 -0.420 -0.358 -0.358 -0.411 -0.505 -0.635 -0.794 -0.979 -1.186 -1.652 -1.753 -1.857 -1.962 -2.070 -2.180 -2.292 -2.406 -2.522 -2.640 -2.760 -2.881 -3.005 -3.130 -3.256 -3.384 -3.514 -3.645 -3.777 -3.910 -4.044 -3.681 -2.366 -1.531 -0.971 -0.597 -0.356 -0.217 -0.155 -0.156 -0.206 -0.297 -0.422 -0.576 -0.753 -0.949 -1.392 -1.487 -1.584 -1.683 -1.784 -1.886 -1.991 -2.097 -2.204 -2.313 -2.424 -2.535 -2.649 -2.763 -2.879 -2.996 -3.114 -3.233 -3.353 -3.474 -3.596 -3.581 -2.207 -1.352 -0.786 -0.411 -0.171 -0.032 0.028 0.028 -0.022 -0.111 -0.233 -0.381 -0.552 -0.742 -1.168 -1.259 -1.352 -1.446 -1.542 -1.640 -1.739 -1.840 -1.942 -2.045 -2.149 -2.255 -2.361 -2.469 -2.578 -2.688 -2.798 -2.910 -3.023 -3.136 -3.250 -3.513 -2.073 -1.195 -0.621 -0.242 -0.002 0.136 0.196 0.195 0.146 0.059 -0.061 -0.206 -0.373 -0.558 -0.970 -1.058 -1.148 -1.239 -1.332 -1.426 -1.522 -1.619 -1.717 -1.816 -1.916 -2.017 -2.119 -2.222 -2.326 -2.431 -2.537 -2.643 -2.751 -2.859 -2.967 -3.472 -1.959 -1.056 -0.471 -0.089 0.153 0.291 0.350 0.350 0.301 0.214 0.097 -0.046 -0.209 -0.390 -0.793 -0.879 -0.967 -1.055 -1.146 -1.237 -1.330 -1.424 -1.519 -1.615 -1.712 -1.810 -1.909 -2.008 -2.109 -2.210 -2.312 -2.415 -2.519 -2.623 -2.728 -3.454 -1.863 -0.932 -0.335 0.052 0.295 0.434 0.494 0.493 0.445 0.359 0.243 0.102 -0.059 -0.237 -0.633 -0.717 -0.802 -0.889 -0.978 -1.067 -1.158 -1.250 -1.342 -1.436 -1.531 -1.626 -1.723 -1.820 -1.918 -2.016 -2.116 -2.216 -2.316 -2.418 -2.520 99999.999 -1.783 -0.821 -0.212 0.182 0.428 0.567 0.628 0.627 0.579 0.493 0.378 0.239 0.079 -0.096 -0.485 -0.568 -0.652 -0.738 -0.825 -0.913 -1.002 -1.092 -1.183 -1.275 -1.367 -1.461 -1.555 -1.651 -1.747 -1.843 -1.940 -2.038 -2.137 -2.236 -2.336 AgF,aq AgF(0) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 2 1.000 18 1.000 23 -0.421 -0.400 -0.428 -0.482 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.420 -0.400 -0.428 -0.482 -0.555 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.420 -0.400 -0.428 -0.482 -0.555 -0.644 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.420 -0.400 -0.427 -0.481 -0.554 -0.643 -0.749 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.419 -0.399 -0.427 -0.481 -0.553 -0.643 -0.748 -0.871 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.418 -0.398 -0.426 -0.480 -0.552 -0.641 -0.747 -0.869 -1.011 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.416 -0.396 -0.424 -0.478 -0.551 -0.640 -0.744 -0.866 -1.008 -1.174 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.414 -0.394 -0.422 -0.476 -0.548 -0.637 -0.741 -0.863 -1.003 -1.168 -1.367 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.410 -0.391 -0.419 -0.473 -0.545 -0.633 -0.737 -0.857 -0.997 -1.160 -1.356 -1.600 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.406 -0.387 -0.415 -0.469 -0.541 -0.628 -0.731 -0.850 -0.988 -1.149 -1.341 -1.578 -1.885 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.400 -0.382 -0.411 -0.464 -0.535 -0.622 -0.724 -0.841 -0.977 -1.135 -1.322 -1.551 -1.843 -2.244 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.393 -0.376 -0.404 -0.457 -0.528 -0.614 -0.714 -0.830 -0.963 -1.117 -1.298 -1.517 -1.792 -2.159 -2.747 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.388 -0.371 -0.399 -0.452 -0.523 -0.608 -0.707 -0.822 -0.953 -1.104 -1.281 -1.493 -1.755 -2.100 -2.632 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.380 -0.364 -0.393 -0.445 -0.515 -0.599 -0.697 -0.810 -0.938 -1.085 -1.256 -1.459 -1.706 -2.022 -2.492 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.373 -0.358 -0.386 -0.438 -0.507 -0.590 -0.687 -0.798 -0.924 -1.068 -1.233 -1.427 -1.660 -1.952 -2.370 -3.136 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.366 -0.351 -0.380 -0.432 -0.500 -0.582 -0.678 -0.786 -0.910 -1.051 -1.211 -1.397 -1.617 -1.888 -2.263 -2.754 -3.046 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.359 -0.345 -0.373 -0.425 -0.493 -0.574 -0.668 -0.775 -0.897 -1.034 -1.190 -1.369 -1.578 -1.829 -2.167 -2.616 -2.803 -3.054 -3.449 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.352 -0.339 -0.367 -0.419 -0.486 -0.566 -0.659 -0.765 -0.884 -1.018 -1.170 -1.342 -1.541 -1.776 -2.081 -2.515 -2.669 -2.851 -3.080 -3.393 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.346 -0.333 -0.361 -0.412 -0.479 -0.558 -0.650 -0.754 -0.871 -1.003 -1.151 -1.317 -1.507 -1.727 -2.004 -2.433 -2.568 -2.721 -2.898 -3.111 -3.380 -3.724 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.340 -0.327 -0.355 -0.406 -0.472 -0.551 -0.641 -0.744 -0.859 -0.988 -1.132 -1.293 -1.475 -1.682 -1.936 -2.361 -2.485 -2.620 -2.771 -2.943 -3.143 -3.383 -3.672 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.334 -0.322 -0.350 -0.400 -0.466 -0.543 -0.633 -0.734 -0.847 -0.974 -1.114 -1.270 -1.445 -1.641 -1.875 -2.297 -2.412 -2.535 -2.670 -2.819 -2.986 -3.175 -3.394 -3.646 -3.933 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.328 -0.316 -0.344 -0.394 -0.459 -0.536 -0.625 -0.724 -0.836 -0.960 -1.097 -1.249 -1.417 -1.604 -1.820 -2.239 -2.347 -2.462 -2.585 -2.719 -2.865 -3.026 -3.206 -3.407 -3.632 -3.881 -4.151 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.323 -0.311 -0.339 -0.388 -0.453 -0.529 -0.616 -0.715 -0.824 -0.946 -1.081 -1.228 -1.391 -1.570 -1.772 -2.186 -2.288 -2.396 -2.510 -2.633 -2.765 -2.908 -3.064 -3.235 -3.422 -3.626 -3.846 -4.079 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.317 -0.305 -0.333 -0.383 -0.446 -0.522 -0.608 -0.705 -0.813 -0.933 -1.065 -1.209 -1.366 -1.538 -1.730 -2.137 -2.234 -2.336 -2.443 -2.557 -2.679 -2.809 -2.949 -3.100 -3.262 -3.436 -3.623 -3.820 -4.026 -4.238 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.312 -0.300 -0.328 -0.377 -0.440 -0.515 -0.601 -0.696 -0.803 -0.920 -1.049 -1.190 -1.343 -1.509 -1.692 -2.091 -2.184 -2.280 -2.382 -2.490 -2.603 -2.723 -2.851 -2.988 -3.133 -3.287 -3.450 -3.622 -3.801 -3.985 -4.172 99999.999 99999.999 99999.999 99999.999 99999.999 -0.307 -0.295 -0.323 -0.371 -0.434 -0.508 -0.593 -0.687 -0.792 -0.908 -1.034 -1.172 -1.322 -1.483 -1.658 -2.048 -2.137 -2.229 -2.326 -2.428 -2.534 -2.647 -2.766 -2.891 -3.024 -3.163 -3.310 -3.463 -3.622 -3.786 -3.952 -4.120 -4.285 99999.999 99999.999 99999.999 -0.302 -0.291 -0.318 -0.366 -0.428 -0.502 -0.585 -0.679 -0.782 -0.896 -1.020 -1.155 -1.301 -1.458 -1.627 -2.007 -2.093 -2.181 -2.274 -2.371 -2.472 -2.578 -2.689 -2.806 -2.929 -3.057 -3.191 -3.330 -3.475 -3.623 -3.773 -3.925 -4.076 -4.225 99999.999 99999.999 -0.298 -0.286 -0.313 -0.361 -0.423 -0.495 -0.578 -0.670 -0.772 -0.884 -1.006 -1.139 -1.281 -1.435 -1.599 -1.969 -2.051 -2.136 -2.225 -2.317 -2.414 -2.515 -2.620 -2.730 -2.844 -2.964 -3.088 -3.217 -3.349 -3.485 -3.623 -3.763 -3.902 -4.040 -4.174 -4.304 -0.293 -0.281 -0.308 -0.356 -0.417 -0.489 -0.571 -0.662 -0.762 -0.872 -0.992 -1.122 -1.262 -1.412 -1.573 -1.932 -2.012 -2.094 -2.179 -2.268 -2.360 -2.456 -2.556 -2.660 -2.768 -2.880 -2.997 -3.117 -3.240 -3.366 -3.495 -3.624 -3.754 -3.882 -4.009 -4.131 -0.258 -0.242 -0.265 -0.309 -0.365 -0.431 -0.505 -0.586 -0.674 -0.770 -0.873 -0.983 -1.100 -1.224 -1.355 -1.638 -1.698 -1.760 -1.824 -1.889 -1.956 -2.024 -2.094 -2.166 -2.239 -2.314 -2.391 -2.470 -2.550 -2.631 -2.714 -2.797 -2.882 -2.967 -3.053 -3.138 -0.237 -0.211 -0.230 -0.269 -0.321 -0.382 -0.449 -0.522 -0.601 -0.686 -0.776 -0.871 -0.971 -1.077 -1.188 -1.423 -1.473 -1.523 -1.574 -1.627 -1.680 -1.734 -1.790 -1.846 -1.904 -1.962 -2.022 -2.082 -2.144 -2.207 -2.270 -2.335 -2.400 -2.466 -2.533 -2.601 -0.226 -0.189 -0.201 -0.236 -0.283 -0.339 -0.401 -0.468 -0.539 -0.615 -0.694 -0.778 -0.866 -0.957 -1.053 -1.254 -1.296 -1.338 -1.381 -1.425 -1.470 -1.515 -1.561 -1.607 -1.655 -1.703 -1.752 -1.801 -1.852 -1.903 -1.955 -2.008 -2.061 -2.115 -2.170 -2.226 -0.224 -0.173 -0.178 -0.207 -0.250 -0.301 -0.358 -0.420 -0.485 -0.553 -0.624 -0.699 -0.776 -0.857 -0.940 -1.114 -1.150 -1.187 -1.224 -1.262 -1.300 -1.338 -1.378 -1.417 -1.457 -1.498 -1.540 -1.581 -1.624 -1.667 -1.711 -1.755 -1.800 -1.846 -1.892 -1.939 -0.229 -0.161 -0.159 -0.183 -0.221 -0.268 -0.321 -0.377 -0.437 -0.499 -0.564 -0.630 -0.699 -0.770 -0.844 -0.997 -1.028 -1.060 -1.093 -1.125 -1.158 -1.192 -1.226 -1.260 -1.295 -1.330 -1.366 -1.402 -1.438 -1.476 -1.513 -1.551 -1.590 -1.630 -1.669 -1.710 -0.239 -0.154 -0.143 -0.162 -0.196 -0.239 -0.287 -0.340 -0.394 -0.451 -0.510 -0.570 -0.632 -0.695 -0.760 -0.895 -0.923 -0.951 -0.980 -1.009 -1.038 -1.067 -1.097 -1.127 -1.157 -1.188 -1.219 -1.251 -1.283 -1.315 -1.348 -1.382 -1.416 -1.450 -1.485 -1.520 -0.254 -0.151 -0.131 -0.144 -0.174 -0.212 -0.257 -0.305 -0.356 -0.408 -0.462 -0.517 -0.572 -0.629 -0.687 -0.807 -0.832 -0.857 -0.882 -0.907 -0.933 -0.959 -0.985 -1.012 -1.039 -1.066 -1.094 -1.122 -1.150 -1.179 -1.208 -1.237 -1.267 -1.298 -1.329 -1.360 99999.999 -0.150 -0.122 -0.129 -0.154 -0.189 -0.230 -0.274 -0.321 -0.369 -0.419 -0.468 -0.519 -0.570 -0.622 -0.729 -0.751 -0.773 -0.796 -0.818 -0.841 -0.864 -0.888 -0.911 -0.935 -0.960 -0.984 -1.009 -1.035 -1.060 -1.086 -1.113 -1.140 -1.167 -1.195 -1.223 Ag(OH),aq Ag(OH)(0) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 1.000 Ref: Shock07 3 -1.000 1 1.000 18 1.000 2 12.775 12.079 11.568 11.189 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.775 12.079 11.568 11.189 10.906 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.775 12.079 11.568 11.188 10.906 10.697 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.774 12.078 11.568 11.188 10.905 10.696 10.544 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.773 12.077 11.567 11.187 10.904 10.695 10.543 10.436 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.772 12.076 11.565 11.186 10.903 10.694 10.542 10.435 10.363 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.769 12.073 11.563 11.184 10.901 10.692 10.541 10.434 10.362 10.318 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.765 12.070 11.560 11.181 10.899 10.690 10.538 10.432 10.360 10.316 10.293 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.760 12.065 11.556 11.177 10.895 10.687 10.535 10.428 10.357 10.313 10.291 10.284 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.753 12.059 11.550 11.172 10.890 10.682 10.531 10.424 10.353 10.310 10.288 10.281 10.284 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.745 12.051 11.543 11.165 10.884 10.676 10.525 10.419 10.348 10.305 10.284 10.278 10.283 10.291 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.733 12.041 11.533 11.156 10.875 10.668 10.518 10.412 10.342 10.299 10.279 10.274 10.281 10.292 10.292 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.724 12.033 11.526 11.149 10.869 10.662 10.512 10.407 10.337 10.295 10.275 10.271 10.279 10.292 10.297 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.711 12.021 11.515 11.139 10.859 10.653 10.504 10.399 10.329 10.288 10.269 10.266 10.275 10.292 10.303 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.698 12.009 11.504 11.129 10.850 10.644 10.495 10.391 10.322 10.281 10.263 10.261 10.272 10.291 10.307 10.411 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.685 11.997 11.493 11.119 10.841 10.635 10.487 10.383 10.315 10.274 10.256 10.256 10.268 10.289 10.310 10.431 10.442 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.672 11.986 11.483 11.109 10.831 10.626 10.479 10.375 10.307 10.268 10.250 10.250 10.264 10.287 10.312 10.432 10.451 10.465 10.463 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.659 11.974 11.472 11.099 10.822 10.618 10.470 10.367 10.300 10.261 10.244 10.245 10.260 10.284 10.313 10.430 10.451 10.471 10.487 10.495 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.646 11.962 11.461 11.089 10.812 10.609 10.462 10.360 10.292 10.254 10.237 10.239 10.255 10.282 10.313 10.428 10.450 10.472 10.493 10.511 10.524 10.528 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.633 11.951 11.450 11.079 10.803 10.600 10.453 10.352 10.285 10.247 10.231 10.233 10.250 10.278 10.313 10.426 10.448 10.471 10.494 10.515 10.535 10.551 10.562 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.620 11.939 11.439 11.069 10.793 10.591 10.445 10.344 10.278 10.240 10.224 10.227 10.245 10.274 10.311 10.423 10.446 10.469 10.493 10.516 10.539 10.560 10.579 10.594 10.606 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.607 11.927 11.429 11.059 10.784 10.582 10.437 10.336 10.270 10.233 10.218 10.221 10.240 10.270 10.309 10.419 10.443 10.467 10.491 10.516 10.540 10.563 10.586 10.607 10.626 10.642 10.656 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.594 11.915 11.418 11.049 10.775 10.573 10.428 10.328 10.263 10.226 10.211 10.215 10.235 10.266 10.306 10.416 10.440 10.464 10.489 10.514 10.539 10.564 10.589 10.613 10.635 10.657 10.677 10.695 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.581 11.904 11.407 11.039 10.765 10.564 10.420 10.320 10.255 10.218 10.205 10.209 10.229 10.261 10.302 10.412 10.436 10.461 10.486 10.512 10.538 10.564 10.590 10.615 10.640 10.665 10.688 10.711 10.733 10.754 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.568 11.892 11.396 11.029 10.756 10.555 10.411 10.312 10.248 10.211 10.198 10.203 10.223 10.256 10.298 10.408 10.433 10.458 10.483 10.510 10.536 10.563 10.589 10.616 10.643 10.669 10.694 10.720 10.744 10.769 10.793 99999.999 99999.999 99999.999 99999.999 99999.999 12.556 11.880 11.385 11.018 10.746 10.547 10.403 10.304 10.240 10.204 10.191 10.197 10.217 10.251 10.294 10.404 10.429 10.454 10.480 10.507 10.534 10.561 10.588 10.616 10.643 10.671 10.698 10.725 10.752 10.778 10.805 10.832 10.859 99999.999 99999.999 99999.999 12.543 11.869 11.375 11.008 10.737 10.538 10.395 10.296 10.232 10.197 10.185 10.190 10.212 10.245 10.289 10.400 10.425 10.451 10.477 10.504 10.531 10.559 10.586 10.615 10.643 10.671 10.699 10.727 10.756 10.784 10.812 10.840 10.869 10.899 99999.999 99999.999 12.530 11.857 11.364 10.998 10.727 10.529 10.386 10.288 10.225 10.190 10.178 10.184 10.206 10.240 10.284 10.396 10.421 10.447 10.473 10.500 10.528 10.556 10.584 10.613 10.642 10.671 10.700 10.729 10.758 10.787 10.816 10.846 10.876 10.906 10.937 10.969 12.517 11.845 11.353 10.988 10.718 10.520 10.378 10.280 10.217 10.183 10.171 10.178 10.200 10.234 10.279 10.391 10.417 10.443 10.470 10.497 10.525 10.553 10.582 10.611 10.640 10.669 10.699 10.729 10.759 10.789 10.819 10.849 10.880 10.911 10.943 10.975 12.388 11.728 11.245 10.888 10.624 10.431 10.293 10.200 10.141 10.111 10.102 10.113 10.138 10.176 10.224 10.344 10.371 10.399 10.427 10.456 10.486 10.516 10.547 10.578 10.610 10.642 10.675 10.707 10.740 10.773 10.807 10.841 10.874 10.909 10.943 10.978 12.259 11.612 11.138 10.788 10.529 10.342 10.209 10.120 10.065 10.038 10.033 10.047 10.075 10.116 10.167 10.293 10.321 10.350 10.380 10.410 10.441 10.473 10.505 10.537 10.570 10.604 10.638 10.672 10.706 10.741 10.775 10.810 10.846 10.881 10.917 10.952 12.132 11.496 11.031 10.688 10.436 10.253 10.125 10.040 9.989 9.965 9.964 9.981 10.012 10.056 10.109 10.240 10.269 10.299 10.330 10.361 10.393 10.426 10.459 10.493 10.527 10.561 10.596 10.631 10.666 10.702 10.738 10.774 10.810 10.847 10.883 10.920 12.004 11.381 10.924 10.588 10.342 10.165 10.042 9.960 9.913 9.893 9.895 9.914 9.949 9.995 10.051 10.186 10.217 10.247 10.279 10.311 10.344 10.378 10.412 10.446 10.481 10.516 10.552 10.588 10.624 10.661 10.698 10.735 10.772 10.809 10.846 10.884 11.878 11.266 10.818 10.490 10.250 10.078 9.959 9.881 9.838 9.821 9.825 9.848 9.885 9.934 9.993 10.132 10.163 10.195 10.227 10.261 10.294 10.329 10.363 10.399 10.434 10.470 10.507 10.544 10.581 10.618 10.656 10.693 10.731 10.769 10.807 10.846 11.752 11.152 10.713 10.392 10.157 9.991 9.876 9.803 9.762 9.749 9.757 9.782 9.822 9.873 9.934 10.078 10.110 10.142 10.176 10.210 10.244 10.279 10.315 10.351 10.387 10.424 10.461 10.498 10.536 10.574 10.612 10.651 10.689 10.728 10.767 10.806 11.627 11.039 10.609 10.294 10.066 9.904 9.794 9.725 9.688 9.677 9.688 9.716 9.759 9.812 9.876 10.024 10.057 10.090 10.124 10.158 10.194 10.229 10.266 10.302 10.339 10.377 10.415 10.453 10.491 10.530 10.569 10.608 10.647 10.686 10.725 10.765 99999.999 10.927 10.505 10.197 9.975 9.818 9.712 9.647 9.614 9.607 9.620 9.651 9.696 9.752 9.817 9.970 10.003 10.037 10.072 10.107 10.143 10.179 10.216 10.254 10.291 10.330 10.368 10.407 10.446 10.485 10.524 10.564 10.604 10.644 10.684 10.724 AgO- AgO(-1) P-T:All Charge =-1. Radius(Å) = 1.81 Alk. = 2.000 Ref: Shock07 3 -2.000 1 1.000 18 1.000 2 25.858 24.014 22.538 21.336 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 25.858 24.014 22.538 21.336 20.347 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 25.857 24.013 22.537 21.335 20.347 19.530 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 25.856 24.012 22.536 21.334 20.346 19.529 18.852 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 25.854 24.011 22.535 21.333 20.344 19.527 18.850 18.291 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 25.851 24.008 22.532 21.330 20.342 19.525 18.848 18.288 17.830 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 25.847 24.004 22.528 21.327 20.338 19.521 18.844 18.284 17.826 17.458 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 25.841 23.998 22.523 21.321 20.333 19.516 18.838 18.278 17.819 17.451 17.168 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 25.832 23.990 22.515 21.314 20.326 19.508 18.831 18.270 17.811 17.441 17.156 16.958 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 25.821 23.979 22.505 21.304 20.316 19.499 18.821 18.260 17.799 17.428 17.141 16.938 16.834 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 25.805 23.965 22.492 21.291 20.303 19.486 18.808 18.246 17.785 17.412 17.121 16.913 16.797 16.815 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 25.786 23.947 22.474 21.275 20.287 19.470 18.791 18.229 17.766 17.390 17.096 16.881 16.753 16.739 16.976 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 25.771 23.933 22.461 21.262 20.274 19.457 18.778 18.215 17.751 17.374 17.077 16.858 16.721 16.689 16.849 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 25.750 23.913 22.442 21.243 20.256 19.439 18.760 18.196 17.731 17.352 17.051 16.826 16.678 16.623 16.719 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 25.728 23.893 22.423 21.225 20.239 19.421 18.741 18.177 17.711 17.330 17.026 16.795 16.638 16.565 16.618 17.933 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 25.707 23.874 22.404 21.207 20.221 19.403 18.723 18.158 17.691 17.308 17.001 16.765 16.600 16.513 16.532 16.974 17.447 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 25.686 23.854 22.386 21.189 20.203 19.386 18.706 18.140 17.671 17.286 16.977 16.737 16.564 16.464 16.458 16.693 16.904 17.247 17.787 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 25.665 23.834 22.367 21.171 20.185 19.368 18.688 18.121 17.652 17.266 16.954 16.709 16.530 16.419 16.392 16.528 16.656 16.845 17.121 17.511 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 25.644 23.815 22.348 21.153 20.168 19.351 18.670 18.103 17.633 17.245 16.931 16.683 16.498 16.378 16.332 16.409 16.497 16.621 16.792 17.026 17.334 17.720 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 25.623 23.795 22.330 21.135 20.151 19.333 18.653 18.085 17.614 17.225 16.908 16.657 16.468 16.339 16.278 16.315 16.378 16.466 16.586 16.743 16.948 17.205 17.515 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 25.602 23.776 22.312 21.118 20.133 19.316 18.635 18.068 17.595 17.205 16.887 16.633 16.438 16.302 16.229 16.235 16.282 16.348 16.437 16.552 16.698 16.880 17.101 17.360 17.652 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 25.581 23.756 22.293 21.100 20.116 19.299 18.618 18.050 17.577 17.185 16.865 16.609 16.410 16.268 16.184 16.166 16.201 16.252 16.319 16.407 16.518 16.655 16.820 17.014 17.236 17.483 17.748 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 25.561 23.737 22.275 21.082 20.099 19.282 18.601 18.033 17.559 17.166 16.844 16.585 16.383 16.236 16.143 16.105 16.131 16.170 16.223 16.292 16.378 16.485 16.613 16.764 16.938 17.132 17.345 17.572 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 25.540 23.718 22.257 21.065 20.082 19.265 18.584 18.015 17.541 17.147 16.824 16.562 16.357 16.205 16.104 16.050 16.068 16.098 16.140 16.195 16.265 16.350 16.453 16.573 16.712 16.869 17.042 17.229 17.426 17.631 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 25.520 23.699 22.239 21.047 20.065 19.248 18.567 17.998 17.523 17.128 16.803 16.540 16.332 16.176 16.069 15.999 16.011 16.034 16.067 16.112 16.168 16.238 16.322 16.420 16.534 16.663 16.806 16.961 17.128 17.302 17.482 99999.999 99999.999 99999.999 99999.999 99999.999 25.499 23.680 22.221 21.030 20.048 19.232 18.551 17.981 17.505 17.110 16.784 16.518 16.308 16.148 16.036 15.951 15.959 15.976 16.002 16.038 16.085 16.142 16.212 16.294 16.389 16.496 16.616 16.747 16.888 17.038 17.193 17.353 17.514 99999.999 99999.999 99999.999 25.479 23.661 22.203 21.013 20.031 19.215 18.534 17.964 17.488 17.092 16.764 16.497 16.284 16.121 16.004 15.907 15.911 15.922 15.943 15.972 16.010 16.059 16.117 16.186 16.266 16.357 16.459 16.571 16.692 16.821 16.956 17.097 17.240 17.384 99999.999 99999.999 25.459 23.642 22.185 20.996 20.014 19.199 18.517 17.947 17.471 17.073 16.745 16.476 16.262 16.095 15.975 15.866 15.866 15.873 15.888 15.912 15.944 15.984 16.034 16.093 16.161 16.239 16.326 16.422 16.527 16.639 16.758 16.882 17.009 17.139 17.269 17.398 25.439 23.623 22.167 20.978 19.998 19.182 18.501 17.931 17.454 17.056 16.726 16.456 16.239 16.071 15.946 15.826 15.823 15.827 15.838 15.856 15.883 15.917 15.959 16.009 16.068 16.136 16.212 16.295 16.387 16.485 16.590 16.699 16.813 16.929 17.047 17.166 25.242 23.438 21.992 20.810 19.835 19.022 18.342 17.770 17.290 16.886 16.548 16.268 16.036 15.849 15.702 15.512 15.489 15.472 15.459 15.451 15.448 15.450 15.455 15.466 15.481 15.500 15.523 15.550 15.582 15.617 15.655 15.698 15.743 15.791 15.842 15.896 25.052 23.259 21.822 20.648 19.678 18.869 18.190 17.619 17.137 16.730 16.387 16.100 15.860 15.662 15.501 15.274 15.243 15.216 15.192 15.173 15.158 15.146 15.138 15.133 15.132 15.134 15.140 15.148 15.160 15.174 15.191 15.211 15.233 15.258 15.285 15.314 24.867 23.085 21.657 20.490 19.525 18.720 18.044 17.474 16.992 16.584 16.238 15.946 15.700 15.495 15.325 15.076 15.040 15.006 14.977 14.951 14.929 14.910 14.894 14.882 14.872 14.865 14.861 14.860 14.861 14.865 14.871 14.880 14.891 14.904 14.919 14.936 24.686 22.915 21.496 20.336 19.377 18.576 17.904 17.335 16.854 16.445 16.098 15.803 15.553 15.343 15.167 14.903 14.863 14.826 14.792 14.762 14.735 14.712 14.691 14.673 14.658 14.646 14.637 14.629 14.625 14.622 14.622 14.624 14.628 14.634 14.642 14.651 24.510 22.748 21.338 20.185 19.232 18.436 17.767 17.201 16.721 16.312 15.964 15.668 15.416 15.202 15.022 14.747 14.704 14.664 14.628 14.595 14.565 14.538 14.514 14.493 14.475 14.459 14.445 14.434 14.425 14.418 14.414 14.411 14.410 14.412 14.415 14.420 24.336 22.585 21.183 20.038 19.090 18.299 17.633 17.070 16.592 16.184 15.836 15.539 15.285 15.069 14.886 14.604 14.559 14.517 14.479 14.444 14.412 14.383 14.356 14.333 14.311 14.293 14.276 14.262 14.250 14.241 14.233 14.227 14.224 14.222 14.221 14.223 24.164 22.423 21.031 19.893 18.951 18.165 17.503 16.943 16.466 16.060 15.713 15.415 15.161 14.944 14.759 14.470 14.424 14.381 14.341 14.305 14.271 14.240 14.212 14.186 14.163 14.143 14.124 14.108 14.094 14.082 14.072 14.064 14.058 14.054 14.051 14.050 99999.999 22.264 20.881 19.751 18.815 18.033 17.375 16.818 16.344 15.940 15.593 15.296 15.041 14.823 14.637 14.345 14.298 14.254 14.213 14.175 14.140 14.108 14.078 14.051 14.027 14.005 13.985 13.967 13.952 13.938 13.927 13.917 13.909 13.903 13.899 13.896 Ag(HS),aq Ag(HS)(0) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 2 1.000 18 1.000 6 -16.472 -14.898 -13.578 -12.459 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -16.472 -14.898 -13.578 -12.459 -11.504 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -16.472 -14.897 -13.578 -12.459 -11.504 -10.685 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -16.472 -14.897 -13.577 -12.459 -11.504 -10.684 -9.981 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -16.471 -14.896 -13.576 -12.458 -11.503 -10.683 -9.980 -9.376 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -16.470 -14.895 -13.575 -12.457 -11.502 -10.682 -9.978 -9.375 -8.861 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -16.468 -14.894 -13.574 -12.455 -11.500 -10.680 -9.976 -9.372 -8.858 -8.429 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -16.465 -14.891 -13.571 -12.453 -11.497 -10.677 -9.973 -9.368 -8.853 -8.423 -8.078 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -16.461 -14.888 -13.568 -12.450 -11.494 -10.674 -9.968 -9.363 -8.847 -8.415 -8.067 -7.811 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -16.457 -14.884 -13.564 -12.445 -11.489 -10.669 -9.962 -9.356 -8.839 -8.404 -8.052 -7.790 -7.636 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -16.450 -14.878 -13.559 -12.440 -11.484 -10.662 -9.955 -9.347 -8.828 -8.391 -8.034 -7.763 -7.595 -7.574 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -16.443 -14.872 -13.552 -12.433 -11.476 -10.654 -9.946 -9.336 -8.815 -8.374 -8.011 -7.731 -7.546 -7.489 -7.703 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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99999.999 99999.999 -16.394 -14.827 -13.509 -12.388 -11.428 -10.600 -9.884 -9.263 -8.727 -8.265 -7.872 -7.542 -7.275 -7.075 -6.961 -6.763 -6.794 -6.854 -6.954 -7.108 -7.335 -7.649 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -16.389 -14.822 -13.503 -12.382 -11.421 -10.593 -9.875 -9.254 -8.715 -8.251 -7.854 -7.520 -7.245 -7.033 -6.896 -6.679 -6.692 -6.725 -6.784 -6.876 -7.010 -7.195 -7.440 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -16.383 -14.816 -13.498 -12.376 -11.415 -10.586 -9.867 -9.244 -8.704 -8.238 -7.837 -7.498 -7.217 -6.994 -6.839 -6.607 -6.606 -6.622 -6.657 -6.714 -6.799 -6.917 -7.074 -7.273 -7.511 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -16.377 -14.811 -13.492 -12.371 -11.409 -10.579 -9.860 -9.235 -8.693 -8.225 -7.821 -7.478 -7.191 -6.959 -6.788 -6.543 -6.533 -6.536 -6.554 -6.589 -6.645 -6.724 -6.829 -6.964 -7.129 -7.323 -7.541 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -16.372 -14.806 -13.487 -12.365 -11.403 -10.572 -9.852 -9.226 -8.683 -8.212 -7.806 -7.459 -7.167 -6.927 -6.742 -6.486 -6.468 -6.461 -6.467 -6.487 -6.522 -6.576 -6.649 -6.744 -6.861 -7.001 -7.161 -7.339 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -16.367 -14.801 -13.482 -12.360 -11.397 -10.566 -9.845 -9.218 -8.673 -8.200 -7.791 -7.441 -7.144 -6.897 -6.702 -6.434 -6.409 -6.395 -6.391 -6.399 -6.421 -6.456 -6.507 -6.575 -6.660 -6.763 -6.883 -7.018 -7.165 -7.321 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -16.363 -14.797 -13.478 -12.355 -11.392 -10.560 -9.838 -9.209 -8.663 -8.188 -7.777 -7.423 -7.122 -6.870 -6.666 -6.386 -6.356 -6.335 -6.324 -6.323 -6.333 -6.355 -6.390 -6.438 -6.501 -6.577 -6.668 -6.772 -6.887 -7.010 -7.140 99999.999 99999.999 99999.999 99999.999 99999.999 -16.358 -14.792 -13.473 -12.350 -11.386 -10.554 -9.831 -9.201 -8.653 -8.177 -7.763 -7.407 -7.102 -6.845 -6.634 -6.342 -6.307 -6.280 -6.263 -6.254 -6.256 -6.267 -6.290 -6.324 -6.369 -6.427 -6.496 -6.576 -6.666 -6.764 -6.869 -6.977 -7.087 99999.999 99999.999 99999.999 -16.354 -14.788 -13.469 -12.345 -11.381 -10.548 -9.824 -9.193 -8.644 -8.166 -7.750 -7.391 -7.083 -6.821 -6.604 -6.300 -6.261 -6.230 -6.207 -6.192 -6.187 -6.190 -6.203 -6.225 -6.258 -6.301 -6.353 -6.415 -6.486 -6.565 -6.649 -6.738 -6.829 -6.921 99999.999 99999.999 -16.350 -14.784 -13.464 -12.341 -11.376 -10.542 -9.817 -9.186 -8.635 -8.155 -7.737 -7.376 -7.064 -6.799 -6.577 -6.261 -6.219 -6.183 -6.156 -6.136 -6.124 -6.120 -6.125 -6.138 -6.161 -6.192 -6.232 -6.280 -6.336 -6.398 -6.467 -6.540 -6.616 -6.693 -6.770 -6.844 -16.347 -14.780 -13.460 -12.336 -11.371 -10.536 -9.811 -9.178 -8.626 -8.144 -7.725 -7.361 -7.047 -6.778 -6.552 -6.224 -6.179 -6.140 -6.108 -6.083 -6.066 -6.057 -6.055 -6.061 -6.075 -6.096 -6.126 -6.163 -6.206 -6.257 -6.312 -6.372 -6.435 -6.500 -6.566 -6.630 -16.322 -14.751 -13.427 -12.299 -11.329 -10.488 -9.755 -9.113 -8.550 -8.054 -7.618 -7.235 -6.898 -6.604 -6.347 -5.938 -5.871 -5.810 -5.754 -5.702 -5.655 -5.613 -5.575 -5.543 -5.514 -5.490 -5.471 -5.455 -5.444 -5.437 -5.433 -5.432 -5.435 -5.440 -5.448 -5.458 -16.316 -14.735 -13.406 -12.273 -11.298 -10.452 -9.712 -9.063 -8.490 -7.984 -7.535 -7.138 -6.785 -6.473 -6.196 -5.738 -5.660 -5.586 -5.517 -5.452 -5.391 -5.334 -5.280 -5.231 -5.185 -5.142 -5.104 -5.068 -5.036 -5.007 -4.981 -4.958 -4.938 -4.921 -4.906 -4.894 -16.323 -14.731 -13.394 -12.256 -11.276 -10.424 -9.679 -9.023 -8.443 -7.928 -7.469 -7.060 -6.695 -6.369 -6.078 -5.585 -5.499 -5.418 -5.340 -5.267 -5.196 -5.130 -5.067 -5.007 -4.950 -4.897 -4.847 -4.800 -4.756 -4.715 -4.676 -4.641 -4.607 -4.577 -4.549 -4.523 -16.343 -14.735 -13.391 -12.246 -11.261 -10.404 -9.654 -8.992 -8.405 -7.883 -7.416 -6.998 -6.623 -6.286 -5.982 -5.463 -5.372 -5.285 -5.201 -5.121 -5.044 -4.971 -4.901 -4.834 -4.770 -4.709 -4.652 -4.597 -4.544 -4.495 -4.448 -4.404 -4.362 -4.323 -4.286 -4.251 -16.371 -14.747 -13.393 -12.243 -11.252 -10.390 -9.634 -8.967 -8.375 -7.846 -7.372 -6.946 -6.563 -6.217 -5.904 -5.363 -5.268 -5.176 -5.087 -5.002 -4.920 -4.842 -4.767 -4.695 -4.625 -4.559 -4.496 -4.435 -4.377 -4.321 -4.268 -4.218 -4.170 -4.124 -4.080 -4.039 -16.408 -14.765 -13.402 -12.244 -11.248 -10.381 -9.620 -8.948 -8.351 -7.816 -7.336 -6.904 -6.513 -6.159 -5.838 -5.280 -5.181 -5.085 -4.992 -4.904 -4.818 -4.735 -4.656 -4.580 -4.506 -4.435 -4.367 -4.302 -4.239 -4.179 -4.122 -4.066 -4.013 -3.963 -3.914 -3.868 -16.450 -14.787 -13.415 -12.250 -11.248 -10.376 -9.611 -8.934 -8.332 -7.792 -7.307 -6.869 -6.472 -6.111 -5.783 -5.210 -5.107 -5.008 -4.913 -4.820 -4.731 -4.646 -4.563 -4.483 -4.406 -4.332 -4.260 -4.191 -4.125 -4.061 -4.000 -3.940 -3.884 -3.829 -3.777 -3.727 99999.999 -14.814 -13.432 -12.260 -11.252 -10.375 -9.605 -8.924 -8.317 -7.773 -7.283 -6.839 -6.437 -6.071 -5.736 -5.150 -5.045 -4.943 -4.845 -4.750 -4.658 -4.569 -4.484 -4.401 -4.321 -4.244 -4.169 -4.097 -4.028 -3.961 -3.896 -3.834 -3.774 -3.717 -3.661 -3.608 Ag(HS),aq Ag(HS)(0) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 4 1.000 1 1.000 18 -2.000 31 1.000 4 135.626 123.419 112.862 103.654 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 135.626 123.419 112.862 103.654 95.545 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 135.628 123.421 112.863 103.656 95.546 88.333 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 135.632 123.424 112.866 103.659 95.549 88.336 81.861 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 135.638 123.430 112.872 103.664 95.554 88.341 81.866 76.000 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 135.647 123.439 112.880 103.673 95.562 88.349 81.874 76.009 70.648 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 135.662 123.452 112.893 103.685 95.575 88.361 81.886 76.022 70.662 65.715 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 135.682 123.472 112.912 103.703 95.592 88.379 81.904 76.040 70.682 65.738 61.119 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 135.710 123.498 112.937 103.727 95.616 88.403 81.928 76.066 70.710 65.769 61.157 56.782 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 135.748 123.534 112.971 103.760 95.648 88.434 81.961 76.099 70.746 65.810 61.206 56.846 52.617 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 135.797 123.580 113.015 103.802 95.689 88.476 82.003 76.143 70.793 65.862 61.268 56.927 52.735 48.509 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 135.859 123.639 113.071 103.856 95.742 88.528 82.056 76.199 70.853 65.929 61.346 57.026 52.876 48.749 44.164 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 135.908 123.685 113.114 103.898 95.783 88.569 82.097 76.242 70.898 65.979 61.405 57.100 52.978 48.912 44.565 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 135.977 123.750 113.176 103.958 95.841 88.627 82.156 76.302 70.963 66.050 61.487 57.202 53.115 49.120 44.978 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 136.046 123.815 113.238 104.017 95.899 88.684 82.214 76.362 71.026 66.119 61.567 57.299 53.242 49.306 45.305 34.780 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 136.114 123.879 113.298 104.075 95.956 88.740 82.270 76.420 71.088 66.187 61.644 57.391 53.362 49.475 45.581 37.609 34.982 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 136.181 123.942 113.359 104.133 96.012 88.796 82.327 76.478 71.148 66.252 61.718 57.480 53.474 49.629 45.821 38.447 36.593 34.383 31.607 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 136.248 124.005 113.418 104.190 96.068 88.851 82.382 76.535 71.208 66.317 61.790 57.564 53.580 49.771 46.035 38.942 37.334 35.582 33.603 31.308 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 136.314 124.067 113.477 104.247 96.123 88.905 82.437 76.591 71.267 66.380 61.860 57.646 53.680 49.902 46.226 39.301 37.813 36.254 34.586 32.763 30.744 28.514 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 136.380 124.129 113.536 104.303 96.178 88.959 82.491 76.646 71.324 66.442 61.929 57.725 53.775 50.025 46.398 39.586 38.171 36.717 35.205 33.610 31.906 30.072 28.103 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 136.446 124.191 113.594 104.359 96.232 89.013 82.544 76.701 71.381 66.502 61.995 57.801 53.866 50.138 46.554 39.826 38.460 37.073 35.654 34.187 32.657 31.049 29.351 27.566 25.705 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 136.511 124.252 113.652 104.414 96.285 89.065 82.597 76.755 71.437 66.562 62.060 57.874 53.952 50.245 46.696 40.035 38.705 37.364 36.007 34.621 33.199 31.728 30.200 28.612 26.964 25.268 23.540 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 136.576 124.312 113.709 104.469 96.339 89.118 82.649 76.808 71.492 66.620 62.124 57.945 54.034 50.345 46.826 40.220 38.917 37.612 36.298 34.970 33.619 32.239 30.823 29.366 27.867 26.329 24.761 23.174 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 136.640 124.372 113.766 104.524 96.391 89.170 82.701 76.860 71.547 66.678 62.186 58.014 54.113 50.439 46.944 40.388 39.107 37.829 36.548 35.261 33.962 32.646 31.307 29.941 28.548 27.126 25.679 24.214 22.741 21.271 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 136.703 124.432 113.823 104.577 96.444 89.221 82.752 76.912 71.600 66.734 62.246 58.081 54.189 50.527 47.054 40.542 39.279 38.022 36.768 35.513 34.253 32.983 31.700 30.401 29.084 27.747 26.392 25.023 23.645 22.265 20.893 99999.999 99999.999 99999.999 99999.999 99999.999 136.767 124.491 113.879 104.631 96.495 89.272 82.803 76.963 71.653 66.789 62.306 58.146 54.262 50.611 47.155 40.684 39.436 38.197 36.964 35.735 34.505 33.272 32.032 30.782 29.522 28.249 26.965 25.670 24.368 23.064 21.763 20.473 19.200 99999.999 99999.999 99999.999 136.829 124.550 113.934 104.684 96.547 89.322 82.853 77.014 71.705 66.844 62.364 58.209 54.332 50.691 47.249 40.816 39.581 38.358 37.143 35.934 34.729 33.524 32.317 31.107 29.891 28.668 27.437 26.201 24.960 23.717 22.478 21.246 20.026 18.824 99999.999 99999.999 136.892 124.608 113.989 104.737 96.598 89.372 82.903 77.064 71.757 66.898 62.421 58.271 54.400 50.768 47.338 40.941 39.717 38.506 37.306 36.115 34.930 33.748 32.569 31.390 30.208 29.024 27.837 26.647 25.455 24.263 23.074 21.891 20.719 19.560 18.421 17.303 136.954 124.666 114.044 104.789 96.648 89.422 82.952 77.114 71.807 66.951 62.477 58.332 54.467 50.843 47.422 41.059 39.844 38.645 37.458 36.281 35.113 33.951 32.794 31.640 30.487 29.335 28.182 27.030 25.878 24.727 23.580 22.439 21.307 20.188 19.083 17.998 137.555 125.228 114.573 105.293 97.134 89.896 83.420 77.584 72.286 67.445 62.996 58.883 55.061 51.492 48.143 41.991 40.834 39.699 38.584 37.488 36.409 35.346 34.299 33.267 32.248 31.241 30.247 29.265 28.293 27.333 26.382 25.442 24.513 23.593 22.684 21.786 138.126 125.759 115.072 105.768 97.590 90.338 83.855 78.016 72.721 67.888 63.453 59.360 55.565 52.029 48.721 42.679 41.550 40.445 39.362 38.300 37.258 36.236 35.232 34.245 33.274 32.320 31.380 30.455 29.544 28.646 27.761 26.889 26.028 25.180 24.343 23.517 138.672 126.266 115.548 106.218 98.021 90.755 84.263 78.419 73.123 68.295 63.868 59.788 56.010 52.496 49.214 43.241 42.129 41.041 39.977 38.935 37.914 36.914 35.933 34.971 34.026 33.099 32.188 31.293 30.413 29.547 28.695 27.856 27.031 26.218 25.417 24.628 139.199 126.754 116.004 106.650 98.433 91.153 84.650 78.799 73.500 68.673 64.251 60.179 56.412 52.913 49.649 43.723 42.622 41.546 40.494 39.465 38.458 37.472 36.506 35.560 34.632 33.721 32.828 31.951 31.090 30.243 29.412 28.594 27.790 26.998 26.220 25.453 139.711 127.225 116.444 107.065 98.829 91.534 85.019 79.160 73.857 69.029 64.608 60.541 56.782 53.294 50.043 44.150 43.057 41.989 40.946 39.926 38.928 37.952 36.997 36.061 35.144 34.245 33.364 32.499 31.651 30.818 29.999 29.195 28.405 27.628 26.864 26.112 140.211 127.684 116.871 107.467 99.211 91.900 85.374 79.507 74.198 69.366 64.946 60.881 57.127 53.646 50.404 44.535 43.448 42.386 41.349 40.336 39.346 38.377 37.429 36.501 35.592 34.701 33.828 32.973 32.133 31.309 30.500 29.706 28.926 28.159 27.406 26.664 140.700 128.132 117.286 107.857 99.582 92.255 85.717 79.840 74.525 69.689 65.267 61.203 57.452 53.975 50.740 44.889 43.806 42.749 41.716 40.708 39.723 38.759 37.817 36.894 35.991 35.107 34.241 33.391 32.558 31.741 30.940 30.153 29.380 28.620 27.874 27.141 99999.999 128.570 117.692 108.237 99.942 92.600 86.049 80.162 74.840 69.999 65.574 61.509 57.759 54.285 51.055 45.217 44.137 43.083 42.055 41.050 40.068 39.109 38.171 37.253 36.354 35.475 34.613 33.768 32.941 32.129 31.332 30.550 29.783 29.029 28.289 27.561 Ag(HS)2- Ag(HS)2(-) P-T:All Charge =-1. Radius(Å) = 1.81 Alk. = 0.000 Ref: Shock07 2 1.000 18 2.000 6 -19.590 -17.773 -16.320 -15.138 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -19.590 -17.773 -16.320 -15.137 -14.169 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -19.589 -17.773 -16.319 -15.137 -14.168 -13.372 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -19.379 -17.578 -16.133 -14.954 -13.983 -13.181 -12.518 -11.972 -11.528 -11.174 -10.900 -10.700 -10.572 -10.519 -10.568 -10.548 -10.608 -10.687 -10.791 -10.935 -11.142 -11.442 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -19.361 -17.561 -16.117 -14.938 -13.967 -13.164 -12.500 -11.953 -11.507 -11.150 -10.871 -10.665 -10.528 -10.460 -10.480 -10.467 -10.518 -10.583 -10.665 -10.770 -10.908 -11.092 -11.336 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -19.344 -17.545 -16.101 -14.922 -13.951 -13.148 -12.483 -11.934 -11.486 -11.126 -10.844 -10.632 -10.486 -10.405 -10.401 -10.394 -10.437 -10.491 -10.559 -10.644 -10.749 -10.881 -11.048 -11.257 -11.512 99999.999 99999.999 99999.999 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-8.177 -8.175 -8.176 -8.179 -8.183 -19.063 -17.092 -15.575 -14.351 -13.342 -12.499 -11.788 -11.184 -10.668 -10.226 -9.845 -9.518 -9.236 -8.994 -8.786 -8.460 -8.407 -8.358 -8.313 -8.271 -8.232 -8.196 -8.164 -8.134 -8.108 -8.084 -8.063 -8.044 -8.028 -8.014 -8.003 -7.995 -7.988 -7.984 -7.982 -7.982 99999.999 -17.098 -15.564 -14.330 -13.314 -12.465 -11.749 -11.140 -10.619 -10.171 -9.786 -9.452 -9.164 -8.915 -8.700 -8.359 -8.303 -8.250 -8.202 -8.156 -8.114 -8.075 -8.039 -8.006 -7.976 -7.948 -7.924 -7.901 -7.882 -7.864 -7.850 -7.837 -7.827 -7.819 -7.813 -7.810 Ag(HS)2- Ag(HS)2(-) P-T:All Charge =-1. Radius(Å) = 1.81 Alk. = 0.000 Ref: Shock07 4 2.000 1 1.000 18 -4.000 31 2.000 4 284.607 258.861 236.559 217.090 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 284.607 258.861 236.559 217.090 199.929 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 284.611 258.864 236.562 217.093 199.932 184.663 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 284.619 258.871 236.569 217.099 199.938 184.669 170.962 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 284.631 258.883 236.580 217.110 199.949 184.680 170.972 158.562 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 284.651 258.902 236.598 217.127 199.965 184.696 170.989 158.579 147.248 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 284.680 258.930 236.625 217.153 199.990 184.721 171.014 158.605 147.275 136.839 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 284.723 258.970 236.663 217.190 200.026 184.756 171.049 158.641 147.314 136.882 127.169 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 284.781 259.025 236.715 217.240 200.075 184.804 171.098 158.691 147.368 136.941 127.238 118.085 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 284.859 259.099 236.785 217.307 200.140 184.869 171.163 158.758 147.438 137.019 127.330 118.201 109.426 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 284.961 259.195 236.877 217.395 200.225 184.953 171.247 158.845 147.530 137.119 127.446 118.348 109.634 100.983 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 285.092 259.319 236.994 217.507 200.334 185.060 171.355 158.955 147.646 137.246 127.593 118.530 109.885 101.398 92.259 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 285.193 259.414 237.084 217.594 200.418 185.143 171.438 159.040 147.735 137.343 127.703 118.665 110.067 101.681 92.931 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 285.337 259.550 237.213 217.717 200.538 185.261 171.556 159.160 147.861 137.479 127.858 118.852 110.313 102.046 93.636 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 285.479 259.684 237.341 217.839 200.656 185.377 171.672 159.279 147.985 137.612 128.007 119.031 110.543 102.374 94.198 74.198 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 285.621 259.818 237.467 217.960 200.773 185.492 171.787 159.396 148.106 137.742 128.152 119.202 110.759 102.672 94.676 78.780 73.966 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 285.762 259.950 237.592 218.080 200.889 185.606 171.900 159.511 148.225 137.869 128.293 119.366 110.962 102.946 95.095 80.154 76.589 72.459 67.416 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 285.901 260.081 237.717 218.199 201.004 185.718 172.012 159.624 148.343 137.994 128.430 119.524 111.155 103.200 95.469 80.977 77.809 74.420 70.674 66.423 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 286.039 260.212 237.840 218.316 201.118 185.829 172.123 159.736 148.458 138.116 128.564 119.676 111.339 103.435 95.805 81.579 78.606 75.529 72.288 68.807 65.015 60.885 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 286.177 260.341 237.962 218.433 201.231 185.940 172.232 159.847 148.572 138.236 128.694 119.823 111.513 103.655 96.109 82.063 79.207 76.302 73.313 70.201 66.923 63.442 59.749 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 286.313 260.469 238.083 218.549 201.342 186.049 172.340 159.956 148.684 138.354 128.822 119.966 111.680 103.860 96.386 82.473 79.697 76.900 74.061 71.158 68.163 65.051 61.804 58.419 54.920 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 286.449 260.596 238.204 218.663 201.453 186.157 172.448 160.064 148.795 138.470 128.946 120.104 111.839 104.053 96.638 82.830 80.113 77.392 74.654 71.883 69.063 66.175 63.205 60.144 56.995 53.775 50.510 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 286.583 260.723 238.323 218.777 201.563 186.264 172.553 160.170 148.904 138.584 129.068 120.238 111.991 104.234 96.870 83.150 80.477 77.813 75.147 72.469 69.765 67.025 64.236 61.391 58.487 55.527 52.526 49.502 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 286.717 260.848 238.441 218.890 201.671 186.370 172.658 160.276 149.012 138.696 129.187 120.368 112.137 104.406 97.082 83.441 80.804 78.184 75.572 72.962 70.342 67.706 65.043 62.347 59.614 56.844 54.043 51.220 48.392 45.575 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 286.850 260.973 238.559 219.002 201.779 186.475 172.762 160.380 149.118 138.806 129.304 120.494 112.278 104.568 97.279 83.709 81.101 78.516 75.948 73.389 70.833 68.273 65.702 63.114 60.506 57.876 55.224 52.558 49.886 47.220 44.573 99999.999 99999.999 99999.999 99999.999 99999.999 286.982 261.096 238.676 219.113 201.886 186.579 172.865 160.483 149.223 138.914 129.418 120.618 112.415 104.722 97.461 83.958 81.375 78.819 76.285 73.768 71.262 68.761 66.259 63.753 61.238 58.712 56.176 53.631 51.084 48.541 46.013 43.509 41.041 99999.999 99999.999 99999.999 287.113 261.219 238.792 219.224 201.992 186.683 172.967 160.585 149.326 139.021 129.531 120.738 112.546 104.870 97.632 84.191 81.629 79.098 76.593 74.110 71.644 69.189 66.743 64.299 61.856 59.412 56.964 54.515 52.067 49.625 47.196 44.788 42.407 40.064 99999.999 99999.999 287.243 261.341 238.907 219.333 202.098 186.785 173.068 160.686 149.429 139.127 129.641 120.856 112.675 105.012 97.793 84.411 81.866 79.356 76.876 74.422 71.988 69.572 67.170 64.777 62.391 60.010 57.633 55.260 52.892 50.533 48.186 45.858 43.555 41.283 39.048 36.857 287.373 261.463 239.021 219.442 202.202 186.887 173.168 160.786 149.530 139.231 129.750 120.972 112.799 105.149 97.947 84.619 82.091 79.599 77.140 74.709 72.304 69.920 67.553 65.202 62.863 60.534 58.213 55.901 53.599 51.307 49.029 46.769 44.532 42.322 40.146 38.007 288.629 262.637 240.126 220.491 203.208 187.862 174.125 161.736 150.486 140.207 130.761 122.032 113.926 106.364 99.276 86.292 83.858 81.471 79.129 76.830 74.571 72.349 70.163 68.010 65.890 63.800 61.738 59.704 57.697 55.715 53.758 51.826 49.918 48.034 46.174 44.339 289.824 263.751 241.171 221.481 204.154 188.775 175.015 162.614 151.362 141.091 131.662 122.962 114.895 107.384 100.360 87.553 85.163 82.825 80.536 78.293 76.094 73.937 71.821 69.743 67.702 65.696 63.724 61.784 59.875 57.996 56.147 54.325 52.530 50.761 49.018 47.300 290.970 264.816 242.168 222.423 205.053 189.640 175.854 163.436 152.177 141.906 132.485 123.802 115.760 108.281 101.297 88.597 86.235 83.925 81.665 79.454 77.289 75.169 73.091 71.053 69.054 67.092 65.167 63.275 61.417 59.591 57.795 56.028 54.291 52.581 50.897 49.240 292.078 265.841 243.127 223.327 205.913 190.465 176.653 164.216 152.944 142.668 133.250 124.575 116.548 109.090 102.133 89.505 87.159 84.868 82.628 80.438 78.294 76.197 74.142 72.130 70.157 68.223 66.326 64.464 62.637 60.842 59.079 57.346 55.643 53.968 52.321 50.700 293.155 266.835 244.053 224.198 206.740 191.257 177.418 164.960 153.674 143.390 133.969 125.297 117.278 109.834 102.895 90.316 87.982 85.704 83.477 81.301 79.172 77.090 75.052 73.057 71.102 69.186 67.308 65.466 63.659 61.886 60.144 58.434 56.753 55.102 53.478 51.882 294.206 267.801 244.951 225.043 207.541 192.022 178.154 165.674 154.372 144.077 134.651 125.978 117.963 110.526 103.600 91.055 88.730 86.460 84.243 82.077 79.959 77.888 75.862 73.878 71.936 70.033 68.169 66.341 64.548 62.789 61.063 59.368 57.703 56.068 54.461 52.882 295.237 268.746 245.827 225.864 208.318 192.764 178.867 166.364 155.044 144.737 135.302 126.626 118.611 111.178 104.259 91.738 89.419 87.155 84.945 82.786 80.676 78.613 76.595 74.620 72.687 70.794 68.939 67.121 65.339 63.590 61.875 60.192 58.539 56.915 55.320 53.753 99999.999 269.672 246.683 226.665 209.076 193.486 179.560 167.033 155.694 145.373 135.928 127.245 119.229 111.797 104.881 92.376 90.061 87.802 85.597 83.443 81.339 79.281 77.269 75.301 73.374 71.488 69.640 67.830 66.055 64.315 62.607 60.932 59.287 57.673 56.086 54.527 AgNO3,aq AgNO3(0) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 6 -1.000 1 -1.000 2 -1.000 6 1.000 18 1.000 32 1.000 4 94.150 85.708 78.473 72.215 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 94.150 85.708 78.473 72.215 66.749 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 94.151 85.710 78.474 72.216 66.750 61.929 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 94.153 85.711 78.476 72.218 66.752 61.930 57.639 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 94.157 85.715 78.479 72.221 66.754 61.933 57.642 53.790 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 94.162 85.720 78.483 72.225 66.759 61.937 57.647 53.795 50.308 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 94.171 85.727 78.490 72.232 66.765 61.944 57.653 53.802 50.315 47.132 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 94.183 85.738 78.501 72.242 66.775 61.953 57.662 53.811 50.326 47.144 44.208 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 94.200 85.754 78.515 72.255 66.788 61.966 57.675 53.825 50.340 47.159 44.227 41.488 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 94.223 85.774 78.533 72.273 66.805 61.983 57.693 53.842 50.359 47.180 44.252 41.519 38.925 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 94.252 85.800 78.557 72.296 66.827 62.005 57.715 53.865 50.383 47.207 44.283 41.559 38.981 36.466 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 94.290 85.833 78.588 72.325 66.856 62.033 57.743 53.895 50.415 47.241 44.322 41.608 39.047 36.571 33.994 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 94.318 85.859 78.612 72.348 66.877 62.055 57.765 53.917 50.438 47.267 44.352 41.645 39.096 36.644 34.148 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 94.359 85.895 78.646 72.380 66.908 62.085 57.796 53.949 50.472 47.304 44.394 41.695 39.162 36.740 34.321 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 94.399 85.931 78.679 72.411 66.939 62.115 57.826 53.980 50.504 47.339 44.434 41.743 39.224 36.827 34.464 29.428 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 94.439 85.966 78.712 72.442 66.969 62.145 57.856 54.010 50.536 47.374 44.473 41.789 39.282 36.907 34.589 30.305 29.144 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 94.477 86.001 78.744 72.473 66.998 62.174 57.885 54.040 50.568 47.408 44.511 41.833 39.337 36.981 34.701 30.577 29.655 28.626 27.397 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 94.516 86.035 78.776 72.503 67.028 62.203 57.914 54.070 50.599 47.441 44.547 41.876 39.389 37.049 34.801 30.751 29.903 29.018 28.066 27.005 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 94.553 86.069 78.807 72.533 67.056 62.231 57.942 54.099 50.629 47.473 44.583 41.917 39.439 37.113 34.891 30.883 30.072 29.248 28.396 27.500 26.538 25.495 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 94.590 86.102 78.838 72.562 67.085 62.259 57.970 54.127 50.658 47.505 44.617 41.956 39.486 37.172 34.973 30.994 30.205 29.414 28.612 27.791 26.939 26.045 25.102 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 94.627 86.135 78.868 72.591 67.113 62.287 57.998 54.155 50.687 47.535 44.651 41.994 39.530 37.227 35.048 31.089 30.317 29.547 28.775 27.995 27.202 26.387 25.546 24.674 23.774 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 94.663 86.167 78.899 72.620 67.140 62.314 58.025 54.183 50.716 47.566 44.684 42.031 39.573 37.279 35.116 31.175 30.414 29.659 28.907 28.154 27.396 26.629 25.848 25.049 24.233 23.400 22.555 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 94.699 86.199 78.928 72.648 67.168 62.340 58.051 54.210 50.744 47.595 44.716 42.067 39.614 37.327 35.178 31.252 30.501 29.758 29.020 28.286 27.552 26.815 26.072 25.321 24.560 23.788 23.008 22.223 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 94.734 86.231 78.958 72.676 67.195 62.367 58.078 54.237 50.772 47.624 44.747 42.101 39.653 37.373 35.235 31.323 30.580 29.846 29.119 28.399 27.682 26.966 26.250 25.531 24.808 24.079 23.346 22.609 21.873 21.139 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 94.768 86.262 78.987 72.703 67.221 62.393 58.104 54.263 50.799 47.653 44.778 42.134 39.690 37.416 35.287 31.390 30.652 29.926 29.208 28.499 27.795 27.095 26.398 25.702 25.005 24.308 23.608 22.908 22.209 21.513 20.822 99999.999 99999.999 99999.999 99999.999 99999.999 94.802 86.293 79.015 72.731 67.247 62.419 58.130 54.289 50.826 47.681 44.808 42.167 39.726 37.457 35.335 31.452 30.720 30.000 29.290 28.589 27.895 27.208 26.526 25.846 25.170 24.495 23.821 23.148 22.478 21.811 21.149 20.495 19.851 99999.999 99999.999 99999.999 94.836 86.323 79.044 72.757 67.273 62.444 58.155 54.315 50.852 47.709 44.837 42.199 39.761 37.496 35.380 31.511 30.783 30.068 29.365 28.671 27.986 27.309 26.638 25.972 25.310 24.653 23.998 23.347 22.699 22.055 21.417 20.785 20.163 19.551 99999.999 99999.999 94.869 86.354 79.072 72.784 67.299 62.469 58.180 54.340 50.878 47.736 44.866 42.230 39.795 37.534 35.423 31.566 30.843 30.133 29.434 28.747 28.069 27.400 26.738 26.083 25.434 24.790 24.150 23.515 22.885 22.260 21.640 21.028 20.423 19.828 19.244 18.673 94.902 86.383 79.099 72.810 67.324 62.494 58.205 54.365 50.904 47.763 44.894 42.260 39.827 37.570 35.463 31.620 30.900 30.193 29.500 28.817 28.146 27.483 26.829 26.183 25.544 24.911 24.284 23.662 23.046 22.436 21.832 21.235 20.645 20.065 19.494 18.935 95.209 86.662 79.360 73.058 67.563 62.728 58.436 54.598 51.142 48.009 45.152 42.533 40.121 37.887 35.811 32.053 31.355 30.674 30.007 29.355 28.717 28.091 27.477 26.875 26.284 25.704 25.133 24.572 24.021 23.478 22.944 22.419 21.902 21.393 20.892 20.399 95.482 86.913 79.595 73.282 67.779 62.938 58.644 54.806 51.352 48.224 45.376 42.767 40.368 38.150 36.092 32.382 31.696 31.027 30.374 29.736 29.112 28.502 27.906 27.322 26.750 26.190 25.640 25.102 24.573 24.055 23.545 23.045 22.554 22.071 21.596 21.130 95.729 87.142 79.810 73.486 67.976 63.131 58.834 54.995 51.542 48.418 45.574 42.973 40.583 38.376 36.331 32.652 31.974 31.312 30.667 30.038 29.424 28.824 28.237 27.664 27.103 26.554 26.016 25.490 24.974 24.468 23.972 23.486 23.009 22.540 22.080 21.628 95.955 87.352 80.008 73.676 68.159 63.308 59.008 55.168 51.716 48.594 45.754 43.158 40.774 38.575 36.540 32.884 32.210 31.555 30.915 30.292 29.684 29.090 28.510 27.944 27.390 26.849 26.319 25.801 25.293 24.796 24.309 23.831 23.363 22.903 22.453 22.010 96.163 87.546 80.192 73.851 68.328 63.474 59.171 55.329 51.877 48.755 45.918 43.326 40.947 38.755 36.726 33.087 32.418 31.766 31.131 30.512 29.908 29.319 28.744 28.183 27.634 27.098 26.574 26.061 25.560 25.068 24.587 24.116 23.654 23.201 22.757 22.321 96.356 87.728 80.365 74.016 68.487 63.628 59.322 55.479 52.026 48.905 46.070 43.480 41.105 38.917 36.894 33.269 32.603 31.954 31.322 30.707 30.106 29.521 28.950 28.392 27.848 27.315 26.795 26.287 25.789 25.302 24.826 24.359 23.902 23.454 23.014 22.583 96.537 87.899 80.527 74.171 68.637 63.774 59.465 55.620 52.166 49.045 46.211 43.623 41.251 39.067 37.048 33.433 32.770 32.123 31.494 30.881 30.284 29.701 29.133 28.578 28.037 27.508 26.991 26.485 25.991 25.508 25.035 24.571 24.118 23.673 23.237 22.810 99999.999 88.061 80.680 74.318 68.779 63.911 59.600 55.753 52.298 49.177 46.343 43.757 41.387 39.205 37.190 33.584 32.922 32.278 31.651 31.040 30.445 29.864 29.298 28.746 28.207 27.680 27.166 26.663 26.172 25.691 25.220 24.760 24.309 23.867 23.434 23.010 AgNO3,aq AgNO3(0) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 5 -2.000 1 -1.000 2 1.000 32 2.000 31 1.000 18 -57.949 -52.608 -47.966 -43.898 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -57.949 -52.608 -47.966 -43.898 -40.300 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -57.949 -52.609 -47.967 -43.899 -40.300 -37.089 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -57.950 -52.610 -47.968 -43.900 -40.301 -37.090 -34.202 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -57.952 -52.612 -47.970 -43.901 -40.303 -37.091 -34.203 -31.587 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -57.954 -52.614 -47.972 -43.904 -40.305 -37.094 -34.206 -31.589 -29.202 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -57.981 -52.644 -48.002 -43.932 -40.332 -37.120 -34.231 -31.613 -29.226 -27.033 -25.006 -23.116 -21.328 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -57.995 -52.658 -48.016 -43.946 -40.346 -37.133 -34.243 -31.625 -29.237 -27.045 -25.019 -23.131 -21.349 -19.617 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -58.012 -52.677 -48.035 -43.964 -40.363 -37.149 -34.259 -31.641 -29.253 -27.061 -25.035 -23.149 -21.375 -19.667 -17.874 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -58.026 -52.692 -48.050 -43.979 -40.376 -37.162 -34.271 -31.652 -29.264 -27.073 -25.048 -23.163 -21.392 -19.698 -17.991 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -58.047 -52.714 -48.071 -43.999 -40.396 -37.181 -34.289 -31.670 -29.281 -27.089 -25.065 -23.183 -21.416 -19.735 -18.088 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -58.068 -52.736 -48.092 -44.019 -40.415 -37.199 -34.307 -31.687 -29.298 -27.106 -25.082 -23.201 -21.438 -19.767 -18.150 -13.247 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -58.089 -52.758 -48.114 -44.040 -40.435 -37.218 -34.325 -31.704 -29.315 -27.123 -25.099 -23.219 -21.459 -19.795 -18.197 -14.514 -13.358 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -58.111 -52.781 -48.136 -44.061 -40.455 -37.237 -34.342 -31.721 -29.331 -27.139 -25.116 -23.237 -21.479 -19.820 -18.235 -14.868 -14.057 -13.101 -11.968 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -58.133 -52.803 -48.157 -44.082 -40.474 -37.255 -34.360 -31.738 -29.348 -27.156 -25.133 -23.254 -21.498 -19.843 -18.267 -15.056 -14.357 -13.598 -12.753 -11.810 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -58.156 -52.826 -48.179 -44.102 -40.494 -37.274 -34.378 -31.755 -29.365 -27.172 -25.149 -23.271 -21.517 -19.865 -18.295 -15.180 -14.535 -13.860 -13.143 -12.371 -11.541 -10.668 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -58.179 -52.849 -48.201 -44.123 -40.514 -37.293 -34.396 -31.773 -29.381 -27.188 -25.165 -23.288 -21.535 -19.885 -18.321 -15.272 -14.657 -14.028 -13.377 -12.695 -11.977 -11.222 -10.441 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -58.202 -52.872 -48.224 -44.144 -40.534 -37.312 -34.414 -31.790 -29.398 -27.205 -25.182 -23.305 -21.553 -19.906 -18.345 -15.344 -14.750 -14.149 -13.536 -12.906 -12.255 -11.579 -10.880 -10.164 -9.442 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -58.225 -52.895 -48.246 -44.165 -40.554 -37.331 -34.432 -31.807 -29.414 -27.221 -25.198 -23.321 -21.570 -19.925 -18.368 -15.404 -14.823 -14.241 -13.653 -13.056 -12.447 -11.823 -11.182 -10.526 -9.860 -9.191 -8.525 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -58.249 -52.919 -48.268 -44.187 -40.574 -37.350 -34.450 -31.824 -29.431 -27.237 -25.214 -23.338 -21.587 -19.944 -18.390 -15.454 -14.885 -14.316 -13.745 -13.171 -12.590 -12.000 -11.400 -10.789 -10.168 -9.542 -8.914 -8.291 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -58.273 -52.943 -48.291 -44.208 -40.594 -37.368 -34.468 -31.841 -29.447 -27.253 -25.230 -23.354 -21.604 -19.963 -18.412 -15.499 -14.937 -14.378 -13.820 -13.262 -12.701 -12.135 -11.564 -10.985 -10.400 -9.809 -9.216 -8.623 -8.034 -7.452 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -58.298 -52.967 -48.313 -44.229 -40.614 -37.387 -34.486 -31.858 -29.464 -27.269 -25.245 -23.370 -21.621 -19.981 -18.432 -15.538 -14.982 -14.431 -13.883 -13.337 -12.791 -12.243 -11.692 -11.138 -10.579 -10.017 -9.452 -8.886 -8.322 -7.763 -7.210 99999.999 99999.999 99999.999 99999.999 99999.999 -58.323 -52.991 -48.336 -44.251 -40.634 -37.406 -34.504 -31.876 -29.480 -27.285 -25.261 -23.386 -21.637 -19.999 -18.453 -15.573 -15.023 -14.478 -13.938 -13.400 -12.865 -12.331 -11.796 -11.260 -10.722 -10.182 -9.640 -9.098 -8.556 -8.017 -7.483 -6.955 -6.436 99999.999 99999.999 99999.999 -58.348 -53.015 -48.359 -44.272 -40.654 -37.426 -34.522 -31.893 -29.497 -27.301 -25.277 -23.401 -21.654 -20.016 -18.473 -15.606 -15.059 -14.519 -13.985 -13.455 -12.929 -12.405 -11.883 -11.360 -10.838 -10.316 -9.793 -9.270 -8.747 -8.227 -7.710 -7.198 -6.693 -6.194 99999.999 99999.999 -58.373 -53.039 -48.382 -44.294 -40.675 -37.445 -34.540 -31.910 -29.513 -27.317 -25.293 -23.417 -21.670 -20.034 -18.492 -15.636 -15.093 -14.557 -14.028 -13.504 -12.985 -12.469 -11.956 -11.445 -10.935 -10.427 -9.919 -9.411 -8.905 -8.401 -7.900 -7.403 -6.911 -6.425 -5.946 -5.475 -58.399 -53.064 -48.405 -44.315 -40.695 -37.464 -34.558 -31.927 -29.530 -27.333 -25.308 -23.433 -21.686 -20.051 -18.512 -15.663 -15.123 -14.591 -14.066 -13.547 -13.034 -12.525 -12.019 -11.517 -11.018 -10.520 -10.024 -9.530 -9.038 -8.548 -8.061 -7.577 -7.097 -6.623 -6.154 -5.693 -58.668 -53.316 -48.640 -44.535 -40.900 -37.656 -34.740 -32.099 -29.694 -27.491 -25.462 -23.584 -21.838 -20.208 -18.679 -15.876 -15.351 -14.836 -14.330 -13.834 -13.347 -12.868 -12.397 -11.934 -11.478 -11.028 -10.585 -10.148 -9.717 -9.291 -8.871 -8.456 -8.046 -7.641 -7.241 -6.845 -58.959 -53.581 -48.883 -44.759 -41.109 -37.851 -34.923 -32.272 -29.858 -27.648 -25.613 -23.731 -21.982 -20.352 -18.825 -16.035 -15.514 -15.005 -14.506 -14.017 -13.537 -13.067 -12.606 -12.153 -11.709 -11.272 -10.843 -10.422 -10.007 -9.599 -9.197 -8.802 -8.413 -8.030 -7.652 -7.280 -59.266 -53.855 -49.132 -44.988 -41.321 -38.049 -35.108 -32.447 -30.023 -27.804 -25.763 -23.875 -22.123 -20.489 -18.961 -16.174 -15.655 -15.147 -14.650 -14.163 -13.687 -13.220 -12.763 -12.314 -11.874 -11.443 -11.019 -10.603 -10.194 -9.793 -9.399 -9.011 -8.630 -8.255 -7.886 -7.523 -59.587 -54.137 -49.387 -45.221 -41.536 -38.249 -35.295 -32.622 -30.189 -27.962 -25.912 -24.019 -22.261 -20.623 -19.092 -16.303 -15.784 -15.276 -14.780 -14.294 -13.818 -13.353 -12.897 -12.450 -12.012 -11.582 -11.161 -10.747 -10.341 -9.943 -9.551 -9.167 -8.789 -8.418 -8.053 -7.694 -59.920 -54.426 -49.646 -45.457 -41.753 -38.450 -35.483 -32.799 -30.355 -28.119 -26.062 -24.162 -22.398 -20.756 -19.220 -16.426 -15.907 -15.399 -14.902 -14.416 -13.940 -13.475 -13.019 -12.573 -12.135 -11.706 -11.285 -10.873 -10.468 -10.070 -9.680 -9.297 -8.921 -8.551 -8.188 -7.831 -60.262 -54.720 -49.908 -45.695 -41.972 -38.653 -35.672 -32.976 -30.523 -28.277 -26.213 -24.305 -22.535 -20.888 -19.348 -16.547 -16.026 -15.517 -15.020 -14.533 -14.057 -13.591 -13.135 -12.688 -12.250 -11.821 -11.401 -10.988 -10.583 -10.186 -9.796 -9.414 -9.038 -8.668 -8.306 -7.949 -60.613 -55.020 -50.174 -45.936 -42.193 -38.858 -35.863 -33.155 -30.690 -28.436 -26.363 -24.448 -22.672 -21.019 -19.474 -16.666 -16.144 -15.633 -15.135 -14.647 -14.170 -13.703 -13.247 -12.799 -12.361 -11.931 -11.510 -11.097 -10.692 -10.295 -9.905 -9.522 -9.146 -8.777 -8.414 -8.057 99999.999 -55.324 -50.444 -46.180 -42.416 -39.064 -36.054 -33.334 -30.859 -28.595 -26.514 -24.592 -22.810 -21.150 -19.601 -16.783 -16.260 -15.748 -15.248 -14.760 -14.282 -13.814 -13.356 -12.907 -12.468 -12.038 -11.616 -11.202 -10.797 -10.399 -10.008 -9.625 -9.248 -8.879 -8.516 -8.159 AlO+ AlO(+1) P-T:All Charge = 1. Radius(Å) = 2.31 Alk. = 2.000 Ref: Shock07 3 -2.000 1 1.000 8 1.000 2 11.983 10.342 8.978 7.828 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.983 10.342 8.978 7.828 6.843 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.983 10.342 8.979 7.829 6.844 5.989 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.985 10.344 8.980 7.830 6.845 5.990 5.237 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.986 10.346 8.982 7.832 6.847 5.992 5.239 4.567 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.989 10.349 8.985 7.835 6.850 5.995 5.243 4.571 3.963 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.994 10.354 8.990 7.840 6.855 6.000 5.247 4.576 3.968 3.410 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.000 10.360 8.997 7.846 6.861 6.007 5.254 4.583 3.976 3.419 2.896 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.009 10.370 9.006 7.855 6.871 6.016 5.263 4.592 3.986 3.430 2.908 2.409 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.021 10.382 9.018 7.868 6.883 6.028 5.276 4.605 4.000 3.444 2.925 2.429 1.951 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.036 10.398 9.034 7.883 6.898 6.043 5.292 4.622 4.017 3.463 2.947 2.454 1.980 1.545 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.056 10.419 9.055 7.904 6.918 6.063 5.312 4.643 4.039 3.487 2.974 2.487 2.018 1.573 1.269 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.071 10.434 9.071 7.919 6.934 6.079 5.328 4.659 4.056 3.506 2.995 2.512 2.048 1.603 1.192 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.092 10.457 9.093 7.941 6.955 6.100 5.350 4.682 4.080 3.531 3.024 2.546 2.091 1.651 1.198 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.113 10.479 9.115 7.963 6.977 6.122 5.371 4.704 4.104 3.557 3.052 2.580 2.133 1.702 1.247 4.742 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.133 10.501 9.137 7.984 6.998 6.143 5.393 4.726 4.126 3.581 3.080 2.612 2.173 1.752 1.310 2.408 3.424 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.153 10.522 9.158 8.005 7.018 6.164 5.414 4.747 4.149 3.605 3.106 2.644 2.211 1.801 1.378 1.855 2.222 2.870 3.817 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.173 10.543 9.179 8.026 7.039 6.184 5.434 4.769 4.171 3.629 3.132 2.674 2.247 1.848 1.444 1.612 1.775 2.067 2.526 3.153 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.192 10.564 9.200 8.046 7.059 6.204 5.454 4.789 4.193 3.652 3.157 2.702 2.282 1.891 1.507 1.481 1.552 1.694 1.929 2.274 2.723 3.230 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.211 10.584 9.220 8.066 7.079 6.224 5.474 4.810 4.214 3.674 3.182 2.730 2.315 1.932 1.565 1.403 1.424 1.489 1.612 1.804 2.072 2.409 2.791 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.230 10.604 9.240 8.086 7.099 6.243 5.494 4.830 4.235 3.696 3.206 2.757 2.346 1.970 1.617 1.356 1.345 1.365 1.424 1.530 1.688 1.901 2.163 2.459 2.768 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.249 10.624 9.260 8.106 7.118 6.263 5.514 4.850 4.255 3.718 3.229 2.782 2.375 2.004 1.663 1.327 1.295 1.287 1.306 1.358 1.448 1.579 1.751 1.960 2.196 2.447 2.699 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.267 10.644 9.280 8.125 7.137 6.282 5.533 4.869 4.276 3.739 3.252 2.807 2.402 2.036 1.703 1.311 1.264 1.236 1.228 1.245 1.290 1.367 1.476 1.617 1.787 1.979 2.186 2.399 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.285 10.664 9.300 8.145 7.156 6.301 5.552 4.889 4.295 3.760 3.274 2.831 2.428 2.065 1.739 1.304 1.246 1.203 1.176 1.169 1.184 1.223 1.287 1.378 1.495 1.635 1.794 1.968 2.150 2.338 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.303 10.683 9.319 8.164 7.175 6.319 5.570 4.908 4.315 3.780 3.295 2.854 2.453 2.091 1.769 1.303 1.236 1.182 1.142 1.118 1.110 1.122 1.155 1.209 1.285 1.383 1.500 1.634 1.781 1.938 2.103 99999.999 99999.999 99999.999 99999.999 99999.999 12.320 10.702 9.338 8.182 7.193 6.337 5.589 4.926 4.334 3.801 3.316 2.876 2.476 2.116 1.795 1.306 1.233 1.171 1.121 1.083 1.060 1.052 1.061 1.087 1.133 1.197 1.279 1.378 1.491 1.617 1.754 1.900 2.055 99999.999 99999.999 99999.999 12.337 10.720 9.357 8.201 7.212 6.355 5.607 4.945 4.353 3.820 3.337 2.897 2.498 2.139 1.819 1.312 1.235 1.166 1.108 1.060 1.024 1.002 0.993 0.999 1.021 1.059 1.112 1.182 1.265 1.363 1.472 1.592 1.722 1.861 99999.999 99999.999 12.354 10.739 9.375 8.219 7.230 6.373 5.625 4.963 4.372 3.840 3.357 2.918 2.520 2.160 1.839 1.322 1.240 1.166 1.101 1.046 1.001 0.967 0.944 0.935 0.938 0.955 0.986 1.031 1.090 1.162 1.246 1.341 1.447 1.562 1.687 1.821 12.371 10.757 9.393 8.237 7.247 6.391 5.642 4.981 4.390 3.859 3.377 2.939 2.541 2.181 1.859 1.333 1.248 1.170 1.100 1.039 0.986 0.943 0.910 0.888 0.877 0.878 0.891 0.916 0.954 1.004 1.065 1.138 1.221 1.315 1.418 1.530 12.527 10.929 9.567 8.408 7.416 6.557 5.808 5.148 4.561 4.035 3.560 3.128 2.735 2.378 2.053 1.493 1.394 1.299 1.209 1.123 1.041 0.963 0.890 0.820 0.754 0.693 0.635 0.582 0.533 0.489 0.449 0.413 0.382 0.356 0.334 0.317 12.664 11.084 9.724 8.564 7.569 6.708 5.958 5.298 4.713 4.191 3.720 3.294 2.907 2.554 2.231 1.669 1.568 1.471 1.377 1.286 1.199 1.115 1.033 0.955 0.879 0.806 0.735 0.667 0.601 0.538 0.476 0.417 0.361 0.306 0.254 0.203 12.788 11.227 9.870 8.708 7.710 6.847 6.095 5.435 4.851 4.331 3.864 3.442 3.059 2.711 2.392 1.835 1.735 1.637 1.544 1.453 1.365 1.280 1.197 1.117 1.039 0.963 0.890 0.819 0.749 0.681 0.615 0.551 0.488 0.426 0.366 0.307 12.900 11.358 10.005 8.842 7.842 6.976 6.223 5.562 4.978 4.458 3.994 3.575 3.197 2.852 2.538 1.987 1.888 1.792 1.699 1.609 1.522 1.438 1.355 1.276 1.198 1.123 1.050 0.978 0.908 0.840 0.774 0.709 0.645 0.582 0.521 0.461 13.004 11.482 10.132 8.968 7.966 7.098 6.342 5.680 5.096 4.577 4.114 3.698 3.322 2.981 2.670 2.127 2.029 1.934 1.843 1.754 1.668 1.584 1.503 1.425 1.348 1.274 1.202 1.131 1.062 0.995 0.929 0.865 0.802 0.740 0.679 0.620 13.100 11.599 10.253 9.088 8.084 7.214 6.456 5.792 5.207 4.688 4.225 3.811 3.437 3.099 2.792 2.255 2.158 2.065 1.974 1.887 1.802 1.720 1.640 1.562 1.487 1.414 1.343 1.274 1.206 1.140 1.075 1.012 0.951 0.890 0.831 0.772 13.191 11.710 10.368 9.202 8.196 7.324 6.564 5.898 5.312 4.792 4.330 3.917 3.545 3.209 2.904 2.373 2.277 2.185 2.096 2.009 1.925 1.844 1.766 1.690 1.616 1.544 1.474 1.405 1.339 1.274 1.211 1.149 1.089 1.029 0.971 0.914 99999.999 11.817 10.478 9.312 8.304 7.429 6.667 6.000 5.412 4.892 4.429 4.016 3.646 3.311 3.008 2.482 2.387 2.296 2.208 2.122 2.040 1.960 1.882 1.807 1.734 1.663 1.594 1.527 1.462 1.398 1.336 1.276 1.216 1.158 1.101 1.046 AlOH+2 AlOH(+2) P-T:All Charge = 2. Radius(Å) = 2.75 Alk. = 1.000 Ref: Shock07 3 -1.000 1 1.000 8 1.000 2 5.766 5.000 4.313 3.700 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.766 5.000 4.314 3.700 3.150 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.767 5.001 4.314 3.701 3.150 2.651 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.768 5.002 4.315 3.702 3.151 2.652 2.195 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.770 5.004 4.317 3.704 3.153 2.654 2.197 1.774 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.772 5.007 4.320 3.706 3.156 2.657 2.199 1.776 1.381 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.776 5.011 4.324 3.711 3.160 2.660 2.203 1.780 1.385 1.012 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.782 5.017 4.330 3.716 3.165 2.666 2.209 1.786 1.391 1.018 0.661 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.790 5.025 4.338 3.724 3.173 2.674 2.216 1.794 1.399 1.026 0.669 0.323 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.800 5.036 4.349 3.735 3.184 2.684 2.227 1.804 1.409 1.037 0.681 0.336 0.001 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.814 5.050 4.363 3.749 3.197 2.697 2.240 1.817 1.423 1.051 0.696 0.353 0.019 -0.285 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.831 5.069 4.381 3.767 3.214 2.714 2.256 1.834 1.440 1.069 0.715 0.374 0.043 -0.271 -0.483 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.844 5.083 4.395 3.780 3.228 2.727 2.269 1.847 1.453 1.082 0.730 0.391 0.062 -0.254 -0.538 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.862 5.103 4.415 3.800 3.246 2.745 2.287 1.865 1.471 1.101 0.751 0.414 0.089 -0.225 -0.542 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.881 5.122 4.434 3.819 3.265 2.764 2.305 1.883 1.489 1.120 0.771 0.437 0.116 -0.195 -0.516 1.706 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.898 5.142 4.454 3.837 3.283 2.781 2.323 1.900 1.507 1.139 0.790 0.459 0.142 -0.164 -0.480 0.148 0.810 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.916 5.161 4.473 3.856 3.301 2.799 2.340 1.918 1.525 1.157 0.810 0.480 0.167 -0.134 -0.440 -0.219 0.008 0.425 1.055 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.933 5.179 4.491 3.874 3.319 2.816 2.357 1.935 1.542 1.174 0.828 0.501 0.191 -0.105 -0.401 -0.382 -0.290 -0.112 0.180 0.590 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.950 5.198 4.510 3.892 3.336 2.833 2.374 1.951 1.559 1.192 0.846 0.521 0.213 -0.077 -0.363 -0.471 -0.440 -0.362 -0.222 -0.006 0.283 0.620 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.967 5.216 4.528 3.910 3.353 2.850 2.391 1.968 1.575 1.209 0.864 0.540 0.235 -0.051 -0.328 -0.525 -0.528 -0.501 -0.436 -0.324 -0.160 0.054 0.302 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.984 5.234 4.546 3.927 3.370 2.867 2.407 1.984 1.592 1.225 0.882 0.559 0.256 -0.027 -0.297 -0.558 -0.582 -0.586 -0.563 -0.510 -0.421 -0.293 -0.131 0.058 0.259 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.000 5.252 4.563 3.944 3.387 2.883 2.423 2.000 1.608 1.242 0.898 0.577 0.275 -0.005 -0.268 -0.578 -0.617 -0.640 -0.645 -0.627 -0.584 -0.513 -0.413 -0.287 -0.141 0.018 0.181 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.016 5.269 4.581 3.961 3.404 2.899 2.439 2.016 1.624 1.258 0.915 0.594 0.294 0.015 -0.243 -0.591 -0.640 -0.676 -0.699 -0.705 -0.692 -0.658 -0.602 -0.524 -0.425 -0.309 -0.181 -0.047 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.032 5.286 4.598 3.978 3.420 2.915 2.455 2.031 1.639 1.274 0.931 0.611 0.312 0.034 -0.221 -0.597 -0.654 -0.700 -0.736 -0.758 -0.766 -0.758 -0.732 -0.688 -0.626 -0.548 -0.456 -0.352 -0.242 -0.126 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.047 5.303 4.615 3.995 3.436 2.931 2.470 2.047 1.655 1.289 0.947 0.627 0.328 0.052 -0.202 -0.600 -0.662 -0.716 -0.760 -0.795 -0.818 -0.828 -0.824 -0.806 -0.772 -0.723 -0.661 -0.587 -0.502 -0.410 -0.312 99999.999 99999.999 99999.999 99999.999 99999.999 6.063 5.320 4.632 4.011 3.452 2.947 2.485 2.062 1.670 1.304 0.963 0.643 0.345 0.068 -0.185 -0.599 -0.665 -0.725 -0.777 -0.820 -0.854 -0.878 -0.890 -0.890 -0.878 -0.853 -0.815 -0.766 -0.706 -0.637 -0.560 -0.476 -0.386 99999.999 99999.999 99999.999 6.078 5.337 4.649 4.027 3.468 2.962 2.501 2.077 1.685 1.320 0.978 0.658 0.360 0.084 -0.170 -0.595 -0.666 -0.730 -0.787 -0.838 -0.880 -0.914 -0.938 -0.953 -0.957 -0.950 -0.932 -0.903 -0.864 -0.816 -0.759 -0.695 -0.623 -0.546 99999.999 99999.999 6.093 5.353 4.665 4.044 3.484 2.977 2.516 2.092 1.699 1.334 0.993 0.674 0.375 0.098 -0.156 -0.590 -0.663 -0.731 -0.793 -0.849 -0.898 -0.940 -0.974 -0.999 -1.016 -1.023 -1.020 -1.009 -0.987 -0.957 -0.919 -0.872 -0.818 -0.758 -0.691 -0.617 6.107 5.369 4.681 4.059 3.499 2.992 2.530 2.106 1.714 1.349 1.008 0.688 0.390 0.113 -0.143 -0.584 -0.659 -0.730 -0.796 -0.856 -0.910 -0.958 -0.999 -1.033 -1.060 -1.078 -1.088 -1.090 -1.084 -1.069 -1.046 -1.015 -0.978 -0.933 -0.882 -0.824 6.244 5.522 4.835 4.210 3.645 3.134 2.669 2.243 1.850 1.486 1.145 0.827 0.529 0.249 -0.013 -0.484 -0.570 -0.654 -0.735 -0.813 -0.889 -0.962 -1.032 -1.100 -1.165 -1.228 -1.288 -1.344 -1.398 -1.449 -1.497 -1.542 -1.585 -1.623 -1.659 -1.692 6.365 5.660 4.974 4.347 3.778 3.263 2.795 2.367 1.973 1.608 1.268 0.950 0.652 0.373 0.110 -0.369 -0.458 -0.544 -0.629 -0.712 -0.793 -0.871 -0.948 -1.023 -1.097 -1.168 -1.238 -1.307 -1.374 -1.439 -1.502 -1.565 -1.625 -1.684 -1.742 -1.799 6.474 5.787 5.103 4.473 3.901 3.383 2.911 2.480 2.084 1.719 1.379 1.062 0.765 0.485 0.223 -0.258 -0.347 -0.435 -0.521 -0.605 -0.687 -0.767 -0.846 -0.923 -0.999 -1.074 -1.147 -1.218 -1.289 -1.358 -1.426 -1.493 -1.559 -1.624 -1.688 -1.751 6.573 5.904 5.224 4.592 4.017 3.495 3.020 2.586 2.188 1.821 1.481 1.164 0.867 0.588 0.326 -0.154 -0.244 -0.331 -0.417 -0.502 -0.584 -0.665 -0.744 -0.822 -0.899 -0.974 -1.048 -1.120 -1.192 -1.262 -1.331 -1.400 -1.467 -1.534 -1.599 -1.664 6.665 6.014 5.337 4.704 4.125 3.600 3.122 2.686 2.285 1.917 1.575 1.258 0.961 0.683 0.422 -0.057 -0.147 -0.235 -0.321 -0.405 -0.487 -0.568 -0.648 -0.725 -0.802 -0.877 -0.951 -1.024 -1.096 -1.166 -1.236 -1.304 -1.372 -1.439 -1.505 -1.570 6.750 6.119 5.444 4.810 4.229 3.700 3.219 2.780 2.378 2.007 1.665 1.346 1.050 0.772 0.511 0.032 -0.057 -0.145 -0.230 -0.314 -0.397 -0.478 -0.557 -0.634 -0.711 -0.786 -0.860 -0.932 -1.004 -1.074 -1.144 -1.212 -1.279 -1.346 -1.412 -1.477 6.830 6.218 5.547 4.912 4.328 3.796 3.312 2.870 2.465 2.093 1.749 1.430 1.133 0.855 0.594 0.116 0.027 -0.061 -0.146 -0.230 -0.312 -0.393 -0.472 -0.549 -0.625 -0.700 -0.774 -0.846 -0.917 -0.988 -1.057 -1.125 -1.192 -1.258 -1.324 -1.389 99999.999 6.314 5.646 5.009 4.423 3.889 3.401 2.957 2.549 2.175 1.829 1.509 1.211 0.933 0.672 0.195 0.105 0.018 -0.067 -0.151 -0.233 -0.313 -0.392 -0.469 -0.545 -0.620 -0.693 -0.765 -0.836 -0.906 -0.975 -1.043 -1.110 -1.176 -1.241 -1.306 HAlO2,aq HAlO2(0) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 3.000 Ref: Shock07 3 -3.000 1 1.000 8 2.000 2 18.065 15.602 13.598 11.940 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.065 15.602 13.598 11.940 10.547 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.065 15.602 13.598 11.941 10.548 9.361 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.066 15.603 13.599 11.942 10.549 9.362 8.336 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.067 15.605 13.601 11.943 10.551 9.364 8.338 7.438 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.070 15.607 13.604 11.946 10.553 9.367 8.341 7.441 6.641 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.073 15.611 13.608 11.950 10.558 9.371 8.345 7.446 6.646 5.922 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.078 15.616 13.613 11.956 10.563 9.377 8.352 7.453 6.654 5.931 5.259 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.084 15.624 13.621 11.963 10.571 9.386 8.361 7.463 6.665 5.943 5.274 4.638 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.093 15.634 13.631 11.974 10.582 9.397 8.373 7.476 6.679 5.959 5.294 4.662 4.058 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.104 15.647 13.644 11.987 10.596 9.411 8.388 7.492 6.697 5.980 5.319 4.694 4.095 3.556 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.118 15.663 13.661 12.004 10.613 9.429 8.407 7.513 6.720 6.007 5.351 4.734 4.144 3.589 3.250 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.129 15.675 13.674 12.017 10.627 9.443 8.422 7.529 6.738 6.027 5.375 4.765 4.183 3.627 3.124 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.144 15.692 13.692 12.036 10.645 9.462 8.443 7.551 6.763 6.055 5.408 4.807 4.238 3.690 3.121 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.158 15.709 13.709 12.054 10.664 9.482 8.463 7.573 6.787 6.082 5.440 4.848 4.291 3.758 3.186 8.892 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.172 15.726 13.727 12.071 10.682 9.500 8.482 7.594 6.810 6.108 5.472 4.887 4.342 3.826 3.274 5.241 6.877 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.186 15.742 13.743 12.088 10.699 9.518 8.502 7.615 6.832 6.133 5.502 4.924 4.391 3.891 3.368 4.369 4.992 6.054 7.587 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.199 15.757 13.760 12.105 10.717 9.536 8.520 7.635 6.855 6.158 5.530 4.959 4.437 3.952 3.460 3.982 4.287 4.792 5.559 6.590 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.212 15.773 13.776 12.122 10.733 9.554 8.539 7.655 6.876 6.182 5.558 4.993 4.480 4.010 3.547 3.767 3.930 4.202 4.619 5.207 5.959 6.804 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.225 15.788 13.792 12.138 10.750 9.571 8.557 7.674 6.897 6.206 5.585 5.025 4.520 4.063 3.626 3.637 3.720 3.873 4.115 4.464 4.932 5.509 6.157 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.237 15.802 13.807 12.154 10.766 9.587 8.574 7.693 6.918 6.228 5.611 5.056 4.557 4.111 3.697 3.553 3.587 3.670 3.813 4.027 4.323 4.706 5.165 5.679 6.213 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.249 15.817 13.822 12.169 10.782 9.604 8.591 7.711 6.938 6.250 5.636 5.085 4.592 4.154 3.758 3.499 3.500 3.538 3.618 3.750 3.940 4.194 4.512 4.888 5.307 5.749 6.194 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.260 15.831 13.837 12.184 10.797 9.620 8.608 7.729 6.957 6.272 5.660 5.112 4.624 4.193 3.811 3.464 3.442 3.448 3.487 3.564 3.685 3.853 4.073 4.342 4.657 5.007 5.379 5.763 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.272 15.844 13.852 12.199 10.813 9.635 8.625 7.747 6.976 6.293 5.683 5.138 4.654 4.227 3.856 3.443 3.404 3.388 3.397 3.437 3.509 3.619 3.769 3.960 4.191 4.459 4.756 5.076 5.410 5.753 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.282 15.858 13.866 12.214 10.828 9.651 8.641 7.764 6.995 6.313 5.706 5.163 4.682 4.258 3.893 3.431 3.379 3.346 3.335 3.347 3.385 3.454 3.553 3.687 3.855 4.055 4.286 4.543 4.821 5.116 5.423 99999.999 99999.999 99999.999 99999.999 99999.999 18.293 15.871 13.880 12.228 10.842 9.666 8.657 7.781 7.013 6.333 5.727 5.187 4.707 4.286 3.924 3.426 3.365 3.319 3.291 3.283 3.297 3.334 3.397 3.488 3.607 3.756 3.932 4.134 4.359 4.603 4.865 5.142 5.431 99999.999 99999.999 99999.999 18.303 15.884 13.894 12.242 10.857 9.681 8.672 7.797 7.031 6.352 5.749 5.210 4.732 4.312 3.950 3.427 3.358 3.302 3.262 3.238 3.233 3.247 3.283 3.341 3.424 3.531 3.662 3.818 3.997 4.196 4.414 4.648 4.898 5.162 99999.999 99999.999 18.313 15.897 13.907 12.256 10.871 9.695 8.687 7.814 7.048 6.371 5.769 5.232 4.755 4.335 3.973 3.432 3.356 3.293 3.243 3.207 3.187 3.183 3.198 3.231 3.285 3.360 3.457 3.575 3.714 3.872 4.050 4.246 4.457 4.684 4.926 5.182 18.323 15.909 13.920 12.270 10.885 9.710 8.702 7.829 7.065 6.390 5.789 5.254 4.778 4.358 3.994 3.440 3.359 3.290 3.232 3.186 3.155 3.137 3.135 3.149 3.180 3.230 3.298 3.385 3.492 3.616 3.759 3.919 4.095 4.287 4.494 4.715 18.405 16.019 14.040 12.393 11.011 9.840 8.838 7.972 7.219 6.556 5.969 5.447 4.982 4.568 4.202 3.598 3.497 3.402 3.313 3.230 3.153 3.081 3.016 2.956 2.903 2.855 2.814 2.778 2.749 2.727 2.711 2.701 2.698 2.702 2.713 2.731 18.466 16.110 14.141 12.498 11.119 9.950 8.952 8.093 7.347 6.694 6.118 5.608 5.154 4.750 4.390 3.787 3.683 3.584 3.490 3.401 3.316 3.235 3.158 3.085 3.016 2.951 2.889 2.830 2.775 2.723 2.675 2.629 2.586 2.547 2.510 2.475 18.510 16.185 14.227 12.589 11.213 10.047 9.052 8.197 7.456 6.811 6.244 5.744 5.301 4.906 4.555 3.964 3.861 3.763 3.670 3.581 3.495 3.413 3.335 3.261 3.189 3.120 3.055 2.992 2.931 2.873 2.817 2.763 2.711 2.661 2.612 2.565 18.541 16.248 14.301 12.669 11.295 10.131 9.139 8.287 7.552 6.912 6.353 5.861 5.427 5.041 4.699 4.123 4.022 3.927 3.835 3.748 3.665 3.585 3.508 3.434 3.364 3.296 3.231 3.168 3.108 3.050 2.993 2.939 2.886 2.834 2.784 2.735 18.562 16.302 14.366 12.739 11.368 10.207 9.217 8.368 7.636 7.001 6.448 5.963 5.536 5.159 4.824 4.263 4.166 4.073 3.984 3.899 3.818 3.741 3.666 3.595 3.527 3.461 3.398 3.337 3.279 3.222 3.168 3.115 3.063 3.013 2.965 2.917 18.575 16.347 14.424 12.802 11.434 10.275 9.287 8.440 7.711 7.080 6.532 6.052 5.632 5.262 4.934 4.388 4.293 4.203 4.117 4.035 3.956 3.881 3.809 3.741 3.675 3.611 3.551 3.492 3.436 3.382 3.330 3.279 3.230 3.183 3.136 3.091 18.581 16.387 14.475 12.858 11.493 10.336 9.350 8.506 7.779 7.151 6.607 6.132 5.717 5.353 5.032 4.499 4.407 4.319 4.235 4.156 4.080 4.007 3.938 3.871 3.808 3.747 3.689 3.633 3.579 3.527 3.477 3.429 3.383 3.338 3.294 3.251 99999.999 16.422 14.521 12.909 11.548 10.393 9.408 8.566 7.841 7.216 6.675 6.204 5.794 5.434 5.119 4.597 4.508 4.423 4.341 4.264 4.190 4.120 4.053 3.989 3.927 3.869 3.813 3.759 3.708 3.658 3.611 3.565 3.520 3.478 3.436 3.396 AlO2- AlO2(-1) P-T:All Charge =-1. Radius(Å) = 1.40 Alk. = 4.000 Ref: Shock07 3 -4.000 1 1.000 8 2.000 2 24.989 22.204 19.872 17.897 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 24.989 22.204 19.872 17.897 16.205 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 24.989 22.204 19.872 17.897 16.206 14.741 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 24.990 22.205 19.873 17.898 16.206 14.742 13.463 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 24.991 22.206 19.875 17.900 16.208 14.744 13.464 12.337 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 24.992 22.209 19.877 17.902 16.210 14.746 13.466 12.339 11.339 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 24.995 22.212 19.880 17.905 16.214 14.749 13.470 12.342 11.343 10.451 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 24.998 22.216 19.885 17.910 16.219 14.754 13.474 12.347 11.347 10.456 9.657 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 25.002 22.222 19.892 17.917 16.225 14.761 13.481 12.354 11.354 10.462 9.664 8.951 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 25.008 22.231 19.901 17.926 16.234 14.770 13.490 12.362 11.362 10.471 9.672 8.958 8.343 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 25.015 22.241 19.912 17.938 16.246 14.781 13.501 12.373 11.373 10.482 9.683 8.967 8.345 7.892 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 25.024 22.255 19.927 17.953 16.261 14.796 13.515 12.388 11.387 10.495 9.696 8.981 8.352 7.851 7.787 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 25.031 22.265 19.938 17.964 16.272 14.807 13.526 12.398 11.398 10.506 9.707 8.992 8.360 7.838 7.551 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 25.041 22.279 19.953 17.980 16.287 14.822 13.542 12.414 11.413 10.521 9.723 9.007 8.374 7.835 7.421 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 25.050 22.293 19.969 17.995 16.303 14.837 13.557 12.429 11.428 10.536 9.738 9.023 8.390 7.843 7.379 13.526 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 25.058 22.306 19.983 18.010 16.318 14.852 13.571 12.443 11.443 10.550 9.752 9.039 8.406 7.857 7.374 9.384 11.259 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 25.067 22.319 19.998 18.025 16.332 14.867 13.586 12.457 11.457 10.565 9.767 9.054 8.423 7.873 7.385 8.353 9.078 10.320 12.181 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 25.074 22.332 20.012 18.039 16.347 14.881 13.600 12.471 11.471 10.578 9.781 9.069 8.439 7.890 7.405 7.859 8.224 8.822 9.738 11.005 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 25.082 22.344 20.026 18.053 16.361 14.895 13.613 12.485 11.484 10.592 9.795 9.084 8.455 7.907 7.427 7.562 7.761 8.092 8.595 9.311 10.248 11.352 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 25.089 22.356 20.039 18.067 16.374 14.908 13.627 12.498 11.497 10.605 9.808 9.098 8.469 7.923 7.448 7.362 7.468 7.658 7.956 8.386 8.967 9.697 10.546 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 25.096 22.367 20.052 18.081 16.388 14.921 13.640 12.511 11.510 10.618 9.821 9.111 8.483 7.938 7.468 7.218 7.265 7.371 7.551 7.819 8.190 8.672 9.262 9.939 10.669 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 25.102 22.379 20.065 18.094 16.401 14.934 13.653 12.524 11.523 10.631 9.834 9.123 8.496 7.951 7.484 7.111 7.117 7.167 7.272 7.440 7.682 8.005 8.412 8.900 9.455 10.055 10.679 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 25.108 22.390 20.077 18.107 16.414 14.947 13.665 12.537 11.535 10.643 9.846 9.135 8.508 7.962 7.497 7.028 7.004 7.016 7.069 7.171 7.327 7.544 7.827 8.176 8.588 9.052 9.555 10.083 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 25.114 22.400 20.089 18.119 16.426 14.960 13.678 12.549 11.548 10.655 9.858 9.147 8.518 7.971 7.506 6.962 6.916 6.899 6.916 6.970 7.067 7.212 7.407 7.656 7.959 8.311 8.705 9.134 9.586 10.053 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 25.119 22.410 20.101 18.131 16.439 14.972 13.690 12.561 11.559 10.667 9.869 9.158 8.528 7.979 7.512 6.910 6.846 6.807 6.796 6.816 6.870 6.962 7.095 7.271 7.491 7.755 8.060 8.400 8.770 9.161 9.569 99999.999 99999.999 99999.999 99999.999 99999.999 25.124 22.421 20.113 18.144 16.451 14.984 13.702 12.572 11.571 10.678 9.881 9.169 8.537 7.986 7.515 6.867 6.790 6.734 6.701 6.695 6.716 6.769 6.855 6.977 7.136 7.332 7.564 7.830 8.126 8.448 8.790 9.149 9.520 99999.999 99999.999 99999.999 25.129 22.430 20.124 18.155 16.463 14.995 13.713 12.584 11.583 10.690 9.892 9.179 8.546 7.991 7.516 6.832 6.744 6.674 6.625 6.597 6.594 6.617 6.667 6.748 6.859 7.002 7.177 7.382 7.616 7.876 8.159 8.460 8.777 9.107 99999.999 99999.999 25.134 22.440 20.135 18.167 16.474 15.007 13.725 12.595 11.594 10.701 9.902 9.189 8.554 7.997 7.516 6.804 6.706 6.625 6.562 6.518 6.495 6.494 6.517 6.565 6.639 6.741 6.870 7.026 7.209 7.416 7.645 7.895 8.162 8.443 8.738 9.044 25.138 22.449 20.146 18.178 16.486 15.018 13.736 12.606 11.605 10.712 9.913 9.199 8.562 8.002 7.516 6.780 6.675 6.584 6.510 6.452 6.413 6.394 6.394 6.417 6.462 6.530 6.623 6.739 6.879 7.042 7.226 7.430 7.651 7.888 8.139 8.403 25.167 22.529 20.242 18.280 16.588 15.120 13.837 12.706 11.704 10.811 10.010 9.291 8.645 8.066 7.549 6.692 6.547 6.411 6.284 6.166 6.056 5.954 5.862 5.778 5.702 5.636 5.578 5.528 5.488 5.456 5.433 5.419 5.413 5.415 5.426 5.445 25.177 22.589 20.321 18.365 16.675 15.206 13.922 12.791 11.788 10.894 10.093 9.373 8.723 8.137 7.608 6.706 6.549 6.398 6.255 6.118 5.987 5.863 5.745 5.632 5.526 5.425 5.330 5.240 5.156 5.076 5.002 4.932 4.867 4.806 4.750 4.698 25.170 22.635 20.385 18.436 16.748 15.280 13.995 12.863 11.860 10.966 10.165 9.444 8.793 8.204 7.670 6.749 6.586 6.429 6.278 6.133 5.994 5.860 5.732 5.609 5.490 5.377 5.267 5.162 5.062 4.965 4.872 4.783 4.697 4.614 4.535 4.459 25.152 22.669 20.438 18.497 16.812 15.344 14.059 12.926 11.923 11.029 10.228 9.507 8.855 8.265 7.729 6.799 6.633 6.473 6.318 6.170 6.027 5.888 5.755 5.627 5.503 5.383 5.268 5.156 5.048 4.944 4.843 4.745 4.650 4.559 4.470 4.383 25.123 22.694 20.483 18.549 16.868 15.401 14.115 12.982 11.978 11.084 10.283 9.562 8.911 8.320 7.784 6.849 6.681 6.520 6.364 6.213 6.068 5.928 5.792 5.661 5.534 5.411 5.292 5.177 5.066 4.958 4.853 4.751 4.653 4.557 4.463 4.372 25.087 22.712 20.520 18.595 16.917 15.451 14.166 13.032 12.028 11.133 10.331 9.611 8.960 8.370 7.833 6.896 6.728 6.566 6.409 6.258 6.111 5.970 5.833 5.700 5.572 5.448 5.327 5.210 5.097 4.987 4.880 4.777 4.676 4.578 4.482 4.389 25.043 22.723 20.551 18.635 16.960 15.497 14.211 13.078 12.073 11.177 10.376 9.655 9.004 8.414 7.878 6.941 6.772 6.610 6.452 6.300 6.153 6.011 5.874 5.740 5.611 5.486 5.365 5.247 5.133 5.022 4.914 4.809 4.708 4.608 4.512 4.417 99999.999 22.729 20.577 18.670 17.000 15.537 14.253 13.119 12.113 11.217 10.416 9.695 9.044 8.454 7.918 6.981 6.813 6.650 6.493 6.341 6.193 6.051 5.913 5.779 5.650 5.524 5.403 5.285 5.170 5.058 4.950 4.845 4.742 4.642 4.545 4.451 AsO2- AsO2- P-T:All Charge =-1. Radius(Å) = 1.81 Alk. = 0.000 Ref: Shock07 2 -1.000 2 1.000 25 -0.075 -0.036 0.079 0.229 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.075 -0.036 0.079 0.229 0.400 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.076 -0.036 0.078 0.229 0.399 0.581 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.076 -0.037 0.077 0.228 0.398 0.580 0.770 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.078 -0.039 0.076 0.226 0.397 0.579 0.769 0.964 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.081 -0.042 0.073 0.224 0.394 0.577 0.766 0.962 1.162 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.085 -0.046 0.069 0.220 0.391 0.573 0.763 0.958 1.158 1.364 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.090 -0.051 0.064 0.215 0.386 0.568 0.758 0.954 1.154 1.359 1.571 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.098 -0.059 0.056 0.208 0.379 0.561 0.752 0.947 1.147 1.352 1.563 1.785 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.108 -0.070 0.046 0.198 0.369 0.552 0.743 0.939 1.138 1.343 1.553 1.774 2.009 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.121 -0.083 0.033 0.185 0.357 0.541 0.731 0.927 1.127 1.331 1.541 1.759 1.992 2.247 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.138 -0.100 0.016 0.169 0.342 0.526 0.717 0.913 1.113 1.316 1.525 1.741 1.969 2.218 2.510 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.151 -0.114 0.003 0.157 0.330 0.514 0.706 0.902 1.102 1.305 1.513 1.728 1.953 2.196 2.482 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.169 -0.133 -0.015 0.139 0.313 0.498 0.690 0.886 1.086 1.289 1.496 1.709 1.930 2.166 2.440 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.187 -0.151 -0.033 0.122 0.296 0.482 0.674 0.871 1.071 1.274 1.480 1.691 1.909 2.139 2.401 2.625 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.205 -0.169 -0.051 0.104 0.280 0.466 0.659 0.856 1.056 1.259 1.464 1.673 1.888 2.112 2.363 2.652 2.715 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.223 -0.188 -0.069 0.088 0.263 0.450 0.644 0.841 1.041 1.244 1.448 1.656 1.868 2.088 2.328 2.649 2.720 2.793 2.893 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.240 -0.205 -0.086 0.071 0.247 0.435 0.629 0.827 1.027 1.229 1.433 1.640 1.849 2.065 2.296 2.636 2.711 2.786 2.864 2.958 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.257 -0.223 -0.103 0.054 0.232 0.420 0.614 0.812 1.013 1.215 1.418 1.624 1.831 2.043 2.267 2.620 2.697 2.774 2.851 2.932 3.023 3.133 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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-6.161 -5.937 -5.730 -5.536 -5.356 -5.031 -4.972 -4.914 -4.857 -4.803 -4.749 -4.698 -4.647 -4.599 -4.551 -4.505 -4.461 -4.417 -4.375 -4.335 -4.295 -4.257 -4.220 -4.183 -4.149 -4.115 -9.636 -9.200 -8.749 -8.322 -7.927 -7.564 -7.230 -6.922 -6.638 -6.375 -6.131 -5.903 -5.691 -5.493 -5.308 -4.972 -4.910 -4.850 -4.791 -4.733 -4.677 -4.623 -4.570 -4.518 -4.468 -4.419 -4.371 -4.325 -4.279 -4.235 -4.192 -4.151 -4.110 -4.071 -4.032 -3.995 -9.612 -9.184 -8.735 -8.309 -7.913 -7.548 -7.212 -6.903 -6.616 -6.350 -6.103 -5.872 -5.657 -5.455 -5.265 -4.920 -4.856 -4.793 -4.732 -4.673 -4.615 -4.558 -4.503 -4.449 -4.396 -4.345 -4.295 -4.246 -4.198 -4.152 -4.106 -4.062 -4.019 -3.977 -3.936 -3.896 99999.999 -9.167 -8.722 -8.295 -7.899 -7.533 -7.196 -6.884 -6.595 -6.327 -6.077 -5.843 -5.624 -5.419 -5.226 -4.873 -4.808 -4.743 -4.681 -4.619 -4.560 -4.501 -4.444 -4.388 -4.334 -4.280 -4.228 -4.177 -4.128 -4.079 -4.032 -3.986 -3.940 -3.896 -3.853 -3.811 H3AsO3,aq H3AsO3(0) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 2 1.000 1 1.000 25 -9.744 -9.251 -8.841 -8.494 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -9.744 -9.251 -8.841 -8.494 -8.199 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -9.744 -9.251 -8.841 -8.494 -8.199 -7.947 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -9.742 -9.249 -8.839 -8.492 -8.196 -7.942 -7.726 -7.542 -7.388 -7.265 -7.172 -7.118 -7.117 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -9.741 -9.248 -8.838 -8.490 -8.194 -7.941 -7.724 -7.539 -7.384 -7.259 -7.164 -7.105 -7.095 -7.173 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -9.740 -9.247 -8.836 -8.489 -8.192 -7.938 -7.721 -7.535 -7.379 -7.252 -7.154 -7.091 -7.071 -7.122 -7.368 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -9.739 -9.246 -8.836 -8.488 -8.191 -7.937 -7.718 -7.532 -7.376 -7.247 -7.147 -7.080 -7.053 -7.089 -7.265 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -9.738 -9.245 -8.834 -8.486 -8.189 -7.934 -7.715 -7.528 -7.370 -7.240 -7.137 -7.065 -7.030 -7.048 -7.168 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -9.737 -9.244 -8.833 -8.485 -8.187 -7.932 -7.712 -7.524 -7.365 -7.233 -7.128 -7.052 -7.010 -7.014 -7.098 -8.523 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -9.736 -9.243 -8.832 -8.483 -8.185 -7.929 -7.709 -7.521 -7.360 -7.226 -7.119 -7.039 -6.991 -6.984 -7.042 -7.584 -8.056 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -9.735 -9.242 -8.831 -8.482 -8.184 -7.927 -7.706 -7.517 -7.355 -7.220 -7.111 -7.027 -6.974 -6.957 -6.995 -7.323 -7.535 -7.872 -8.384 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -9.734 -9.241 -8.829 -8.480 -8.182 -7.925 -7.704 -7.513 -7.351 -7.214 -7.103 -7.016 -6.958 -6.933 -6.955 -7.179 -7.308 -7.494 -7.761 -8.128 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -9.733 -9.240 -8.828 -8.479 -8.180 -7.923 -7.701 -7.510 -7.346 -7.208 -7.095 -7.006 -6.943 -6.911 -6.920 -7.081 -7.171 -7.293 -7.459 -7.681 -7.968 -8.318 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -9.732 -9.239 -8.827 -8.478 -8.178 -7.921 -7.698 -7.507 -7.342 -7.203 -7.088 -6.996 -6.929 -6.891 -6.889 -7.007 -7.073 -7.161 -7.276 -7.426 -7.617 -7.853 -8.131 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -9.731 -9.238 -8.826 -8.476 -8.177 -7.919 -7.696 -7.503 -7.338 -7.198 -7.081 -6.987 -6.917 -6.873 -6.862 -6.948 -6.998 -7.064 -7.150 -7.258 -7.395 -7.562 -7.762 -7.992 -8.247 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -9.730 -9.237 -8.825 -8.475 -8.175 -7.917 -7.693 -7.500 -7.334 -7.192 -7.074 -6.978 -6.905 -6.856 -6.838 -6.898 -6.937 -6.989 -7.055 -7.137 -7.240 -7.364 -7.513 -7.686 -7.881 -8.094 -8.320 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -9.729 -9.236 -8.824 -8.474 -8.174 -7.915 -7.691 -7.497 -7.330 -7.187 -7.067 -6.969 -6.894 -6.841 -6.815 -6.856 -6.886 -6.927 -6.979 -7.044 -7.123 -7.219 -7.334 -7.467 -7.619 -7.788 -7.971 -8.162 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -9.728 -9.235 -8.823 -8.472 -8.172 -7.913 -7.688 -7.494 -7.326 -7.183 -7.061 -6.961 -6.883 -6.827 -6.795 -6.818 -6.842 -6.875 -6.916 -6.968 -7.031 -7.108 -7.198 -7.304 -7.424 -7.560 -7.707 -7.866 -8.031 -8.200 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -9.727 -9.234 -8.822 -8.471 -8.170 -7.911 -7.686 -7.491 -7.322 -7.178 -7.055 -6.954 -6.873 -6.814 -6.777 -6.785 -6.804 -6.830 -6.863 -6.905 -6.956 -7.018 -7.091 -7.176 -7.274 -7.383 -7.504 -7.635 -7.774 -7.918 -8.066 99999.999 99999.999 99999.999 99999.999 99999.999 -9.726 -9.233 -8.821 -8.470 -8.169 -7.909 -7.684 -7.488 -7.319 -7.173 -7.050 -6.947 -6.864 -6.801 -6.761 -6.756 -6.770 -6.790 -6.817 -6.851 -6.893 -6.944 -7.004 -7.073 -7.153 -7.244 -7.344 -7.453 -7.569 -7.692 -7.819 -7.949 -8.078 99999.999 99999.999 99999.999 -9.725 -9.233 -8.820 -8.469 -8.168 -7.907 -7.681 -7.485 -7.315 -7.169 -7.044 -6.940 -6.855 -6.790 -6.746 -6.729 -6.739 -6.755 -6.776 -6.804 -6.838 -6.880 -6.930 -6.988 -7.055 -7.130 -7.213 -7.305 -7.403 -7.508 -7.618 -7.731 -7.845 -7.960 99999.999 99999.999 -9.725 -9.232 -8.819 -8.468 -8.166 -7.905 -7.679 -7.483 -7.312 -7.165 -7.039 -6.933 -6.846 -6.779 -6.731 -6.704 -6.711 -6.723 -6.740 -6.762 -6.791 -6.825 -6.867 -6.916 -6.971 -7.035 -7.105 -7.183 -7.267 -7.356 -7.451 -7.549 -7.650 -7.751 -7.853 -7.954 -9.724 -9.231 -8.818 -8.467 -8.165 -7.904 -7.677 -7.480 -7.309 -7.160 -7.034 -6.926 -6.838 -6.768 -6.718 -6.681 -6.685 -6.694 -6.707 -6.725 -6.748 -6.777 -6.812 -6.853 -6.900 -6.954 -7.014 -7.080 -7.152 -7.229 -7.311 -7.396 -7.485 -7.575 -7.666 -7.757 -9.717 -9.224 -8.809 -8.456 -8.152 -7.888 -7.658 -7.456 -7.279 -7.124 -6.989 -6.871 -6.770 -6.685 -6.614 -6.517 -6.505 -6.495 -6.487 -6.482 -6.479 -6.479 -6.482 -6.486 -6.494 -6.504 -6.516 -6.532 -6.549 -6.569 -6.591 -6.615 -6.642 -6.670 -6.700 -6.732 -9.712 -9.218 -8.802 -8.447 -8.141 -7.875 -7.642 -7.436 -7.255 -7.095 -6.954 -6.829 -6.720 -6.624 -6.542 -6.413 -6.393 -6.375 -6.358 -6.343 -6.330 -6.319 -6.309 -6.301 -6.295 -6.290 -6.287 -6.286 -6.286 -6.288 -6.291 -6.296 -6.302 -6.309 -6.318 -6.327 -9.709 -9.214 -8.797 -8.440 -8.132 -7.864 -7.628 -7.420 -7.235 -7.071 -6.925 -6.796 -6.680 -6.577 -6.487 -6.338 -6.313 -6.290 -6.268 -6.247 -6.228 -6.211 -6.195 -6.180 -6.166 -6.154 -6.143 -6.134 -6.125 -6.118 -6.112 -6.107 -6.104 -6.101 -6.099 -6.098 -9.707 -9.210 -8.792 -8.434 -8.124 -7.854 -7.616 -7.406 -7.218 -7.051 -6.902 -6.767 -6.647 -6.539 -6.442 -6.279 -6.251 -6.224 -6.199 -6.175 -6.152 -6.130 -6.110 -6.091 -6.073 -6.056 -6.040 -6.026 -6.012 -6.000 -5.988 -5.978 -5.968 -5.960 -5.952 -5.945 -9.706 -9.208 -8.788 -8.429 -8.118 -7.846 -7.606 -7.393 -7.204 -7.034 -6.881 -6.743 -6.619 -6.507 -6.406 -6.232 -6.201 -6.172 -6.144 -6.117 -6.091 -6.067 -6.044 -6.021 -6.000 -5.980 -5.961 -5.943 -5.926 -5.910 -5.895 -5.881 -5.867 -5.855 -5.843 -5.832 -9.706 -9.206 -8.785 -8.424 -8.112 -7.838 -7.597 -7.383 -7.191 -7.019 -6.863 -6.723 -6.595 -6.480 -6.375 -6.192 -6.160 -6.128 -6.098 -6.069 -6.042 -6.015 -5.990 -5.965 -5.942 -5.919 -5.898 -5.877 -5.858 -5.839 -5.821 -5.804 -5.788 -5.773 -5.758 -5.744 -9.706 -9.204 -8.782 -8.421 -8.107 -7.832 -7.589 -7.373 -7.179 -7.005 -6.848 -6.705 -6.575 -6.456 -6.348 -6.158 -6.124 -6.091 -6.060 -6.029 -6.000 -5.972 -5.944 -5.918 -5.893 -5.868 -5.845 -5.823 -5.801 -5.780 -5.761 -5.742 -5.723 -5.706 -5.690 -5.674 99999.999 -9.203 -8.780 -8.418 -8.103 -7.826 -7.582 -7.364 -7.169 -6.993 -6.834 -6.689 -6.556 -6.435 -6.324 -6.129 -6.094 -6.060 -6.027 -5.995 -5.964 -5.934 -5.906 -5.878 -5.851 -5.825 -5.801 -5.777 -5.754 -5.731 -5.710 -5.689 -5.670 -5.651 -5.633 -5.615 H3AsO4,aq H3AsO4 P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 4 1.250 1 1.000 25 0.250 4 -0.250 6 2.236 1.749 1.351 1.019 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.236 1.749 1.351 1.019 0.738 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.236 1.749 1.351 1.019 0.738 0.494 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.236 1.749 1.351 1.019 0.738 0.494 0.277 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.236 1.749 1.351 1.019 0.738 0.494 0.277 0.077 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.236 1.749 1.351 1.019 0.738 0.495 0.278 0.078 -0.112 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.237 1.749 1.351 1.019 0.739 0.495 0.279 0.080 -0.111 -0.301 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.237 1.749 1.351 1.020 0.739 0.496 0.280 0.081 -0.108 -0.298 -0.500 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.237 1.749 1.351 1.020 0.740 0.497 0.281 0.084 -0.104 -0.292 -0.492 -0.724 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.238 1.749 1.351 1.020 0.740 0.498 0.283 0.087 -0.100 -0.286 -0.482 -0.707 -0.992 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.238 1.749 1.351 1.021 0.741 0.500 0.286 0.091 -0.094 -0.277 -0.469 -0.686 -0.956 -1.350 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.239 1.749 1.351 1.021 0.742 0.502 0.289 0.096 -0.087 -0.267 -0.453 -0.661 -0.913 -1.262 -1.928 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.239 1.749 1.351 1.021 0.743 0.503 0.292 0.099 -0.081 -0.259 -0.442 -0.643 -0.884 -1.205 -1.747 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.240 1.749 1.351 1.022 0.744 0.505 0.295 0.104 -0.074 -0.248 -0.426 -0.619 -0.845 -1.135 -1.579 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.241 1.749 1.351 1.022 0.745 0.507 0.298 0.109 -0.067 -0.238 -0.411 -0.597 -0.810 -1.076 -1.457 -4.314 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.241 1.749 1.351 1.022 0.746 0.509 0.301 0.114 -0.060 -0.228 -0.398 -0.577 -0.779 -1.024 -1.359 -2.697 -3.583 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.242 1.749 1.350 1.022 0.747 0.511 0.304 0.118 -0.054 -0.219 -0.385 -0.558 -0.750 -0.978 -1.278 -2.245 -2.684 -3.335 -4.286 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.242 1.748 1.350 1.022 0.748 0.513 0.307 0.122 -0.048 -0.211 -0.372 -0.540 -0.724 -0.937 -1.209 -1.996 -2.293 -2.684 -3.211 -3.911 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.242 1.748 1.350 1.023 0.748 0.514 0.310 0.126 -0.042 -0.202 -0.361 -0.523 -0.699 -0.900 -1.149 -1.827 -2.054 -2.335 -2.689 -3.138 -3.696 -4.361 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.243 1.747 1.349 1.023 0.749 0.515 0.312 0.130 -0.037 -0.194 -0.349 -0.508 -0.677 -0.867 -1.096 -1.699 -1.885 -2.107 -2.373 -2.697 -3.089 -3.557 -4.097 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.243 1.747 1.349 1.022 0.749 0.517 0.314 0.134 -0.031 -0.187 -0.339 -0.493 -0.656 -0.836 -1.049 -1.596 -1.756 -1.940 -2.154 -2.407 -2.705 -3.054 -3.458 -3.912 -4.406 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.243 1.746 1.348 1.022 0.750 0.518 0.317 0.137 -0.026 -0.180 -0.329 -0.479 -0.636 -0.808 -1.007 -1.511 -1.651 -1.809 -1.990 -2.197 -2.436 -2.712 -3.027 -3.382 -3.774 -4.195 -4.635 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.243 1.746 1.348 1.022 0.750 0.519 0.319 0.141 -0.021 -0.173 -0.320 -0.466 -0.618 -0.783 -0.970 -1.438 -1.563 -1.702 -1.858 -2.035 -2.235 -2.462 -2.718 -3.004 -3.321 -3.665 -4.031 -4.411 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.243 1.745 1.347 1.022 0.751 0.520 0.321 0.144 -0.017 -0.166 -0.311 -0.454 -0.601 -0.759 -0.936 -1.374 -1.487 -1.612 -1.750 -1.904 -2.076 -2.268 -2.483 -2.721 -2.984 -3.270 -3.576 -3.898 -4.231 -4.568 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.243 1.744 1.347 1.022 0.751 0.521 0.323 0.147 -0.012 -0.160 -0.302 -0.442 -0.586 -0.738 -0.905 -1.318 -1.421 -1.535 -1.659 -1.795 -1.946 -2.113 -2.297 -2.501 -2.723 -2.965 -3.224 -3.499 -3.786 -4.081 -4.379 99999.999 99999.999 99999.999 99999.999 99999.999 2.243 1.744 1.346 1.021 0.751 0.522 0.324 0.150 -0.008 -0.154 -0.294 -0.431 -0.571 -0.718 -0.878 -1.267 -1.363 -1.466 -1.579 -1.702 -1.837 -1.984 -2.146 -2.322 -2.515 -2.723 -2.946 -3.183 -3.432 -3.690 -3.953 -4.218 -4.483 99999.999 99999.999 99999.999 2.243 1.743 1.345 1.021 0.751 0.523 0.326 0.153 -0.004 -0.148 -0.286 -0.421 -0.557 -0.699 -0.852 -1.221 -1.310 -1.406 -1.509 -1.621 -1.743 -1.875 -2.019 -2.175 -2.343 -2.525 -2.720 -2.927 -3.145 -3.371 -3.604 -3.841 -4.079 -4.316 99999.999 99999.999 2.243 1.742 1.344 1.020 0.751 0.524 0.328 0.155 0.000 -0.143 -0.278 -0.410 -0.543 -0.681 -0.829 -1.179 -1.262 -1.351 -1.447 -1.550 -1.661 -1.780 -1.910 -2.049 -2.199 -2.361 -2.533 -2.716 -2.908 -3.108 -3.315 -3.527 -3.742 -3.957 -4.170 -4.380 2.243 1.741 1.344 1.020 0.751 0.524 0.329 0.158 0.004 -0.137 -0.271 -0.401 -0.531 -0.665 -0.807 -1.141 -1.219 -1.302 -1.391 -1.486 -1.588 -1.697 -1.815 -1.941 -2.076 -2.221 -2.375 -2.537 -2.709 -2.888 -3.073 -3.263 -3.457 -3.652 -3.847 -4.040 2.238 1.731 1.333 1.013 0.749 0.528 0.340 0.178 0.035 -0.094 -0.212 -0.323 -0.429 -0.535 -0.641 -0.867 -0.916 -0.967 -1.019 -1.073 -1.129 -1.188 -1.249 -1.312 -1.378 -1.446 -1.517 -1.591 -1.668 -1.747 -1.828 -1.912 -1.999 -2.087 -2.177 -2.268 2.229 1.717 1.320 1.002 0.743 0.527 0.345 0.190 0.055 -0.064 -0.170 -0.267 -0.358 -0.445 -0.530 -0.700 -0.735 -0.770 -0.806 -0.843 -0.881 -0.920 -0.959 -1.000 -1.041 -1.084 -1.128 -1.173 -1.219 -1.266 -1.314 -1.364 -1.414 -1.466 -1.518 -1.571 2.217 1.700 1.304 0.989 0.733 0.522 0.345 0.196 0.068 -0.042 -0.140 -0.227 -0.306 -0.380 -0.450 -0.583 -0.609 -0.636 -0.662 -0.689 -0.716 -0.744 -0.772 -0.800 -0.829 -0.858 -0.888 -0.918 -0.949 -0.980 -1.012 -1.045 -1.078 -1.112 -1.146 -1.181 2.202 1.681 1.286 0.973 0.721 0.513 0.342 0.198 0.076 -0.028 -0.118 -0.197 -0.267 -0.331 -0.389 -0.496 -0.516 -0.536 -0.556 -0.576 -0.597 -0.617 -0.637 -0.657 -0.678 -0.699 -0.720 -0.741 -0.763 -0.785 -0.807 -0.829 -0.852 -0.875 -0.899 -0.923 2.186 1.660 1.265 0.955 0.706 0.503 0.335 0.196 0.079 -0.019 -0.103 -0.175 -0.237 -0.292 -0.342 -0.428 -0.444 -0.459 -0.475 -0.490 -0.505 -0.520 -0.535 -0.550 -0.564 -0.579 -0.594 -0.609 -0.625 -0.640 -0.656 -0.671 -0.687 -0.703 -0.720 -0.736 2.168 1.638 1.244 0.936 0.690 0.490 0.326 0.191 0.079 -0.014 -0.092 -0.158 -0.215 -0.263 -0.305 -0.374 -0.387 -0.399 -0.410 -0.422 -0.433 -0.443 -0.454 -0.465 -0.475 -0.486 -0.496 -0.507 -0.517 -0.528 -0.539 -0.550 -0.560 -0.572 -0.583 -0.594 2.149 1.615 1.221 0.915 0.672 0.475 0.315 0.184 0.076 -0.013 -0.086 -0.147 -0.198 -0.240 -0.275 -0.331 -0.341 -0.350 -0.358 -0.366 -0.374 -0.382 -0.389 -0.397 -0.404 -0.411 -0.418 -0.425 -0.432 -0.439 -0.446 -0.453 -0.460 -0.467 -0.475 -0.482 99999.999 1.591 1.197 0.892 0.652 0.459 0.303 0.175 0.071 -0.014 -0.083 -0.139 -0.185 -0.222 -0.252 -0.297 -0.303 -0.310 -0.316 -0.322 -0.327 -0.332 -0.337 -0.341 -0.345 -0.350 -0.354 -0.358 -0.362 -0.366 -0.370 -0.374 -0.378 -0.383 -0.387 -0.392 H3AsO4,aq H3AsO4 P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 3 1.000 1 1.000 25 0.500 31 -35.789 -32.830 -30.259 -28.009 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -35.789 -32.830 -30.259 -28.009 -26.024 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -35.789 -32.830 -30.260 -28.010 -26.025 -24.260 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -35.790 -32.831 -30.260 -28.010 -26.025 -24.261 -22.683 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -35.791 -32.832 -30.261 -28.011 -26.026 -24.262 -22.684 -21.267 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -35.793 -32.834 -30.263 -28.013 -26.028 -24.263 -22.685 -21.268 -19.990 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -35.796 -32.837 -30.266 -28.016 -26.030 -24.265 -22.687 -21.269 -19.991 -18.837 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -35.800 -32.841 -30.270 -28.019 -26.033 -24.268 -22.689 -21.271 -19.992 -18.838 -17.800 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -35.806 -32.847 -30.275 -28.024 -26.038 -24.272 -22.693 -21.274 -19.994 -18.838 -17.798 -16.872 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -35.813 -32.855 -30.283 -28.031 -26.044 -24.277 -22.697 -21.277 -19.996 -18.839 -17.797 -16.866 -16.056 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -35.824 -32.865 -30.292 -28.040 -26.052 -24.285 -22.703 -21.282 -19.999 -18.840 -17.795 -16.859 -16.038 -15.371 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -35.837 -32.878 -30.305 -28.051 -26.062 -24.294 -22.711 -21.288 -20.004 -18.842 -17.793 -16.851 -16.019 -15.321 -14.895 99999.999 99999.999 99999.999 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Radius(Å) = 1.81 Alk. = 0.000 Ref: Shock07 4 0.250 1 -0.250 6 1.000 25 0.250 4 4.414 4.014 3.728 3.520 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.414 4.014 3.728 3.520 3.371 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.414 4.014 3.728 3.520 3.371 3.266 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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3.265 3.165 3.100 3.061 3.044 3.044 3.057 3.081 3.115 3.155 3.201 3.295 3.314 3.332 3.349 3.364 3.379 3.392 3.405 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.290 3.885 3.601 3.399 3.255 3.156 3.091 3.053 3.036 3.036 3.050 3.075 3.108 3.149 3.195 3.292 3.312 3.331 3.350 3.368 3.385 3.402 3.417 3.433 3.449 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.281 3.874 3.591 3.389 3.246 3.147 3.083 3.045 3.028 3.029 3.043 3.068 3.102 3.143 3.189 3.289 3.309 3.330 3.350 3.370 3.389 3.407 3.425 3.442 3.460 3.477 3.496 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.271 3.864 3.581 3.379 3.237 3.138 3.074 3.037 3.021 3.021 3.036 3.061 3.095 3.136 3.183 3.285 3.306 3.327 3.348 3.369 3.390 3.410 3.429 3.448 3.467 3.486 3.505 3.525 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.261 3.853 3.570 3.369 3.227 3.130 3.066 3.029 3.013 3.014 3.029 3.054 3.089 3.130 3.177 3.281 3.302 3.324 3.346 3.367 3.389 3.410 3.431 3.452 3.472 3.492 3.512 3.532 3.553 3.574 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.251 3.843 3.560 3.360 3.218 3.121 3.058 3.021 3.005 3.007 3.022 3.048 3.083 3.124 3.171 3.276 3.298 3.321 3.343 3.365 3.387 3.409 3.431 3.453 3.474 3.496 3.517 3.538 3.559 3.581 3.603 99999.999 99999.999 99999.999 99999.999 99999.999 4.241 3.833 3.550 3.350 3.209 3.112 3.049 3.013 2.998 3.000 3.015 3.041 3.076 3.118 3.166 3.272 3.294 3.317 3.340 3.362 3.385 3.408 3.431 3.453 3.475 3.498 3.520 3.542 3.564 3.586 3.608 3.631 3.654 99999.999 99999.999 99999.999 4.231 3.822 3.540 3.340 3.200 3.103 3.041 3.005 2.990 2.992 3.008 3.035 3.070 3.112 3.160 3.267 3.290 3.313 3.336 3.359 3.382 3.406 3.429 3.452 3.475 3.498 3.521 3.544 3.567 3.589 3.612 3.635 3.659 3.682 99999.999 99999.999 4.222 3.812 3.530 3.331 3.190 3.095 3.033 2.997 2.983 2.985 3.001 3.028 3.064 3.106 3.154 3.263 3.285 3.309 3.332 3.356 3.379 3.403 3.427 3.451 3.474 3.498 3.521 3.545 3.568 3.592 3.615 3.639 3.663 3.687 3.711 3.735 4.212 3.802 3.520 3.321 3.181 3.086 3.024 2.989 2.975 2.978 2.994 3.021 3.057 3.100 3.149 3.258 3.281 3.304 3.328 3.352 3.376 3.400 3.424 3.448 3.473 3.497 3.521 3.545 3.569 3.593 3.617 3.641 3.665 3.690 3.714 3.739 4.118 3.702 3.422 3.227 3.092 3.000 2.943 2.912 2.901 2.907 2.927 2.957 2.996 3.041 3.093 3.208 3.232 3.257 3.283 3.309 3.334 3.361 3.387 3.414 3.441 3.468 3.495 3.522 3.549 3.576 3.604 3.631 3.659 3.686 3.714 3.741 4.027 3.606 3.327 3.136 3.004 2.917 2.864 2.837 2.830 2.839 2.861 2.894 2.935 2.983 3.037 3.157 3.183 3.209 3.235 3.262 3.289 3.316 3.344 3.371 3.399 3.428 3.456 3.484 3.513 3.542 3.570 3.599 3.628 3.657 3.686 3.715 3.938 3.511 3.234 3.046 2.919 2.836 2.787 2.763 2.759 2.772 2.797 2.832 2.876 2.927 2.983 3.107 3.133 3.160 3.187 3.215 3.243 3.271 3.299 3.328 3.356 3.385 3.414 3.444 3.473 3.503 3.532 3.562 3.592 3.621 3.651 3.681 3.852 3.419 3.143 2.959 2.836 2.757 2.711 2.691 2.690 2.706 2.734 2.772 2.818 2.871 2.929 3.057 3.084 3.112 3.140 3.168 3.196 3.225 3.254 3.284 3.313 3.343 3.372 3.402 3.432 3.463 3.493 3.523 3.554 3.584 3.614 3.645 3.767 3.328 3.054 2.873 2.753 2.678 2.636 2.619 2.622 2.641 2.672 2.712 2.761 2.816 2.876 3.008 3.036 3.064 3.093 3.122 3.151 3.180 3.210 3.240 3.270 3.300 3.330 3.361 3.392 3.422 3.453 3.484 3.515 3.546 3.577 3.608 3.684 3.239 2.966 2.788 2.672 2.601 2.562 2.549 2.555 2.577 2.610 2.654 2.704 2.762 2.824 2.960 2.988 3.017 3.046 3.076 3.105 3.136 3.166 3.196 3.227 3.258 3.289 3.320 3.351 3.382 3.413 3.445 3.476 3.508 3.539 3.571 3.602 3.151 2.879 2.704 2.592 2.524 2.490 2.480 2.489 2.513 2.550 2.595 2.649 2.708 2.772 2.911 2.941 2.970 3.000 3.030 3.061 3.091 3.122 3.153 3.184 3.216 3.247 3.279 3.310 3.342 3.374 3.406 3.438 3.470 3.502 3.534 99999.999 3.063 2.792 2.621 2.512 2.449 2.418 2.411 2.423 2.451 2.490 2.538 2.593 2.655 2.721 2.864 2.894 2.924 2.954 2.985 3.016 3.047 3.079 3.110 3.142 3.174 3.206 3.238 3.270 3.302 3.335 3.367 3.399 3.432 3.464 3.497 H2AsO4- H2AsO4(-) P-T:All Charge =-1. Radius(Å) = 1.81 Alk. = 0.000 Ref: Shock07 2 0.500 31 1.000 25 -33.610 -30.565 -27.882 -25.508 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -33.610 -30.565 -27.882 -25.508 -23.391 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -33.611 -30.566 -27.883 -25.509 -23.391 -21.488 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -33.655 -30.609 -27.924 -25.549 -23.430 -21.525 -19.800 -18.225 -16.779 -15.440 -14.190 -13.013 -11.888 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -33.673 -30.627 -27.942 -25.565 -23.446 -21.540 -19.815 -18.240 -16.793 -15.455 -14.206 -13.032 -11.911 -10.814 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -33.696 -30.650 -27.964 -25.586 -23.466 -21.560 -19.834 -18.259 -16.812 -15.474 -14.227 -13.055 -11.940 -10.858 -9.730 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -33.714 -30.668 -27.981 -25.602 -23.481 -21.575 -19.848 -18.273 -16.827 -15.489 -14.243 -13.072 -11.961 -10.888 -9.797 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -33.740 -30.693 -28.005 -25.626 -23.504 -21.597 -19.869 -18.294 -16.847 -15.510 -14.265 -13.097 -11.990 -10.927 -9.868 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -33.765 -30.718 -28.029 -25.649 -23.526 -21.618 -19.890 -18.314 -16.867 -15.530 -14.286 -13.120 -12.018 -10.962 -9.924 -7.436 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -33.791 -30.743 -28.053 -25.672 -23.548 -21.639 -19.911 -18.335 -16.888 -15.551 -14.307 -13.143 -12.044 -10.996 -9.972 -7.922 -7.348 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -33.816 -30.768 -28.077 -25.695 -23.570 -21.660 -19.931 -18.355 -16.907 -15.571 -14.328 -13.166 -12.070 -11.026 -10.015 -8.067 -7.625 -7.125 -6.537 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -33.842 -30.793 -28.101 -25.718 -23.592 -21.681 -19.952 -18.374 -16.927 -15.591 -14.349 -13.188 -12.094 -11.056 -10.054 -8.155 -7.754 -7.331 -6.873 -6.367 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -33.867 -30.818 -28.125 -25.740 -23.613 -21.702 -19.972 -18.394 -16.947 -15.610 -14.369 -13.209 -12.118 -11.083 -10.090 -8.219 -7.838 -7.447 -7.041 -6.612 -6.154 -5.666 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -33.892 -30.843 -28.149 -25.763 -23.635 -21.723 -19.992 -18.414 -16.966 -15.630 -14.389 -13.230 -12.140 -11.109 -10.123 -8.272 -7.902 -7.529 -7.149 -6.757 -6.350 -5.925 -5.481 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -33.917 -30.867 -28.172 -25.785 -23.656 -21.743 -20.012 -18.433 -16.985 -15.649 -14.408 -13.250 -12.163 -11.134 -10.154 -8.316 -7.955 -7.593 -7.227 -6.857 -6.479 -6.090 -5.689 -5.277 -4.855 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -33.942 -30.892 -28.195 -25.807 -23.678 -21.764 -20.031 -18.452 -17.004 -15.668 -14.428 -13.270 -12.184 -11.158 -10.182 -8.356 -8.000 -7.645 -7.290 -6.933 -6.572 -6.206 -5.832 -5.452 -5.064 -4.670 -4.274 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -33.966 -30.916 -28.219 -25.830 -23.699 -21.784 -20.051 -18.472 -17.023 -15.687 -14.447 -13.290 -12.205 -11.181 -10.209 -8.392 -8.040 -7.691 -7.343 -6.995 -6.646 -6.294 -5.939 -5.579 -5.215 -4.847 -4.475 -4.104 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -33.991 -30.940 -28.242 -25.852 -23.720 -21.804 -20.071 -18.491 -17.042 -15.705 -14.465 -13.309 -12.225 -11.204 -10.234 -8.425 -8.077 -7.732 -7.389 -7.048 -6.707 -6.365 -6.022 -5.678 -5.330 -4.980 -4.628 -4.276 -3.924 -3.574 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -34.016 -30.964 -28.265 -25.874 -23.741 -21.824 -20.090 -18.509 -17.060 -15.724 -14.484 -13.328 -12.245 -11.225 -10.258 -8.456 -8.110 -7.769 -7.430 -7.094 -6.759 -6.425 -6.091 -5.757 -5.422 -5.086 -4.748 -4.411 -4.074 -3.738 -3.405 99999.999 99999.999 99999.999 99999.999 99999.999 -34.040 -30.988 -28.288 -25.895 -23.762 -21.844 -20.109 -18.528 -17.079 -15.742 -14.502 -13.347 -12.265 -11.246 -10.281 -8.485 -8.141 -7.803 -7.467 -7.135 -6.805 -6.477 -6.150 -5.824 -5.498 -5.172 -4.846 -4.520 -4.195 -3.871 -3.550 -3.232 -2.918 99999.999 99999.999 99999.999 -34.064 -31.012 -28.311 -25.917 -23.782 -21.864 -20.128 -18.547 -17.097 -15.760 -14.520 -13.365 -12.284 -11.266 -10.303 -8.512 -8.171 -7.834 -7.502 -7.172 -6.846 -6.523 -6.201 -5.881 -5.562 -5.244 -4.927 -4.610 -4.295 -3.981 -3.669 -3.360 -3.055 -2.754 99999.999 99999.999 -34.089 -31.036 -28.333 -25.939 -23.803 -21.884 -20.147 -18.565 -17.115 -15.778 -14.538 -13.384 -12.303 -11.286 -10.324 -8.538 -8.198 -7.864 -7.533 -7.207 -6.884 -6.564 -6.247 -5.931 -5.618 -5.306 -4.996 -4.687 -4.379 -4.074 -3.770 -3.469 -3.171 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-6.667 -6.388 -6.114 -5.844 -5.580 -5.319 -5.063 -4.811 -4.562 -4.318 -4.077 -3.840 -3.607 -35.034 -31.953 -29.205 -26.765 -24.588 -22.633 -20.865 -19.257 -17.786 -16.433 -15.183 -14.022 -12.941 -11.929 -10.979 -9.239 -8.914 -8.596 -8.284 -7.979 -7.679 -7.386 -7.098 -6.815 -6.538 -6.265 -5.998 -5.735 -5.476 -5.222 -4.972 -4.726 -4.484 -4.246 -4.012 -3.781 -35.254 -32.165 -29.406 -26.954 -24.767 -22.803 -21.027 -19.412 -17.936 -16.578 -15.323 -14.160 -13.075 -12.062 -11.110 -9.370 -9.045 -8.727 -8.416 -8.110 -7.811 -7.518 -7.231 -6.949 -6.673 -6.401 -6.135 -5.873 -5.615 -5.362 -5.114 -4.869 -4.629 -4.392 -4.159 -3.930 -35.471 -32.373 -29.602 -27.140 -24.943 -22.969 -21.186 -19.565 -18.082 -16.719 -15.460 -14.293 -13.206 -12.190 -11.237 -9.494 -9.169 -8.851 -8.539 -8.234 -7.935 -7.642 -7.355 -7.074 -6.798 -6.526 -6.260 -5.999 -5.742 -5.490 -5.242 -4.998 -4.759 -4.523 -4.291 -4.062 -35.686 -32.579 -29.797 -27.323 -25.116 -23.134 -21.342 -19.714 -18.225 -16.857 -15.594 -14.423 -13.332 -12.313 -11.358 -9.613 -9.288 -8.969 -8.657 -8.352 -8.053 -7.760 -7.473 -7.191 -6.915 -6.644 -6.378 -6.117 -5.860 -5.608 -5.361 -5.117 -4.878 -4.643 -4.411 -4.183 99999.999 -32.783 -29.988 -27.504 -25.286 -23.295 -21.496 -19.861 -18.366 -16.992 -15.725 -14.549 -13.456 -12.434 -11.477 -9.728 -9.402 -9.083 -8.770 -8.465 -8.165 -7.872 -7.585 -7.303 -7.027 -6.756 -6.489 -6.228 -5.972 -5.720 -5.472 -5.229 -4.990 -4.755 -4.523 -4.295 HAsO4-2 HAsO4(-2) P-T:All Charge =-2. Radius(Å) = 3.00 Alk. = 0.000 Ref: Shock07 4 -0.750 1 -0.250 6 1.000 25 0.250 4 11.269 10.773 10.474 10.304 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.269 10.773 10.474 10.304 10.230 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.268 10.772 10.473 10.304 10.229 10.229 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.267 10.770 10.471 10.302 10.228 10.227 10.287 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.264 10.768 10.469 10.300 10.225 10.225 10.284 10.396 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.260 10.764 10.465 10.296 10.221 10.221 10.280 10.392 10.549 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.254 10.757 10.459 10.290 10.216 10.215 10.274 10.385 10.543 10.746 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.245 10.749 10.450 10.281 10.207 10.207 10.266 10.376 10.533 10.735 10.988 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.233 10.736 10.438 10.270 10.196 10.195 10.254 10.364 10.520 10.720 10.970 11.281 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.216 10.720 10.422 10.254 10.181 10.180 10.239 10.348 10.502 10.701 10.947 11.252 11.635 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.195 10.699 10.402 10.234 10.161 10.160 10.218 10.327 10.480 10.676 10.918 11.215 11.584 12.064 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.168 10.672 10.375 10.208 10.135 10.134 10.192 10.300 10.451 10.644 10.881 11.169 11.522 11.971 12.630 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.147 10.651 10.355 10.188 10.116 10.115 10.172 10.279 10.429 10.620 10.853 11.134 11.476 11.904 12.517 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.117 10.621 10.326 10.160 10.088 10.087 10.144 10.249 10.398 10.586 10.814 11.087 11.413 11.815 12.371 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.088 10.592 10.297 10.132 10.060 10.059 10.116 10.221 10.367 10.552 10.776 11.041 11.354 11.733 12.242 13.032 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.058 10.562 10.268 10.104 10.032 10.032 10.088 10.192 10.337 10.520 10.739 10.997 11.299 11.657 12.124 12.740 13.022 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.029 10.533 10.240 10.076 10.005 10.005 10.061 10.164 10.307 10.488 10.704 10.955 11.246 11.587 12.018 12.622 12.826 13.084 13.475 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.001 10.504 10.212 10.049 9.978 9.978 10.034 10.136 10.278 10.457 10.669 10.914 11.196 11.521 11.921 12.526 12.707 12.911 13.156 13.478 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.972 10.476 10.184 10.021 9.951 9.951 10.007 10.108 10.250 10.426 10.635 10.875 11.148 11.460 11.833 12.442 12.611 12.793 12.995 13.230 13.517 13.877 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.944 10.447 10.156 9.994 9.925 9.925 9.980 10.081 10.221 10.396 10.602 10.838 11.103 11.403 11.753 12.367 12.526 12.696 12.878 13.078 13.304 13.568 13.879 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.916 10.419 10.129 9.968 9.899 9.899 9.954 10.055 10.194 10.366 10.570 10.801 11.060 11.350 11.681 12.298 12.450 12.610 12.780 12.962 13.159 13.378 13.624 13.902 14.217 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.888 10.391 10.101 9.941 9.872 9.873 9.928 10.028 10.166 10.337 10.538 10.766 11.020 11.300 11.615 12.233 12.380 12.533 12.694 12.864 13.045 13.239 13.450 13.682 13.937 14.216 14.517 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.860 10.363 10.074 9.915 9.847 9.847 9.902 10.002 10.139 10.309 10.507 10.732 10.981 11.254 11.555 12.173 12.315 12.462 12.616 12.777 12.947 13.126 13.316 13.521 13.740 13.977 14.229 14.497 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.833 10.336 10.047 9.888 9.821 9.822 9.877 9.976 10.112 10.280 10.477 10.699 10.943 11.210 11.501 12.115 12.253 12.396 12.544 12.699 12.860 13.028 13.205 13.392 13.589 13.799 14.020 14.252 14.494 14.742 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.806 10.308 10.020 9.862 9.795 9.797 9.852 9.950 10.086 10.253 10.447 10.666 10.907 11.169 11.452 12.061 12.195 12.334 12.478 12.626 12.781 12.941 13.108 13.283 13.465 13.656 13.856 14.064 14.280 14.501 14.726 99999.999 99999.999 99999.999 99999.999 99999.999 10.779 10.281 9.994 9.836 9.770 9.772 9.827 9.925 10.060 10.225 10.418 10.635 10.873 11.130 11.407 12.009 12.140 12.276 12.415 12.559 12.708 12.862 13.021 13.186 13.358 13.537 13.721 13.913 14.110 14.311 14.516 14.723 14.928 99999.999 99999.999 99999.999 10.752 10.254 9.967 9.811 9.745 9.747 9.802 9.900 10.034 10.198 10.390 10.604 10.840 11.093 11.365 11.959 12.088 12.220 12.356 12.496 12.640 12.788 12.942 13.100 13.263 13.432 13.606 13.785 13.968 14.156 14.345 14.537 14.728 14.917 99999.999 99999.999 10.726 10.227 9.941 9.785 9.720 9.722 9.777 9.875 10.008 10.172 10.362 10.575 10.807 11.058 11.326 11.911 12.037 12.167 12.299 12.436 12.576 12.720 12.868 13.020 13.177 13.338 13.504 13.673 13.847 14.023 14.201 14.381 14.561 14.740 14.915 15.087 10.699 10.201 9.915 9.760 9.695 9.698 9.753 9.850 9.983 10.146 10.334 10.545 10.776 11.024 11.288 11.865 11.989 12.116 12.246 12.379 12.515 12.655 12.799 12.947 13.098 13.253 13.412 13.574 13.739 13.907 14.077 14.247 14.418 14.588 14.756 14.921 10.445 9.942 9.662 9.514 9.455 9.462 9.519 9.615 9.744 9.899 10.077 10.275 10.489 10.717 10.958 11.472 11.580 11.690 11.802 11.915 12.030 12.147 12.266 12.386 12.508 12.632 12.757 12.884 13.012 13.142 13.272 13.404 13.536 13.669 13.802 13.935 10.206 9.697 9.422 9.281 9.228 9.240 9.300 9.397 9.523 9.675 9.846 10.035 10.238 10.454 10.680 11.157 11.256 11.357 11.459 11.561 11.665 11.771 11.877 11.984 12.093 12.202 12.313 12.425 12.537 12.651 12.766 12.881 12.997 13.114 13.231 13.349 9.978 9.463 9.192 9.058 9.012 9.028 9.092 9.190 9.317 9.467 9.635 9.818 10.014 10.220 10.436 10.888 10.982 11.076 11.171 11.267 11.364 11.462 11.561 11.660 11.760 11.861 11.963 12.065 12.169 12.273 12.377 12.483 12.589 12.695 12.803 12.910 9.760 9.237 8.971 8.843 8.803 8.825 8.893 8.994 9.122 9.271 9.437 9.617 9.808 10.008 10.216 10.651 10.740 10.830 10.921 11.012 11.104 11.197 11.290 11.384 11.478 11.573 11.669 11.765 11.862 11.960 12.057 12.156 12.255 12.354 12.454 12.555 9.549 9.019 8.756 8.634 8.601 8.629 8.701 8.806 8.936 9.086 9.251 9.428 9.616 9.812 10.015 10.436 10.522 10.609 10.696 10.784 10.873 10.962 11.051 11.141 11.231 11.322 11.414 11.505 11.597 11.690 11.783 11.877 11.971 12.065 12.160 12.255 9.345 8.806 8.548 8.432 8.405 8.439 8.516 8.624 8.757 8.908 9.073 9.250 9.435 9.628 9.827 10.239 10.323 10.407 10.492 10.577 10.663 10.749 10.836 10.923 11.010 11.098 11.186 11.274 11.363 11.452 11.542 11.631 11.721 11.812 11.903 11.994 9.145 8.598 8.344 8.234 8.214 8.253 8.335 8.448 8.584 8.737 8.903 9.080 9.264 9.455 9.652 10.056 10.138 10.221 10.304 10.387 10.471 10.555 10.639 10.724 10.809 10.894 10.980 11.065 11.152 11.238 11.325 11.412 11.499 11.587 11.674 11.763 99999.999 8.394 8.144 8.041 8.027 8.073 8.160 8.277 8.416 8.571 8.739 8.916 9.101 9.291 9.485 9.884 9.965 10.046 10.128 10.210 10.292 10.374 10.457 10.540 10.623 10.707 10.790 10.874 10.958 11.043 11.127 11.212 11.297 11.383 11.468 11.554 HAsO4-2 HAsO4(-2) P-T:All Charge =-2. Radius(Å) = 3.00 Alk. = 0.000 Ref: Shock07 3 -1.000 1 0.500 31 1.000 25 -26.756 -23.807 -21.136 -18.724 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -26.756 -23.807 -21.136 -18.724 -16.532 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -26.757 -23.808 -21.137 -18.725 -16.533 -14.526 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -26.759 -23.810 -21.140 -18.727 -16.535 -14.528 -12.673 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -26.763 -23.814 -21.143 -18.731 -16.539 -14.531 -12.677 -10.948 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -26.769 -23.820 -21.149 -18.737 -16.545 -14.537 -12.683 -10.954 -9.328 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -26.779 -23.829 -21.158 -18.745 -16.553 -14.545 -12.691 -10.963 -9.337 -7.790 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -26.792 -23.842 -21.171 -18.757 -16.565 -14.557 -12.703 -10.976 -9.351 -7.805 -6.311 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -26.810 -23.860 -21.188 -18.774 -16.582 -14.574 -12.720 -10.993 -9.369 -7.825 -6.335 -4.867 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -26.835 -23.884 -21.211 -18.797 -16.604 -14.596 -12.742 -11.016 -9.394 -7.852 -6.367 -4.907 -3.429 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -26.867 -23.915 -21.242 -18.826 -16.632 -14.624 -12.771 -11.046 -9.425 -7.887 -6.407 -4.958 -3.499 -1.957 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -26.907 -23.956 -21.280 -18.864 -16.669 -14.661 -12.808 -11.084 -9.466 -7.931 -6.458 -5.020 -3.584 -2.089 -0.337 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -26.939 -23.987 -21.310 -18.893 -16.698 -14.689 -12.837 -11.113 -9.497 -7.965 -6.497 -5.068 -3.646 -2.181 -0.518 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -26.984 -24.031 -21.353 -18.935 -16.738 -14.730 -12.877 -11.155 -9.540 -8.012 -6.551 -5.133 -3.731 -2.303 -0.731 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -27.029 -24.075 -21.396 -18.976 -16.779 -14.769 -12.917 -11.196 -9.583 -8.059 -6.603 -5.195 -3.811 -2.415 -0.912 2.364 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -27.073 -24.119 -21.438 -19.017 -16.819 -14.809 -12.957 -11.237 -9.626 -8.104 -6.654 -5.255 -3.887 -2.518 -1.072 1.535 2.397 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -27.118 -24.162 -21.480 -19.057 -16.858 -14.848 -12.996 -11.277 -9.667 -8.149 -6.703 -5.313 -3.958 -2.613 -1.216 1.260 1.898 2.652 3.634 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -27.162 -24.205 -21.522 -19.097 -16.897 -14.887 -13.035 -11.316 -9.708 -8.192 -6.751 -5.368 -4.026 -2.702 -1.346 1.074 1.642 2.257 2.951 3.774 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -27.205 -24.248 -21.563 -19.137 -16.936 -14.925 -13.073 -11.355 -9.749 -8.235 -6.798 -5.422 -4.090 -2.785 -1.463 0.926 1.459 2.016 2.611 3.262 3.997 4.836 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -27.248 -24.290 -21.604 -19.177 -16.975 -14.963 -13.111 -11.394 -9.789 -8.277 -6.844 -5.474 -4.152 -2.862 -1.570 0.801 1.311 1.835 2.381 2.957 3.576 4.251 4.993 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -27.291 -24.333 -21.644 -19.216 -17.013 -15.001 -13.149 -11.432 -9.828 -8.319 -6.889 -5.524 -4.210 -2.934 -1.668 0.689 1.183 1.687 2.203 2.737 3.295 3.886 4.517 5.193 5.913 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -27.334 -24.374 -21.685 -19.255 -17.051 -15.038 -13.186 -11.469 -9.867 -8.359 -6.932 -5.572 -4.266 -3.001 -1.756 0.589 1.071 1.558 2.054 2.561 3.084 3.626 4.193 4.788 5.413 6.068 6.747 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -27.376 -24.416 -21.725 -19.294 -17.089 -15.075 -13.223 -11.507 -9.905 -8.399 -6.975 -5.619 -4.320 -3.064 -1.837 0.496 0.968 1.444 1.925 2.413 2.911 3.422 3.948 4.493 5.058 5.644 6.249 6.868 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -27.419 -24.458 -21.765 -19.333 -17.126 -15.112 -13.259 -11.544 -9.943 -8.439 -7.017 -5.665 -4.371 -3.124 -1.910 0.410 0.874 1.340 1.810 2.284 2.764 3.253 3.752 4.263 4.787 5.326 5.879 6.444 7.017 7.594 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -27.461 -24.499 -21.805 -19.371 -17.164 -15.148 -13.296 -11.580 -9.980 -8.478 -7.058 -5.710 -4.420 -3.180 -1.978 0.329 0.787 1.245 1.705 2.167 2.634 3.106 3.585 4.073 4.569 5.075 5.591 6.116 6.647 7.182 7.718 99999.999 99999.999 99999.999 99999.999 99999.999 -27.502 -24.540 -21.844 -19.409 -17.200 -15.185 -13.332 -11.616 -10.017 -8.516 -7.099 -5.753 -4.468 -3.234 -2.040 0.253 0.705 1.156 1.608 2.062 2.517 2.977 3.441 3.910 4.385 4.867 5.356 5.851 6.351 6.854 7.358 7.860 8.356 99999.999 99999.999 99999.999 -27.544 -24.580 -21.883 -19.447 -17.237 -15.221 -13.367 -11.652 -10.054 -8.554 -7.139 -5.796 -4.514 -3.285 -2.098 0.180 0.627 1.073 1.518 1.964 2.411 2.860 3.312 3.767 4.226 4.690 5.158 5.631 6.107 6.585 7.064 7.541 8.014 8.481 99999.999 99999.999 -27.585 -24.621 -21.922 -19.484 -17.274 -15.256 -13.403 -11.688 -10.090 -8.591 -7.178 -5.837 -4.559 -3.334 -2.153 0.111 0.554 0.994 1.434 1.873 2.312 2.753 3.195 3.638 4.085 4.534 4.987 5.442 5.899 6.358 6.816 7.273 7.727 8.176 8.618 9.050 -27.626 -24.661 -21.961 -19.522 -17.310 -15.292 -13.438 -11.723 -10.125 -8.628 -7.216 -5.878 -4.603 -3.381 -2.205 0.045 0.483 0.920 1.354 1.788 2.221 2.653 3.087 3.522 3.958 4.395 4.835 5.276 5.718 6.161 6.604 7.045 7.483 7.917 8.344 8.764 -28.024 -25.052 -22.338 -19.884 -17.660 -15.634 -13.775 -12.059 -10.465 -8.976 -7.576 -6.255 -5.001 -3.807 -2.665 -0.510 -0.096 0.313 0.717 1.118 1.514 1.907 2.297 2.684 3.068 3.449 3.828 4.204 4.578 4.949 5.319 5.685 6.049 6.410 6.769 7.123 -28.405 -25.426 -22.697 -20.229 -17.994 -15.957 -14.092 -12.373 -10.779 -9.293 -7.901 -6.589 -5.349 -4.172 -3.050 -0.947 -0.546 -0.151 0.239 0.623 1.003 1.378 1.749 2.115 2.478 2.837 3.192 3.544 3.892 4.238 4.580 4.919 5.255 5.589 5.919 6.247 -28.771 -25.786 -23.043 -20.561 -18.313 -16.267 -14.394 -12.670 -11.074 -9.589 -8.200 -6.894 -5.663 -4.496 -3.387 -1.318 -0.925 -0.539 -0.158 0.217 0.587 0.951 1.311 1.666 2.016 2.362 2.704 3.042 3.377 3.707 4.035 4.358 4.679 4.997 5.311 5.622 -29.125 -26.135 -23.378 -20.881 -18.621 -16.564 -14.683 -12.953 -11.354 -9.868 -8.480 -7.178 -5.951 -4.792 -3.692 -1.646 -1.259 -0.878 -0.503 -0.134 0.228 0.586 0.938 1.285 1.628 1.966 2.299 2.628 2.954 3.275 3.593 3.906 4.217 4.524 4.828 5.129 -29.471 -26.474 -23.703 -21.193 -18.919 -16.852 -14.962 -13.226 -11.622 -10.133 -8.744 -7.444 -6.220 -5.066 -3.972 -1.943 -1.559 -1.182 -0.812 -0.448 -0.089 0.263 0.610 0.952 1.289 1.621 1.949 2.272 2.591 2.905 3.216 3.523 3.827 4.127 4.424 4.717 -29.810 -26.806 -24.021 -21.496 -19.210 -17.132 -15.233 -13.489 -11.880 -10.388 -8.997 -7.696 -6.475 -5.323 -4.233 -2.215 -1.834 -1.461 -1.093 -0.732 -0.378 -0.029 0.315 0.653 0.986 1.314 1.637 1.956 2.270 2.580 2.886 3.188 3.487 3.781 4.073 4.361 -30.143 -27.132 -24.332 -21.792 -19.494 -17.404 -15.497 -13.745 -12.130 -10.633 -9.240 -7.938 -6.717 -5.566 -4.479 -2.469 -2.090 -1.719 -1.354 -0.995 -0.643 -0.296 0.044 0.380 0.709 1.034 1.354 1.670 1.981 2.287 2.590 2.888 3.183 3.474 3.762 4.046 99999.999 -27.452 -24.637 -22.083 -19.772 -17.671 -15.754 -13.995 -12.373 -10.872 -9.475 -8.171 -6.948 -5.798 -4.713 -2.708 -2.331 -1.960 -1.597 -1.240 -0.890 -0.545 -0.206 0.127 0.454 0.777 1.095 1.408 1.716 2.020 2.320 2.616 2.908 3.196 3.481 3.762 AsO4-3 AsO4-3 P-T:All Charge =-3. Radius(Å) = 5.00 Alk. = 0.000 Ref: Shock07 4 -1.750 1 -0.250 6 1.000 25 0.250 4 23.223 22.369 21.867 21.596 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.223 22.369 21.867 21.596 21.492 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.222 22.367 21.866 21.594 21.490 21.517 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.219 22.364 21.863 21.592 21.487 21.514 21.648 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.214 22.360 21.858 21.587 21.483 21.509 21.644 21.871 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.206 22.352 21.851 21.580 21.476 21.502 21.636 21.863 22.176 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.195 22.340 21.840 21.569 21.465 21.491 21.625 21.851 22.163 22.561 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.178 22.324 21.824 21.553 21.449 21.475 21.609 21.834 22.145 22.540 23.032 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.155 22.301 21.802 21.532 21.428 21.454 21.586 21.811 22.120 22.512 22.998 23.601 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.124 22.271 21.772 21.503 21.400 21.425 21.557 21.780 22.086 22.474 22.953 23.543 24.283 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.085 22.232 21.734 21.465 21.362 21.388 21.519 21.740 22.043 22.425 22.896 23.471 24.183 25.100 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.034 22.182 21.685 21.418 21.315 21.340 21.470 21.689 21.988 22.364 22.823 23.380 24.061 24.924 26.147 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.994 22.143 21.647 21.381 21.278 21.303 21.432 21.649 21.945 22.317 22.769 23.312 23.971 24.795 25.957 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.938 22.087 21.593 21.328 21.226 21.251 21.379 21.593 21.886 22.252 22.693 23.218 23.847 24.620 25.688 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.883 22.032 21.540 21.276 21.175 21.199 21.326 21.539 21.827 22.187 22.619 23.129 23.730 24.458 25.438 25.817 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.828 21.978 21.487 21.224 21.124 21.148 21.274 21.484 21.770 22.125 22.548 23.043 23.620 24.307 25.207 25.923 26.143 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.773 21.924 21.434 21.173 21.073 21.098 21.222 21.431 21.714 22.063 22.478 22.960 23.516 24.167 24.995 25.852 26.107 26.384 26.813 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.719 21.871 21.382 21.122 21.023 21.048 21.172 21.379 21.658 22.003 22.411 22.881 23.417 24.036 24.801 25.740 26.008 26.282 26.586 26.982 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.666 21.817 21.331 21.071 20.974 20.998 21.122 21.327 21.604 21.944 22.345 22.804 23.324 23.914 24.625 25.621 25.889 26.164 26.451 26.768 27.149 27.645 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.613 21.765 21.280 21.021 20.924 20.949 21.072 21.276 21.550 21.887 22.281 22.731 23.235 23.801 24.465 25.503 25.767 26.039 26.319 26.615 26.937 27.307 27.750 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.560 21.713 21.229 20.972 20.876 20.901 21.023 21.225 21.497 21.830 22.219 22.660 23.151 23.696 24.320 25.389 25.648 25.915 26.189 26.474 26.774 27.097 27.456 27.865 28.333 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.508 21.661 21.178 20.923 20.827 20.853 20.974 21.175 21.445 21.774 22.158 22.591 23.071 23.598 24.189 25.278 25.533 25.794 26.062 26.339 26.626 26.928 27.249 27.598 27.980 28.402 28.861 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.456 21.610 21.128 20.874 20.780 20.805 20.926 21.126 21.393 21.720 22.099 22.525 22.995 23.507 24.071 25.172 25.422 25.677 25.940 26.209 26.488 26.776 27.077 27.395 27.733 28.094 28.480 28.890 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.405 21.559 21.079 20.826 20.732 20.758 20.879 21.078 21.343 21.666 22.041 22.461 22.922 23.422 23.964 25.070 25.315 25.565 25.822 26.085 26.356 26.635 26.923 27.222 27.534 27.861 28.204 28.563 28.936 29.318 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.354 21.508 21.030 20.778 20.685 20.711 20.832 21.029 21.293 21.613 21.984 22.399 22.852 23.342 23.868 24.972 25.212 25.458 25.709 25.966 26.230 26.501 26.780 27.066 27.362 27.668 27.984 28.311 28.648 28.991 29.338 99999.999 99999.999 99999.999 99999.999 99999.999 22.304 21.458 20.981 20.730 20.638 20.665 20.785 20.982 21.243 21.561 21.928 22.338 22.786 23.267 23.780 24.877 25.113 25.354 25.600 25.852 26.110 26.374 26.645 26.922 27.206 27.498 27.797 28.103 28.415 28.732 29.052 29.371 29.685 99999.999 99999.999 99999.999 22.254 21.408 20.932 20.683 20.592 20.619 20.739 20.935 21.195 21.510 21.874 22.279 22.721 23.196 23.699 24.785 25.017 25.254 25.496 25.743 25.995 26.253 26.517 26.786 27.061 27.342 27.629 27.921 28.217 28.516 28.817 29.117 29.413 29.703 99999.999 99999.999 22.205 21.359 20.884 20.636 20.546 20.574 20.693 20.888 21.147 21.460 21.820 22.222 22.659 23.127 23.624 24.697 24.925 25.157 25.395 25.637 25.884 26.137 26.395 26.657 26.925 27.198 27.475 27.756 28.041 28.328 28.615 28.901 29.185 29.463 29.733 29.992 22.155 21.309 20.836 20.589 20.500 20.528 20.648 20.842 21.099 21.410 21.767 22.165 22.598 23.062 23.552 24.611 24.835 25.064 25.297 25.535 25.778 26.026 26.278 26.535 26.796 27.062 27.331 27.604 27.880 28.157 28.435 28.711 28.985 29.255 29.518 29.772 21.683 20.835 20.373 20.140 20.060 20.094 20.215 20.404 20.650 20.944 21.278 21.648 22.047 22.471 22.916 23.864 24.062 24.263 24.467 24.674 24.884 25.096 25.312 25.530 25.751 25.974 26.200 26.428 26.658 26.890 27.123 27.357 27.591 27.826 28.060 28.293 21.240 20.387 19.936 19.715 19.646 19.688 19.812 20.000 20.240 20.524 20.843 21.193 21.569 21.966 22.382 23.258 23.440 23.624 23.809 23.997 24.187 24.379 24.573 24.769 24.967 25.166 25.368 25.571 25.776 25.983 26.191 26.400 26.611 26.823 27.036 27.250 20.820 19.960 19.519 19.310 19.252 19.302 19.431 19.621 19.860 20.137 20.446 20.783 21.143 21.521 21.915 22.740 22.910 23.082 23.256 23.431 23.607 23.785 23.964 24.145 24.327 24.511 24.696 24.883 25.071 25.260 25.451 25.643 25.836 26.031 26.226 26.423 20.419 19.551 19.119 18.921 18.875 18.933 19.069 19.262 19.501 19.775 20.079 20.407 20.754 21.118 21.496 22.284 22.445 22.608 22.773 22.938 23.105 23.273 23.442 23.612 23.783 23.955 24.129 24.303 24.479 24.656 24.834 25.013 25.193 25.374 25.556 25.739 20.033 19.156 18.732 18.546 18.511 18.579 18.722 18.920 19.160 19.434 19.734 20.056 20.395 20.749 21.114 21.873 22.028 22.185 22.342 22.500 22.660 22.820 22.981 23.143 23.306 23.470 23.634 23.800 23.966 24.134 24.302 24.471 24.641 24.812 24.984 25.157 19.659 18.772 18.357 18.183 18.159 18.236 18.387 18.590 18.834 19.109 19.408 19.726 20.059 20.405 20.761 21.498 21.648 21.799 21.951 22.104 22.258 22.412 22.567 22.723 22.879 23.037 23.195 23.353 23.513 23.673 23.834 23.995 24.158 24.321 24.485 24.649 19.295 18.398 17.992 17.830 17.816 17.904 18.062 18.272 18.520 18.797 19.096 19.412 19.742 20.083 20.432 21.151 21.298 21.445 21.593 21.741 21.890 22.040 22.190 22.341 22.493 22.645 22.797 22.951 23.104 23.259 23.414 23.570 23.726 23.883 24.041 24.200 99999.999 18.032 17.635 17.485 17.483 17.580 17.747 17.964 18.217 18.497 18.797 19.113 19.440 19.777 20.122 20.828 20.971 21.115 21.260 21.405 21.550 21.696 21.843 21.990 22.137 22.286 22.434 22.583 22.733 22.883 23.033 23.185 23.336 23.489 23.642 23.796 AsO4-3 AsO4-3 P-T:All Charge =-3. Radius(Å) = 5.00 Alk. = 0.000 Ref: Shock07 3 -2.000 1 0.500 31 1.000 25 -14.801 -12.210 -9.742 -7.433 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -14.801 -12.210 -9.742 -7.433 -5.271 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -14.803 -12.212 -9.744 -7.434 -5.272 -3.238 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -14.807 -12.216 -9.748 -7.438 -5.276 -3.241 -1.312 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -14.813 -12.222 -9.754 -7.443 -5.281 -3.247 -1.318 0.527 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -14.823 -12.232 -9.763 -7.453 -5.290 -3.256 -1.327 0.517 2.299 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -14.838 -12.246 -9.777 -7.466 -5.304 -3.269 -1.341 0.503 2.283 4.025 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -14.859 -12.267 -9.797 -7.486 -5.323 -3.289 -1.361 0.482 2.261 4.000 5.732 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -14.888 -12.295 -9.824 -7.513 -5.349 -3.315 -1.388 0.454 2.230 3.966 5.692 7.453 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -14.927 -12.333 -9.861 -7.548 -5.385 -3.350 -1.424 0.416 2.190 3.921 5.638 7.385 9.220 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -14.977 -12.383 -9.909 -7.595 -5.431 -3.396 -1.471 0.367 2.137 3.862 5.570 7.298 9.101 11.079 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.042 -12.446 -9.971 -7.655 -5.490 -3.455 -1.531 0.305 2.071 3.789 5.484 7.191 8.956 10.864 13.180 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.092 -12.495 -10.018 -7.701 -5.535 -3.501 -1.577 0.257 2.020 3.732 5.419 7.110 8.849 10.709 12.922 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.163 -12.565 -10.086 -7.767 -5.600 -3.565 -1.643 0.189 1.948 3.653 5.328 6.999 8.703 10.501 12.586 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.234 -12.634 -10.153 -7.832 -5.664 -3.629 -1.707 0.122 1.877 3.576 5.240 6.893 8.565 10.309 12.284 15.148 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.304 -12.703 -10.219 -7.897 -5.727 -3.692 -1.771 0.056 1.807 3.500 5.154 6.790 8.435 10.132 12.010 14.718 15.517 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.374 -12.771 -10.285 -7.961 -5.790 -3.755 -1.834 -0.009 1.739 3.427 5.071 6.692 8.312 9.966 11.761 14.491 15.179 15.952 16.972 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.443 -12.839 -10.351 -8.024 -5.852 -3.817 -1.897 -0.073 1.671 3.354 4.991 6.598 8.195 9.813 11.534 14.288 14.943 15.628 16.381 17.278 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.512 -12.906 -10.416 -8.087 -5.914 -3.878 -1.959 -0.137 1.605 3.283 4.912 6.507 8.085 9.670 11.328 14.105 14.737 15.387 16.066 16.800 17.629 18.604 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.580 -12.973 -10.480 -8.150 -5.975 -3.939 -2.020 -0.199 1.540 3.213 4.835 6.419 7.980 9.537 11.141 13.937 14.552 15.178 15.822 16.494 17.208 17.990 18.865 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.647 -13.039 -10.544 -8.212 -6.036 -3.999 -2.080 -0.261 1.476 3.145 4.761 6.335 7.880 9.413 10.972 13.780 14.381 14.991 15.611 16.249 16.910 17.606 18.350 19.155 20.029 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.714 -13.105 -10.608 -8.273 -6.096 -4.058 -2.140 -0.322 1.412 3.078 4.688 6.253 7.785 9.297 10.818 13.634 14.223 14.819 15.422 16.036 16.665 17.315 17.992 18.704 19.457 20.254 21.091 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.781 -13.170 -10.671 -8.334 -6.156 -4.117 -2.199 -0.382 1.350 3.012 4.616 6.174 7.694 9.189 10.679 13.496 14.075 14.659 15.248 15.845 16.452 17.072 17.709 18.367 19.051 19.761 20.500 21.262 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.847 -13.235 -10.733 -8.395 -6.215 -4.176 -2.258 -0.442 1.288 2.947 4.547 6.097 7.608 9.088 10.553 13.365 13.936 14.510 15.087 15.670 16.260 16.859 17.469 18.093 18.732 19.389 20.064 20.755 21.459 22.170 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.912 -13.299 -10.796 -8.455 -6.274 -4.234 -2.316 -0.501 1.227 2.883 4.478 6.023 7.525 8.993 10.438 13.240 13.803 14.368 14.936 15.508 16.084 16.667 17.257 17.856 18.466 19.087 19.719 20.363 21.015 21.672 22.329 99999.999 99999.999 99999.999 99999.999 99999.999 -15.977 -13.363 -10.857 -8.515 -6.332 -4.291 -2.373 -0.559 1.167 2.820 4.411 5.950 7.445 8.903 10.333 13.121 13.677 14.234 14.793 15.355 15.920 16.490 17.064 17.645 18.233 18.829 19.432 20.041 20.657 21.275 21.894 22.508 23.113 99999.999 99999.999 99999.999 -16.042 -13.427 -10.919 -8.574 -6.390 -4.348 -2.430 -0.617 1.107 2.758 4.345 5.879 7.368 8.817 10.236 13.006 13.556 14.107 14.658 15.211 15.766 16.325 16.887 17.453 18.024 18.600 19.181 19.767 20.356 20.946 21.535 22.121 22.700 23.267 99999.999 99999.999 -16.106 -13.490 -10.980 -8.633 -6.447 -4.405 -2.487 -0.674 1.049 2.696 4.281 5.810 7.293 8.736 10.145 12.896 13.441 13.985 14.529 15.074 15.621 16.170 16.721 17.275 17.833 18.394 18.958 19.525 20.093 20.662 21.230 21.794 22.351 22.899 23.435 23.955 -16.170 -13.552 -11.040 -8.692 -6.505 -4.461 -2.543 -0.731 0.991 2.636 4.217 5.742 7.220 8.656 10.058 12.790 13.329 13.868 14.406 14.944 15.483 16.024 16.566 17.110 17.656 18.204 18.754 19.306 19.859 20.411 20.962 21.509 22.050 22.583 23.105 23.615 -16.787 -14.160 -11.627 -9.258 -7.055 -5.002 -3.079 -1.270 0.441 2.069 3.625 5.118 6.557 7.947 9.294 11.882 12.386 12.886 13.383 13.877 14.368 14.857 15.343 15.828 16.310 16.791 17.271 17.748 18.224 18.697 19.169 19.638 20.104 20.567 21.026 21.481 -17.371 -14.737 -12.184 -9.795 -7.576 -5.510 -3.580 -1.770 -0.062 1.556 3.096 4.569 5.981 7.341 8.653 11.154 11.637 12.116 12.590 13.059 13.525 13.987 14.445 14.900 15.352 15.801 16.247 16.690 17.131 17.569 18.005 18.439 18.870 19.298 19.724 20.147 -17.929 -15.289 -12.717 -10.309 -8.072 -5.993 -4.054 -2.239 -0.532 1.081 2.612 4.071 5.466 6.804 8.092 10.534 11.003 11.467 11.926 12.380 12.829 13.274 13.714 14.151 14.583 15.012 15.438 15.860 16.279 16.695 17.108 17.519 17.926 18.332 18.735 19.135 -18.466 -15.821 -13.230 -10.803 -8.549 -6.456 -4.507 -2.685 -0.975 0.637 2.162 3.612 4.995 6.319 7.588 9.987 10.447 10.901 11.349 11.792 12.229 12.662 13.090 13.513 13.933 14.348 14.759 15.166 15.571 15.971 16.369 16.763 17.155 17.543 17.930 18.313 -18.987 -16.337 -13.727 -11.281 -9.009 -6.902 -4.942 -3.112 -1.398 0.216 1.739 3.184 4.559 5.871 7.128 9.495 9.947 10.394 10.834 11.268 11.698 12.121 12.540 12.954 13.364 13.769 14.170 14.566 14.960 15.349 15.735 16.118 16.497 16.874 17.248 17.619 -19.495 -16.840 -14.211 -11.745 -9.456 -7.334 -5.362 -3.523 -1.803 -0.187 1.337 2.779 4.149 5.454 6.701 9.044 9.491 9.932 10.366 10.794 11.217 11.634 12.046 12.453 12.855 13.253 13.646 14.035 14.419 14.801 15.178 15.552 15.923 16.290 16.655 17.016 -19.992 -17.332 -14.683 -12.197 -9.891 -7.754 -5.770 -3.921 -2.194 -0.573 0.953 2.394 3.761 5.061 6.301 8.626 9.069 9.506 9.935 10.359 10.777 11.189 11.595 11.997 12.393 12.785 13.172 13.555 13.934 14.308 14.679 15.047 15.410 15.771 16.128 16.483 99999.999 -17.814 -15.146 -12.640 -10.316 -8.164 -6.167 -4.308 -2.572 -0.946 0.583 2.026 3.391 4.688 5.924 8.236 8.676 9.108 9.535 9.955 10.369 10.777 11.179 11.577 11.969 12.356 12.739 13.117 13.491 13.860 14.226 14.588 14.947 15.302 15.654 16.003 HAs3S6-2 HAs3S6(-2) P-T:All Charge =-2. Radius(Å) = 3.00 Alk. = 0.000 Ref: Shock07 4 7.000 1 3.000 25 6.000 6 -9.000 2 -100.630 -92.754 -86.468 -81.392 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -100.630 -92.754 -86.468 -81.392 -77.272 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -100.630 -92.755 -86.469 -81.393 -77.272 -73.929 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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Radius(Å) = 3.00 Alk. = 0.000 Ref: Shock07 5 13.000 1 3.000 25 -12.000 31 -9.000 2 6.000 4 811.963 737.147 672.167 615.289 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 811.963 737.147 672.167 615.290 565.021 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 811.973 737.156 672.176 615.298 565.029 520.177 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 815.553 740.411 675.236 618.243 567.922 523.081 482.775 446.253 412.905 382.228 353.796 327.239 302.211 278.351 255.144 211.142 201.729 191.875 181.354 169.894 157.250 143.363 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 815.900 740.726 675.531 618.526 568.198 523.356 483.055 446.543 413.213 382.563 354.173 327.679 302.751 279.052 256.141 212.871 203.907 194.705 185.145 175.079 164.352 152.845 140.541 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 816.245 741.038 675.824 618.806 568.472 523.628 483.331 446.829 413.515 382.891 354.539 328.104 303.263 279.705 257.043 214.317 205.657 196.870 187.882 178.606 168.946 158.812 148.146 136.956 125.331 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 816.587 741.349 676.115 619.085 568.744 523.898 483.604 447.112 413.813 383.212 354.896 328.513 303.751 280.315 257.864 215.569 207.131 198.633 190.026 181.254 172.252 162.960 153.327 143.328 132.981 122.350 111.545 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 816.928 741.657 676.404 619.361 569.013 524.165 483.875 447.390 414.107 383.528 355.245 328.910 304.218 280.887 258.613 216.679 208.411 200.128 191.795 183.371 174.813 166.077 157.125 147.928 138.481 128.804 118.951 108.998 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 817.267 741.964 676.691 619.635 569.281 524.431 484.143 447.666 414.396 383.839 355.586 329.294 304.664 281.425 259.299 217.680 209.548 201.432 193.306 185.139 176.899 168.555 160.075 151.438 142.630 133.654 124.534 115.311 106.043 96.797 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 817.604 742.269 676.976 619.908 569.546 524.693 484.408 447.939 414.682 384.144 355.919 329.666 305.092 281.932 259.931 218.595 210.574 202.593 194.630 186.660 178.660 170.605 162.472 154.241 145.898 137.442 128.879 120.232 111.536 102.836 94.182 99999.999 99999.999 99999.999 99999.999 99999.999 817.939 742.572 677.260 620.179 569.809 524.954 484.670 448.208 414.963 384.444 356.245 330.029 305.504 282.414 260.516 219.440 211.513 203.642 195.811 187.999 180.187 172.354 164.484 156.559 148.567 140.502 132.367 124.171 115.937 107.692 99.473 91.319 83.268 99999.999 99999.999 99999.999 818.272 742.874 677.541 620.448 570.071 525.212 484.930 448.474 415.241 384.740 356.565 330.382 305.902 282.872 261.061 220.227 212.379 204.602 196.880 189.197 181.536 173.881 166.217 158.530 150.810 143.049 135.246 127.406 119.542 111.672 103.821 96.017 88.292 80.675 99999.999 99999.999 818.604 743.174 677.821 620.715 570.330 525.469 485.188 448.738 415.516 385.031 356.879 330.726 306.287 283.312 261.574 220.965 213.186 205.489 197.860 190.284 182.748 175.238 167.740 160.244 152.739 145.219 137.680 130.125 122.560 114.997 107.454 99.951 92.511 85.159 77.919 70.813 818.933 743.472 678.100 620.981 570.588 525.723 485.443 448.999 415.787 385.317 357.188 331.064 306.662 283.735 262.064 221.661 213.942 206.314 198.765 191.281 183.850 176.460 169.100 161.759 154.430 147.104 139.779 132.455 125.134 117.825 110.540 103.292 96.100 88.982 81.960 75.050 822.141 746.369 680.801 623.551 573.076 528.169 487.886 451.476 418.341 387.991 360.028 334.124 310.003 287.432 266.212 227.137 219.779 212.552 205.449 198.462 191.584 184.809 178.130 171.541 165.037 158.614 152.266 145.991 139.785 133.646 127.573 121.564 115.619 109.740 103.925 98.178 825.209 749.134 683.372 625.989 575.425 530.465 490.160 453.761 420.666 390.390 362.534 336.771 312.827 290.475 269.519 231.146 223.962 216.922 210.021 203.251 196.605 190.079 183.666 177.361 171.159 165.055 159.046 153.127 147.295 141.547 135.879 130.289 124.774 119.334 113.965 108.667 828.164 751.790 685.836 628.319 577.662 532.641 492.304 455.898 422.822 392.590 364.805 339.137 315.315 293.109 272.328 234.400 227.322 220.395 213.613 206.969 200.456 194.070 187.805 181.655 175.615 169.682 163.851 158.117 152.477 146.927 141.465 136.087 130.790 125.571 120.429 115.361 831.029 754.355 688.210 630.559 579.807 534.720 494.342 457.917 424.845 394.638 366.898 341.296 317.559 295.459 274.802 237.183 230.177 223.326 216.623 210.062 203.637 197.342 191.171 185.121 179.184 173.358 167.638 162.019 156.498 151.071 145.734 140.485 135.320 130.237 125.232 120.303 833.822 756.846 690.508 632.723 581.873 536.717 496.292 459.842 426.762 396.566 368.854 343.297 319.621 297.597 277.031 239.637 232.683 225.886 219.240 212.739 206.375 200.144 194.040 188.059 182.194 176.442 170.797 165.257 159.817 154.472 149.221 144.059 138.983 133.989 129.077 124.241 836.556 759.275 692.742 634.820 583.872 538.644 498.169 461.686 428.591 398.395 370.698 345.171 321.538 299.571 279.073 241.848 234.933 228.177 221.573 215.115 208.797 202.614 196.559 190.628 184.815 179.116 173.527 168.044 162.662 157.377 152.186 147.086 142.073 137.145 132.297 127.528 839.241 761.652 694.921 636.861 585.813 540.512 499.983 463.463 430.347 400.142 372.451 346.942 323.339 301.412 280.966 243.870 236.984 230.259 223.688 217.264 210.981 204.833 198.815 192.922 187.149 181.491 175.943 170.502 165.163 159.923 154.778 149.724 144.758 139.876 135.077 130.357 99999.999 763.985 697.051 638.852 587.703 542.326 501.741 465.181 432.038 401.821 374.127 348.627 325.044 303.146 282.738 245.741 238.879 232.178 225.631 219.233 212.977 206.857 200.868 195.004 189.261 183.634 178.119 172.710 167.404 162.198 157.087 152.068 147.137 142.292 137.529 132.846 H2As3S6- H2As3S6(-) P-T:All Charge =-1. Radius(Å) = 1.81 Alk. = 0.000 Ref: Shock07 4 8.000 1 3.000 25 6.000 6 -9.000 2 -109.002 -100.661 -94.016 -88.657 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -109.002 -100.661 -94.016 -88.657 -84.315 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -109.001 -100.661 -94.016 -88.657 -84.315 -80.801 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -108.973 -100.694 -94.055 -88.680 -84.309 -80.754 -77.882 -75.593 -73.819 -72.516 -71.674 -71.315 -71.521 -72.509 -75.086 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -108.969 -100.703 -94.066 -88.687 -84.309 -80.745 -77.860 -75.555 -73.761 -72.431 -71.547 -71.124 -71.221 -72.001 -74.023 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -108.967 -100.714 -94.077 -88.695 -84.309 -80.736 -77.839 -75.519 -73.705 -72.349 -71.428 -70.946 -70.947 -71.555 -73.183 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-76.734 -79.089 -82.345 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -108.968 -100.762 -94.127 -88.729 -84.317 -80.708 -77.766 -75.391 -73.507 -72.060 -71.011 -70.343 -70.054 -70.179 -70.856 -72.891 -73.853 -75.076 -76.651 -78.698 -81.334 -84.615 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -108.971 -100.775 -94.141 -88.738 -84.320 -80.703 -77.751 -75.363 -73.463 -71.995 -70.920 -70.214 -69.870 -69.911 -70.436 -72.194 -72.971 -73.929 -75.113 -76.584 -78.410 -80.649 -83.324 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -108.975 -100.789 -94.155 -88.748 -84.324 -80.698 -77.736 -75.335 -73.420 -71.933 -70.834 -70.093 -69.700 -69.666 -70.062 -71.611 -72.262 -73.048 -73.998 -75.143 -76.524 -78.180 -80.138 -82.405 -84.949 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -108.980 -100.804 -94.169 -88.759 -84.328 -80.694 -77.722 -75.309 -73.379 -71.874 -70.751 -69.979 -69.542 -69.443 -69.729 -71.108 -71.665 -72.331 -73.122 -74.059 -75.166 -76.467 -77.984 -79.730 -81.700 -83.871 -86.196 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -108.986 -100.819 -94.184 -88.770 -84.332 -80.691 -77.709 -75.284 -73.340 -71.818 -70.672 -69.871 -69.395 -69.239 -69.433 -70.664 -71.148 -71.723 -72.399 -73.190 -74.111 -75.179 -76.408 -77.809 -79.386 -81.130 -83.021 -85.024 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -108.993 -100.835 -94.199 -88.781 -84.337 -80.688 -77.696 -75.261 -73.303 -71.763 -70.597 -69.769 -69.257 -69.052 -69.168 -70.266 -70.691 -71.194 -71.782 -72.464 -73.252 -74.154 -75.183 -76.346 -77.648 -79.085 -80.649 -82.321 -84.075 -85.880 99999.999 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Radius(Å) = 1.81 Alk. = 0.000 Ref: Shock07 5 14.000 1 3.000 25 -12.000 31 -9.000 2 6.000 4 803.591 729.240 664.620 608.025 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 803.591 729.240 664.620 608.025 557.978 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 803.601 729.249 664.628 608.033 557.986 513.306 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 803.620 729.267 664.645 608.049 558.002 513.322 473.066 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 803.651 729.296 664.672 608.075 558.028 513.348 473.094 436.504 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 803.702 729.342 664.716 608.118 558.070 513.391 473.138 436.551 402.997 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 803.778 729.412 664.781 608.181 558.133 513.455 473.205 436.622 403.076 372.009 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 803.887 729.511 664.875 608.272 558.223 513.546 473.299 436.724 403.188 372.139 343.043 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 804.037 729.648 665.005 608.397 558.346 513.671 473.429 436.862 403.342 372.317 343.263 315.613 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 804.238 729.831 665.178 608.564 558.511 513.838 473.602 437.047 403.545 372.552 343.552 316.001 289.184 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 804.500 730.070 665.403 608.782 558.726 514.055 473.827 437.286 403.808 372.854 343.920 316.489 289.914 262.995 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 804.836 730.376 665.692 609.061 559.002 514.332 474.114 437.591 404.142 373.234 344.380 317.088 290.783 264.522 235.106 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 805.096 730.613 665.915 609.277 559.214 514.546 474.335 437.825 404.397 373.523 344.725 317.532 291.409 265.547 237.751 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 805.467 730.952 666.234 609.584 559.517 514.851 474.648 438.155 404.756 373.929 345.206 318.141 292.248 266.853 240.426 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 805.836 731.287 666.550 609.889 559.816 515.152 474.957 438.481 405.109 374.324 345.670 318.720 293.026 268.010 242.505 172.167 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 806.202 731.621 666.864 610.191 560.113 515.449 475.262 438.801 405.454 374.709 346.118 319.271 293.752 269.054 244.244 191.895 174.230 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 806.566 731.952 667.175 610.490 560.407 515.744 475.564 439.117 405.793 375.084 346.552 319.798 294.433 270.005 245.749 197.692 185.426 170.675 152.118 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 806.927 732.280 667.484 610.787 560.698 516.035 475.861 439.428 406.126 375.452 346.972 320.302 295.074 270.878 247.077 201.069 190.528 178.963 165.823 150.549 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 807.286 732.607 667.791 611.082 560.987 516.323 476.155 439.734 406.453 375.811 347.380 320.787 295.679 271.685 248.263 203.489 193.791 183.573 172.585 160.527 147.137 132.365 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 807.643 732.931 668.095 611.374 561.273 516.609 476.446 440.037 406.775 376.162 347.777 321.252 296.253 272.433 249.331 205.398 196.206 186.725 176.820 166.330 155.083 142.952 129.931 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 807.998 733.253 668.398 611.664 561.557 516.892 476.734 440.335 407.092 376.507 348.163 321.701 296.797 273.130 250.297 206.989 198.138 189.124 179.865 170.263 160.213 149.617 138.416 126.624 114.345 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 808.350 733.573 668.698 611.952 561.838 517.172 477.018 440.630 407.404 376.844 348.539 322.134 297.316 273.780 251.176 208.361 199.759 191.071 182.240 173.204 163.894 154.242 144.194 133.725 122.859 111.672 100.286 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 808.701 733.891 668.996 612.238 562.117 517.449 477.299 440.921 407.711 377.176 348.906 322.553 297.810 274.389 251.977 209.574 201.163 192.716 184.193 175.549 166.737 157.708 148.422 138.848 128.982 118.851 108.514 98.059 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 809.049 734.208 669.293 612.522 562.394 517.725 477.578 441.208 408.013 377.501 349.265 322.959 298.284 274.962 252.711 210.665 202.406 194.147 185.855 177.500 169.045 160.455 151.699 142.751 133.598 124.245 114.720 105.071 95.363 85.671 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 809.395 734.522 669.587 612.803 562.669 517.997 477.853 441.492 408.312 377.821 349.615 323.353 298.738 275.503 253.386 211.661 203.526 195.417 187.308 179.173 170.987 162.723 154.354 145.860 137.228 128.454 119.548 110.538 101.462 92.372 83.322 99999.999 99999.999 99999.999 99999.999 99999.999 809.739 734.834 669.879 613.083 562.941 518.268 478.126 441.773 408.606 378.136 349.959 323.735 299.174 276.015 254.011 212.578 204.548 196.562 188.600 180.642 172.667 164.652 156.577 148.426 140.186 131.850 123.421 114.912 106.348 97.762 89.193 80.686 72.282 99999.999 99999.999 99999.999 810.082 735.145 670.170 613.361 563.212 518.536 478.397 442.050 408.896 378.445 350.295 324.108 299.596 276.503 254.594 213.431 205.489 197.607 189.768 181.954 174.148 166.331 158.488 150.603 142.666 134.669 126.612 118.501 110.349 102.179 94.018 85.898 77.855 69.921 99999.999 99999.999 810.422 735.453 670.459 613.637 563.481 518.802 478.665 442.325 409.183 378.750 350.625 324.471 300.004 276.971 255.143 214.229 206.364 198.571 190.836 183.142 175.475 167.820 160.163 152.491 144.795 137.068 129.305 121.511 113.693 105.866 98.047 90.261 82.535 74.895 67.368 59.979 810.761 735.760 670.746 613.912 563.748 519.066 478.930 442.597 409.466 379.051 350.949 324.827 300.400 277.421 255.665 214.980 207.182 199.467 191.820 184.228 176.679 169.158 161.655 154.157 146.657 139.147 131.624 124.088 116.543 108.998 101.466 93.965 86.514 79.135 71.850 64.680 814.053 738.742 673.531 616.566 566.321 521.600 481.466 445.175 412.130 381.847 353.928 328.046 303.927 281.339 260.079 220.860 213.461 206.190 199.038 191.998 185.063 178.226 171.480 164.820 158.240 151.735 145.302 138.936 132.635 126.396 120.218 114.101 108.044 102.048 96.114 90.245 817.198 741.585 676.180 619.082 568.749 523.976 483.825 447.548 414.552 384.351 356.550 330.823 306.899 284.549 263.579 225.131 217.923 210.859 203.929 197.128 190.449 183.887 177.435 171.088 164.842 158.691 152.632 146.661 140.774 134.968 129.240 123.588 118.010 112.502 107.065 101.696 820.223 744.313 678.716 621.485 571.059 526.228 486.045 449.766 416.793 386.643 358.921 333.299 309.508 287.319 266.541 228.581 221.490 214.549 207.750 201.087 194.555 188.146 181.856 175.680 169.613 163.649 157.786 152.019 146.343 140.757 135.256 129.837 124.498 119.236 114.049 108.934 823.154 746.947 681.158 623.793 573.272 528.376 488.155 451.861 418.895 388.774 361.104 335.555 311.858 289.785 269.143 231.521 224.509 217.650 210.939 204.367 197.930 191.621 185.436 179.369 173.414 167.569 161.827 156.186 150.641 145.189 139.826 134.549 129.355 124.241 119.205 114.243 826.010 749.503 683.521 626.021 575.404 530.439 490.173 453.854 420.884 390.778 363.140 337.642 314.013 292.024 271.482 234.107 227.152 220.353 213.703 207.197 200.827 194.589 188.476 182.484 176.608 170.843 165.185 159.630 154.173 148.812 143.542 138.360 133.263 128.248 123.313 118.454 828.803 751.994 685.817 628.180 577.465 532.429 492.113 455.764 422.781 392.678 365.058 339.595 316.015 294.088 273.621 236.431 229.519 222.765 216.162 209.703 203.383 197.197 191.138 185.201 179.382 173.676 168.078 162.585 157.192 151.895 146.692 141.578 136.550 131.606 126.742 121.955 831.546 754.430 688.055 630.280 579.464 534.355 493.987 457.602 424.599 394.491 366.880 341.439 317.893 296.012 275.601 238.554 231.674 224.954 218.386 211.965 205.683 199.536 193.517 187.622 181.846 176.184 170.632 165.185 159.839 154.591 149.437 144.374 139.397 134.504 129.693 124.960 99999.999 756.821 690.243 632.327 581.411 536.226 495.802 459.379 426.351 396.231 368.621 343.191 319.668 297.821 277.453 240.515 233.661 226.967 220.427 214.034 207.782 201.665 195.678 189.815 184.072 178.444 172.927 167.515 162.206 156.995 151.878 146.853 141.915 137.062 132.290 127.597 H3As3S6,aq H3As3S6(0) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 4 9.000 1 3.000 25 6.000 6 -9.000 2 -112.856 -104.241 -97.353 -91.778 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -112.856 -104.241 -97.353 -91.778 -87.244 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -112.855 -104.241 -97.353 -91.779 -87.244 -83.558 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -112.855 -104.242 -97.353 -91.779 -87.244 -83.557 -80.583 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -112.854 -104.242 -97.354 -91.779 -87.243 -83.556 -80.581 -78.219 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -112.852 -104.243 -97.355 -91.779 -87.243 -83.554 -80.577 -78.213 -76.397 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -112.850 -104.244 -97.356 -91.780 -87.242 -83.551 -80.571 -78.203 -76.382 -75.078 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -112.847 -104.245 -97.359 -91.781 -87.241 -83.547 -80.562 -78.189 -76.361 -75.047 -74.257 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -112.843 -104.247 -97.361 -91.782 -87.239 -83.541 -80.551 -78.171 -76.333 -75.005 -74.193 -73.965 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -112.838 -104.251 -97.366 -91.784 -87.237 -83.534 -80.536 -78.147 -76.296 -74.950 -74.110 -73.834 -74.274 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -112.832 -104.255 -97.371 -91.787 -87.235 -83.524 -80.518 -78.116 -76.249 -74.880 -74.006 -73.672 -74.001 -75.357 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -112.825 -104.261 -97.379 -91.791 -87.233 -83.513 -80.494 -78.077 -76.191 -74.794 -73.878 -73.474 -73.680 -74.761 -77.862 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -112.820 -104.267 -97.385 -91.795 -87.231 -83.505 -80.477 -78.049 -76.148 -74.730 -73.783 -73.330 -73.450 -74.359 -76.859 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -112.814 -104.275 -97.394 -91.800 -87.230 -83.493 -80.453 -78.009 -76.087 -74.642 -73.654 -73.136 -73.146 -73.848 -75.799 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -112.810 -104.284 -97.404 -91.806 -87.228 -83.483 -80.431 -77.971 -76.030 -74.558 -73.532 -72.955 -72.869 -73.396 -74.955 -85.078 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -112.807 -104.293 -97.414 -91.812 -87.228 -83.473 -80.409 -77.935 -75.975 -74.478 -73.417 -72.786 -72.613 -72.993 -74.242 -78.433 -82.055 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -112.805 -104.303 -97.425 -91.819 -87.228 -83.464 -80.389 -77.900 -75.923 -74.402 -73.308 -72.627 -72.378 -72.629 -73.624 -76.460 -78.243 -80.978 -85.250 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -112.804 -104.314 -97.436 -91.826 -87.229 -83.456 -80.370 -77.867 -75.872 -74.330 -73.204 -72.479 -72.161 -72.300 -73.082 -75.278 -76.479 -78.110 -80.381 -83.546 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -112.804 -104.325 -97.448 -91.834 -87.230 -83.448 -80.351 -77.836 -75.824 -74.260 -73.106 -72.339 -71.960 -72.001 -72.602 -74.417 -75.328 -76.495 -78.006 -79.981 -82.542 -85.753 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -112.806 -104.337 -97.460 -91.842 -87.231 -83.442 -80.334 -77.805 -75.778 -74.194 -73.012 -72.208 -71.773 -71.729 -72.176 -73.730 -74.463 -75.373 -76.505 -77.918 -79.680 -81.855 -84.468 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -112.808 -104.349 -97.472 -91.850 -87.234 -83.435 -80.318 -77.776 -75.733 -74.130 -72.923 -72.084 -71.600 -71.480 -71.797 -73.154 -73.765 -74.509 -75.412 -76.508 -77.836 -79.435 -81.336 -83.547 -86.041 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -112.812 -104.362 -97.485 -91.859 -87.236 -83.430 -80.302 -77.749 -75.691 -74.069 -72.838 -71.968 -71.439 -71.254 -71.459 -72.656 -73.175 -73.802 -74.551 -75.445 -76.505 -77.756 -79.222 -80.917 -82.837 -84.960 -87.243 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -112.816 -104.376 -97.498 -91.869 -87.239 -83.425 -80.287 -77.722 -75.650 -74.010 -72.757 -71.857 -71.289 -71.047 -71.159 -72.215 -72.664 -73.201 -73.839 -74.590 -75.469 -76.493 -77.676 -79.030 -80.560 -82.257 -84.103 -86.066 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -112.822 -104.390 -97.512 -91.878 -87.243 -83.421 -80.273 -77.697 -75.610 -73.954 -72.680 -71.753 -71.149 -70.857 -70.891 -71.820 -72.210 -72.678 -73.230 -73.875 -74.623 -75.486 -76.473 -77.593 -78.850 -80.244 -81.765 -83.395 -85.110 -86.878 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -112.829 -104.405 -97.526 -91.888 -87.247 -83.417 -80.260 -77.672 -75.573 -73.900 -72.606 -71.654 -71.018 -70.682 -70.651 -71.460 -71.802 -72.212 -72.696 -73.258 -73.908 -74.650 -75.494 -76.444 -77.505 -78.677 -79.956 -81.332 -82.789 -84.307 -85.862 99999.999 99999.999 99999.999 99999.999 99999.999 -112.836 -104.420 -97.541 -91.899 -87.251 -83.414 -80.248 -77.649 -75.536 -73.848 -72.535 -71.560 -70.894 -70.520 -70.435 -71.129 -71.431 -71.793 -72.220 -72.716 -73.286 -73.936 -74.670 -75.492 -76.406 -77.413 -78.509 -79.689 -80.943 -82.258 -83.615 -84.998 -86.385 99999.999 99999.999 99999.999 -112.845 -104.436 -97.555 -91.909 -87.256 -83.411 -80.236 -77.626 -75.501 -73.798 -72.467 -71.470 -70.778 -70.370 -70.240 -70.823 -71.089 -71.411 -71.790 -72.231 -72.737 -73.312 -73.959 -74.682 -75.482 -76.360 -77.315 -78.343 -79.436 -80.587 -81.782 -83.006 -84.246 -85.486 99999.999 99999.999 -112.854 -104.452 -97.571 -91.920 -87.261 -83.409 -80.225 -77.605 -75.467 -73.749 -72.402 -71.384 -70.667 -70.230 -70.061 -70.538 -70.773 -71.059 -71.398 -71.792 -72.245 -72.758 -73.335 -73.977 -74.686 -75.462 -76.305 -77.212 -78.177 -79.195 -80.255 -81.348 -82.461 -83.582 -84.699 -85.799 -112.865 -104.469 -97.586 -91.932 -87.266 -83.407 -80.215 -77.584 -75.435 -73.703 -72.338 -71.302 -70.562 -70.097 -69.893 -70.272 -70.479 -70.734 -71.037 -71.391 -71.798 -72.259 -72.777 -73.353 -73.987 -74.681 -75.434 -76.242 -77.104 -78.012 -78.962 -79.944 -80.949 -81.967 -82.988 -84.001 -113.016 -104.662 -97.761 -92.064 -87.342 -83.415 -80.144 -77.422 -75.168 -73.314 -71.810 -70.614 -69.690 -69.010 -68.554 -68.253 -68.287 -68.350 -68.444 -68.568 -68.721 -68.904 -69.117 -69.358 -69.629 -69.928 -70.254 -70.608 -70.987 -71.391 -71.819 -72.269 -72.739 -73.227 -73.731 -74.249 -113.243 -104.899 -97.969 -92.226 -87.449 -83.461 -80.121 -77.324 -74.983 -73.033 -71.422 -70.105 -69.047 -68.219 -67.596 -66.895 -66.834 -66.798 -66.786 -66.798 -66.834 -66.892 -66.973 -67.076 -67.200 -67.345 -67.511 -67.696 -67.900 -68.123 -68.364 -68.622 -68.896 -69.186 -69.490 -69.808 -113.530 -105.174 -98.204 -92.414 -87.584 -83.538 -80.137 -77.273 -74.859 -72.829 -71.130 -69.717 -68.554 -67.613 -66.866 -65.882 -65.758 -65.657 -65.577 -65.518 -65.480 -65.462 -65.463 -65.483 -65.521 -65.577 -65.651 -65.741 -65.848 -65.970 -66.108 -66.261 -66.428 -66.609 -66.803 -67.010 -113.867 -105.480 -98.466 -92.625 -87.742 -83.642 -80.184 -77.260 -74.782 -72.684 -70.910 -69.417 -68.169 -67.135 -66.290 -65.090 -64.919 -64.769 -64.639 -64.529 -64.438 -64.366 -64.311 -64.273 -64.253 -64.248 -64.260 -64.287 -64.328 -64.385 -64.455 -64.539 -64.636 -64.745 -64.868 -65.002 -114.244 -105.814 -98.749 -92.856 -87.921 -83.768 -80.257 -77.278 -74.743 -72.584 -70.746 -69.185 -67.863 -66.752 -65.827 -64.451 -64.242 -64.055 -63.886 -63.736 -63.605 -63.491 -63.394 -63.313 -63.248 -63.199 -63.165 -63.145 -63.139 -63.147 -63.168 -63.202 -63.249 -63.307 -63.378 -63.459 -114.653 -106.171 -99.053 -93.107 -88.119 -83.915 -80.353 -77.323 -74.736 -72.522 -70.627 -69.006 -67.621 -66.444 -65.450 -63.927 -63.688 -63.468 -63.268 -63.086 -62.922 -62.775 -62.644 -62.529 -62.430 -62.345 -62.275 -62.218 -62.176 -62.146 -62.130 -62.126 -62.134 -62.154 -62.185 -62.227 -115.091 -106.547 -99.373 -93.374 -88.334 -84.080 -80.469 -77.390 -74.754 -72.492 -70.545 -68.871 -67.431 -66.196 -65.141 -63.492 -63.227 -62.981 -62.754 -62.545 -62.354 -62.179 -62.020 -61.877 -61.749 -61.636 -61.536 -61.451 -61.379 -61.319 -61.273 -61.238 -61.216 -61.205 -61.205 -61.216 99999.999 -106.940 -99.709 -93.656 -88.565 -84.261 -80.603 -77.478 -74.796 -72.487 -70.494 -68.771 -67.282 -65.996 -64.888 -63.129 -62.841 -62.573 -62.323 -62.091 -61.876 -61.678 -61.495 -61.329 -61.177 -61.039 -60.915 -60.805 -60.709 -60.625 -60.553 -60.494 -60.446 -60.410 -60.385 -60.372 H3As3S6,aq H3As3S6(0) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 5 15.000 1 3.000 25 -12.000 31 -9.000 2 6.000 4 799.737 725.660 661.283 604.903 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 799.737 725.660 661.283 604.903 555.048 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 799.747 725.670 661.291 604.912 555.057 510.549 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 799.766 725.687 661.308 604.927 555.072 510.564 470.464 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 799.798 725.716 661.335 604.954 555.099 510.591 470.492 434.041 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 799.849 725.763 661.379 604.997 555.141 510.634 470.536 434.088 400.660 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 799.925 725.832 661.445 605.061 555.204 510.698 470.603 434.160 400.740 369.786 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 800.035 725.932 661.540 605.152 555.295 510.790 470.698 434.262 400.852 369.917 340.925 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 800.186 726.070 661.670 605.278 555.419 510.915 470.829 434.401 401.007 370.096 341.146 313.588 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 800.387 726.254 661.843 605.446 555.585 511.083 471.003 434.587 401.212 370.332 341.436 313.978 287.246 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 800.650 726.494 662.070 605.665 555.801 511.301 471.229 434.827 401.476 370.636 341.806 314.468 287.979 261.141 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 800.988 726.802 662.361 605.945 556.078 511.581 471.517 435.134 401.812 371.019 342.268 315.071 288.850 262.669 233.345 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 801.249 727.040 662.585 606.162 556.292 511.796 471.739 435.369 402.068 371.309 342.616 315.517 289.480 263.697 235.978 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 801.622 727.380 662.906 606.471 556.596 512.102 472.054 435.702 402.430 371.717 343.100 316.130 290.323 265.007 238.651 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 801.993 727.718 663.223 606.777 556.897 512.405 472.365 436.029 402.784 372.115 343.566 316.711 291.105 266.169 240.733 170.972 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 802.361 728.053 663.539 607.081 557.195 512.704 472.672 436.352 403.132 372.502 344.016 317.266 291.835 267.218 242.478 190.481 172.955 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 802.726 728.385 663.852 607.382 557.491 513.000 472.975 436.669 403.473 372.880 344.453 317.795 292.519 268.174 243.989 196.215 184.030 169.383 150.940 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 803.089 728.716 664.162 607.680 557.784 513.293 473.275 436.982 403.808 373.249 344.875 318.303 293.164 269.052 245.324 199.562 189.080 177.587 164.532 149.347 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 803.450 729.044 664.470 607.977 558.074 513.583 473.570 437.290 404.137 373.610 345.286 318.790 293.773 269.863 246.517 201.964 192.315 182.154 171.231 159.244 145.929 131.227 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 803.808 729.370 664.776 608.270 558.362 513.870 473.863 437.594 404.460 373.964 345.685 319.259 294.350 270.615 247.591 203.862 194.714 185.280 175.429 164.996 153.812 141.747 128.788 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 804.164 729.693 665.080 608.562 558.647 514.154 474.152 437.894 404.779 374.310 346.073 319.710 294.897 271.315 248.563 205.445 196.635 187.664 178.450 168.898 158.901 148.362 137.218 125.482 113.253 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 804.518 730.015 665.382 608.851 558.930 514.436 474.438 438.190 405.092 374.650 346.451 320.146 295.419 271.969 249.446 206.813 198.249 189.600 180.810 171.819 162.555 152.953 142.956 132.539 121.723 110.583 99.239 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 804.870 730.335 665.682 609.139 559.210 514.715 474.721 438.483 405.401 374.983 346.821 320.567 295.916 272.582 250.251 208.023 199.648 191.237 182.752 174.148 165.378 156.394 147.154 137.627 127.809 117.724 107.431 97.017 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 805.220 730.652 665.980 609.424 559.489 514.992 475.001 438.772 405.705 375.311 347.181 320.975 296.392 273.157 250.988 209.112 200.887 192.663 184.407 176.089 167.673 159.124 150.410 141.504 132.395 123.087 113.605 103.997 94.329 84.672 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 805.568 730.968 666.276 609.707 559.765 515.266 475.278 439.058 406.005 375.632 347.534 321.371 296.848 273.701 251.666 210.106 202.005 193.929 185.854 177.755 169.606 161.378 153.048 144.594 136.003 127.270 118.406 109.436 100.400 91.347 82.333 99999.999 99999.999 99999.999 99999.999 99999.999 805.914 731.282 666.570 609.989 560.039 515.538 475.552 439.340 406.301 375.949 347.879 321.755 297.287 274.215 252.294 211.023 203.025 195.072 187.143 179.219 171.278 163.298 155.260 147.146 138.943 130.646 122.255 113.786 105.260 96.711 88.179 79.706 71.336 99999.999 99999.999 99999.999 806.258 731.594 666.862 610.268 560.311 515.807 475.824 439.619 406.594 376.260 348.217 322.130 297.710 274.705 252.879 211.876 203.966 196.116 188.309 180.527 172.753 164.970 157.161 149.312 141.410 133.450 125.429 117.354 109.240 101.106 92.980 84.896 76.886 68.985 99999.999 99999.999 806.600 731.904 667.152 610.546 560.581 516.075 476.094 439.895 406.882 376.567 348.549 322.495 298.120 275.175 253.430 212.674 204.840 197.078 189.374 181.712 174.077 166.454 158.829 151.191 143.529 135.836 128.108 120.349 112.566 104.773 96.990 89.238 81.545 73.938 66.442 59.084 806.940 732.213 667.441 610.821 560.849 516.340 476.361 440.169 407.167 376.869 348.875 322.853 298.519 275.627 253.954 213.426 205.659 197.974 190.357 182.796 175.278 167.788 160.316 152.851 145.383 137.906 130.415 122.912 115.401 107.890 100.392 92.924 85.506 78.159 70.905 63.766 810.247 735.209 670.240 613.490 563.436 518.888 478.910 442.761 409.846 379.681 351.871 326.090 302.065 279.564 258.387 219.319 211.949 204.706 197.582 190.569 183.661 176.851 170.131 163.497 156.943 150.464 144.056 137.715 131.439 125.225 119.072 112.979 106.946 100.974 95.065 89.220 813.404 738.065 672.901 616.018 565.877 521.277 481.282 445.148 412.281 382.199 354.508 328.883 305.053 282.791 261.904 223.607 216.428 209.391 202.488 195.714 189.061 182.524 176.098 169.776 163.554 157.427 151.392 145.444 139.580 133.797 128.091 122.461 116.903 111.417 106.001 100.653 816.442 740.805 675.450 618.433 568.199 523.540 483.514 447.378 414.535 384.505 356.893 331.374 307.677 285.578 264.883 227.074 220.011 213.098 206.326 199.690 193.183 186.800 180.535 174.384 168.340 162.401 156.561 150.816 145.163 139.598 134.119 128.721 123.403 118.161 112.994 107.899 819.385 743.451 677.904 620.753 570.424 525.700 485.635 449.483 416.648 386.648 359.088 333.643 310.041 288.057 267.499 230.029 223.046 216.215 209.531 202.986 196.575 190.292 184.132 178.089 172.158 166.336 160.618 154.999 149.477 144.046 138.704 133.448 128.275 123.181 118.165 113.223 822.252 746.018 680.278 622.992 572.566 527.773 487.663 451.488 418.648 388.662 361.136 335.742 312.209 290.310 269.852 232.630 225.704 218.933 212.311 205.831 199.488 193.275 187.187 181.220 175.368 169.627 163.992 158.460 153.025 147.686 142.437 137.276 132.200 127.205 122.290 117.450 825.056 748.520 682.584 625.161 574.637 529.773 489.614 453.407 420.555 390.572 363.065 337.705 314.222 292.385 272.003 234.968 228.084 221.358 214.783 208.351 202.058 195.897 189.863 183.952 178.157 172.475 166.900 161.430 156.059 150.785 145.603 140.510 135.503 130.579 125.735 120.968 827.809 750.967 684.833 627.271 576.647 531.709 491.497 455.255 422.383 392.396 364.897 339.559 316.110 294.320 273.995 237.103 230.252 223.560 217.020 210.626 204.371 198.249 192.256 186.387 180.635 174.997 169.468 164.044 158.721 153.495 148.363 143.321 138.365 133.493 128.701 123.988 99999.999 753.369 687.031 629.328 578.602 533.590 493.322 457.041 424.144 394.145 366.647 341.321 317.896 296.139 275.857 239.075 232.250 225.585 219.073 212.707 206.482 200.391 194.429 188.592 182.874 177.270 171.776 166.388 161.101 155.913 150.818 145.814 140.897 136.064 131.313 126.639 Au+3 Au(+3) P-T:All Charge = 3. Radius(Å) = 3.46 Alk. = 0.000 Ref: Shock07 5 2.250 1 -1.000 2 -0.250 6 1.000 19 0.250 4 41.258 38.930 36.932 35.201 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.258 38.930 36.932 35.201 33.688 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.258 38.929 36.931 35.200 33.688 32.358 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.257 38.928 36.930 35.199 33.687 32.357 31.182 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.255 38.926 36.928 35.197 33.685 32.355 31.180 30.139 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.252 38.924 36.926 35.194 33.682 32.352 31.177 30.136 29.211 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.248 38.919 36.921 35.190 33.678 32.348 31.173 30.131 29.206 28.383 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.242 38.913 36.915 35.184 33.672 32.342 31.167 30.125 29.199 28.376 27.649 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.235 38.905 36.907 35.176 33.663 32.333 31.158 30.116 29.189 28.365 27.637 26.998 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.224 38.893 36.896 35.165 33.652 32.322 31.146 30.104 29.176 28.351 27.621 26.979 26.410 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.210 38.879 36.881 35.150 33.638 32.308 31.132 30.088 29.160 28.333 27.600 26.954 26.384 25.840 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.193 38.860 36.862 35.132 33.620 32.289 31.113 30.068 29.138 28.310 27.574 26.923 26.348 25.823 25.170 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.179 38.846 36.848 35.118 33.605 32.275 31.098 30.053 29.122 28.293 27.554 26.899 26.320 25.799 25.286 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.160 38.826 36.828 35.097 33.585 32.255 31.077 30.032 29.100 28.268 27.526 26.866 26.279 25.756 25.306 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.141 38.806 36.808 35.078 33.566 32.235 31.057 30.010 29.077 28.244 27.499 26.833 26.239 25.708 25.269 19.213 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.123 38.786 36.788 35.058 33.546 32.215 31.037 29.990 29.055 28.220 27.472 26.802 26.200 25.660 25.212 22.129 20.537 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.104 38.766 36.768 35.039 33.527 32.196 31.017 29.969 29.034 28.197 27.446 26.771 26.162 25.612 25.147 22.835 22.052 20.927 19.427 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.086 38.747 36.749 35.019 33.508 32.177 30.998 29.949 29.013 28.174 27.421 26.742 26.126 25.567 25.083 23.153 22.626 21.947 21.064 19.974 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.069 38.728 36.730 35.000 33.489 32.158 30.979 29.930 28.992 28.152 27.397 26.714 26.092 25.524 25.021 23.331 22.920 22.429 21.828 21.096 20.239 19.309 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.051 38.709 36.711 34.982 33.471 32.140 30.960 29.910 28.972 28.131 27.373 26.687 26.060 25.484 24.964 23.441 23.095 22.700 22.241 21.702 21.075 20.365 19.603 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.034 38.691 36.692 34.963 33.452 32.121 30.941 29.891 28.952 28.109 27.350 26.661 26.030 25.447 24.912 23.513 23.207 22.869 22.491 22.062 21.574 21.022 20.415 19.769 19.111 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.017 38.672 36.674 34.945 33.434 32.103 30.923 29.872 28.932 28.089 27.328 26.636 26.002 25.413 24.867 23.560 23.281 22.981 22.654 22.292 21.891 21.444 20.951 20.418 19.856 19.281 18.709 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.000 38.654 36.655 34.927 33.416 32.085 30.905 29.854 28.913 28.068 27.306 26.612 25.975 25.383 24.828 23.591 23.331 23.057 22.764 22.447 22.103 21.726 21.314 20.868 20.391 19.892 19.381 18.866 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 40.984 38.636 36.637 34.909 33.399 32.068 30.887 29.835 28.894 28.048 27.284 26.589 25.950 25.355 24.794 23.610 23.365 23.110 22.841 22.556 22.250 21.921 21.567 21.185 20.776 20.345 19.895 19.433 18.965 18.497 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 40.967 38.618 36.619 34.891 33.381 32.050 30.870 29.817 28.875 28.029 27.264 26.567 25.927 25.330 24.765 23.622 23.388 23.146 22.895 22.632 22.355 22.061 21.747 21.413 21.056 20.679 20.284 19.873 19.451 19.022 18.590 99999.999 99999.999 99999.999 99999.999 99999.999 40.951 38.601 36.602 34.874 33.364 32.033 30.852 29.799 28.857 28.009 27.243 26.546 25.904 25.307 24.741 23.627 23.402 23.171 22.933 22.688 22.431 22.163 21.879 21.580 21.263 20.929 20.579 20.213 19.834 19.446 19.049 18.648 18.242 99999.999 99999.999 99999.999 40.935 38.583 36.584 34.857 33.347 32.016 30.835 29.782 28.839 27.990 27.223 26.525 25.883 25.285 24.720 23.628 23.409 23.187 22.960 22.727 22.487 22.237 21.977 21.704 21.418 21.118 20.804 20.476 20.135 19.784 19.423 19.054 18.679 18.299 99999.999 99999.999 40.919 38.566 36.567 34.839 33.330 31.999 30.818 29.764 28.821 27.971 27.204 26.505 25.862 25.265 24.701 23.625 23.412 23.196 22.978 22.755 22.527 22.293 22.050 21.798 21.536 21.262 20.977 20.680 20.372 20.053 19.724 19.387 19.042 18.691 18.335 17.972 40.904 38.549 36.550 34.822 33.313 31.982 30.801 29.747 28.803 27.953 27.185 26.485 25.842 25.245 24.683 23.620 23.411 23.201 22.989 22.775 22.557 22.334 22.105 21.869 21.626 21.373 21.111 20.839 20.558 20.267 19.967 19.658 19.342 19.018 18.689 18.353 40.757 38.387 36.386 34.661 33.153 31.824 30.643 29.586 28.638 27.782 27.006 26.300 25.654 25.057 24.502 23.491 23.301 23.115 22.931 22.751 22.573 22.397 22.223 22.051 21.880 21.710 21.540 21.371 21.202 21.033 20.864 20.694 20.523 20.352 20.179 20.004 40.626 38.239 36.235 34.512 33.006 31.679 30.498 29.441 28.489 27.629 26.849 26.137 25.485 24.885 24.329 23.326 23.140 22.959 22.782 22.608 22.439 22.273 22.111 21.951 21.795 21.642 21.491 21.344 21.198 21.055 20.915 20.776 20.640 20.506 20.373 20.242 40.505 38.101 36.095 34.372 32.869 31.543 30.364 29.307 28.354 27.491 26.707 25.990 25.334 24.729 24.169 23.164 22.979 22.798 22.622 22.450 22.283 22.119 21.959 21.803 21.651 21.502 21.356 21.214 21.075 20.939 20.806 20.676 20.549 20.425 20.304 20.185 40.394 37.971 35.962 34.240 32.739 31.416 30.238 29.182 28.228 27.364 26.577 25.857 25.196 24.587 24.024 23.012 22.826 22.645 22.469 22.296 22.129 21.965 21.805 21.650 21.498 21.349 21.205 21.064 20.926 20.792 20.660 20.532 20.408 20.286 20.167 20.052 40.289 37.847 35.835 34.114 32.616 31.295 30.119 29.063 28.111 27.245 26.456 25.734 25.070 24.457 23.890 22.872 22.685 22.503 22.325 22.152 21.983 21.819 21.658 21.502 21.349 21.201 21.056 20.914 20.776 20.641 20.510 20.382 20.257 20.135 20.016 19.901 40.191 37.730 35.714 33.994 32.498 31.179 30.005 28.951 27.999 27.134 26.344 25.619 24.953 24.337 23.767 22.742 22.554 22.370 22.192 22.017 21.848 21.682 21.521 21.363 21.210 21.060 20.914 20.771 20.632 20.497 20.365 20.236 20.110 19.987 19.867 19.751 40.096 37.616 35.597 33.878 32.384 31.067 29.895 28.843 27.892 27.027 26.237 25.512 24.843 24.225 23.652 22.622 22.432 22.248 22.068 21.893 21.722 21.555 21.393 21.234 21.079 20.929 20.781 20.638 20.498 20.361 20.228 20.098 19.971 19.847 19.726 19.608 99999.999 37.506 35.484 33.766 32.274 30.960 29.790 28.740 27.790 26.926 26.135 25.409 24.740 24.120 23.545 22.510 22.319 22.133 21.953 21.776 21.604 21.437 21.273 21.114 20.958 20.806 20.658 20.513 20.372 20.234 20.100 19.969 19.841 19.716 19.594 19.475 Au+3 Au(+3) P-T:All Charge = 3. Radius(Å) = 3.46 Alk. = 0.000 Ref: Shock07 4 2.000 1 -1.000 2 0.500 31 1.000 19 3.234 4.351 5.322 6.172 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.234 4.351 5.322 6.172 6.926 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.233 4.350 5.321 6.171 6.925 7.603 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.231 4.348 5.319 6.170 6.923 7.602 8.222 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.228 4.345 5.316 6.167 6.920 7.599 8.219 8.795 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.223 4.340 5.312 6.162 6.916 7.594 8.214 8.790 9.333 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.216 4.333 5.305 6.155 6.909 7.587 8.207 8.783 9.326 9.847 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.206 4.322 5.294 6.145 6.899 7.578 8.197 8.773 9.315 9.836 10.350 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.192 4.308 5.280 6.132 6.886 7.564 8.184 8.758 9.300 9.819 10.331 10.849 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.173 4.289 5.262 6.113 6.868 7.546 8.166 8.740 9.280 9.798 10.306 10.820 11.347 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.148 4.264 5.238 6.090 6.845 7.523 8.142 8.715 9.254 9.770 10.275 10.782 11.302 11.820 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.117 4.233 5.206 6.059 6.815 7.493 8.112 8.684 9.222 9.735 10.234 10.734 11.243 11.764 12.203 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.093 4.208 5.183 6.036 6.792 7.471 8.089 8.661 9.197 9.708 10.204 10.697 11.198 11.713 12.251 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.059 4.173 5.148 6.003 6.759 7.438 8.056 8.627 9.161 9.670 10.161 10.646 11.134 11.637 12.204 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.024 4.139 5.115 5.970 6.727 7.406 8.024 8.594 9.127 9.632 10.120 10.597 11.073 11.560 12.116 8.544 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.991 4.105 5.081 5.937 6.695 7.374 7.992 8.561 9.093 9.596 10.079 10.549 11.014 11.484 12.015 10.924 9.912 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.957 4.071 5.048 5.905 6.664 7.343 7.961 8.529 9.059 9.560 10.040 10.504 10.958 11.412 11.913 11.473 11.124 10.495 9.586 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.924 4.037 5.016 5.873 6.632 7.312 7.929 8.497 9.026 9.525 10.001 10.459 10.905 11.344 11.816 11.701 11.561 11.293 10.859 10.271 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.891 4.004 4.983 5.842 6.601 7.282 7.899 8.466 8.994 9.491 9.964 10.417 10.854 11.279 11.724 11.815 11.769 11.652 11.443 11.128 10.719 10.268 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.859 3.971 4.951 5.810 6.571 7.252 7.869 8.435 8.962 9.457 9.927 10.376 10.805 11.219 11.640 11.875 11.879 11.840 11.744 11.581 11.346 11.048 10.718 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.827 3.939 4.919 5.779 6.541 7.222 7.839 8.405 8.931 9.424 9.892 10.336 10.760 11.164 11.564 11.904 11.940 11.945 11.914 11.837 11.710 11.531 11.308 11.059 10.807 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.795 3.906 4.888 5.749 6.511 7.192 7.809 8.375 8.900 9.392 9.857 10.298 10.716 11.112 11.496 11.915 11.972 12.006 12.014 11.990 11.930 11.831 11.694 11.524 11.333 11.133 10.939 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.763 3.874 4.856 5.718 6.481 7.163 7.780 8.345 8.869 9.360 9.823 10.261 10.675 11.065 11.435 11.914 11.985 12.039 12.073 12.083 12.067 12.022 11.946 11.841 11.709 11.560 11.400 11.238 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.732 3.843 4.825 5.688 6.451 7.134 7.751 8.316 8.839 9.329 9.790 10.226 10.636 11.021 11.382 11.905 11.986 12.054 12.106 12.140 12.154 12.146 12.113 12.056 11.975 11.873 11.754 11.625 11.488 11.349 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.701 3.811 4.794 5.658 6.422 7.105 7.722 8.287 8.809 9.298 9.758 10.191 10.599 10.980 11.335 11.890 11.979 12.057 12.122 12.174 12.209 12.226 12.225 12.203 12.160 12.098 12.019 11.924 11.818 11.703 11.582 99999.999 99999.999 99999.999 99999.999 99999.999 2.670 3.780 4.764 5.629 6.393 7.077 7.694 8.258 8.780 9.268 9.726 10.158 10.564 10.943 11.294 11.871 11.966 12.051 12.127 12.190 12.241 12.278 12.299 12.303 12.290 12.260 12.214 12.152 12.076 11.989 11.891 11.785 11.670 99999.999 99999.999 99999.999 2.639 3.749 4.734 5.599 6.365 7.048 7.666 8.230 8.751 9.238 9.695 10.125 10.529 10.907 11.256 11.849 11.948 12.040 12.123 12.196 12.258 12.309 12.347 12.371 12.381 12.376 12.356 12.322 12.274 12.213 12.141 12.058 11.965 11.863 99999.999 99999.999 2.609 3.718 4.703 5.570 6.336 7.020 7.638 8.202 8.723 9.208 9.664 10.093 10.496 10.873 11.222 11.825 11.928 12.024 12.112 12.193 12.264 12.326 12.377 12.416 12.443 12.458 12.460 12.448 12.424 12.387 12.339 12.279 12.209 12.128 12.037 11.936 2.579 3.687 4.674 5.541 6.308 6.993 7.611 8.174 8.695 9.179 9.634 10.062 10.464 10.840 11.190 11.799 11.905 12.004 12.098 12.183 12.262 12.332 12.393 12.444 12.485 12.515 12.534 12.541 12.537 12.521 12.494 12.455 12.406 12.347 12.277 12.196 2.288 3.393 4.386 5.263 6.038 6.728 7.349 7.912 8.429 8.907 9.353 9.771 10.164 10.533 10.880 11.509 11.625 11.737 11.847 11.954 12.057 12.157 12.254 12.348 12.439 12.527 12.611 12.691 12.768 12.841 12.910 12.975 13.036 13.093 13.145 13.193 2.015 3.115 4.116 5.001 5.785 6.481 7.106 7.671 8.187 8.661 9.102 9.512 9.898 10.259 10.600 11.222 11.338 11.451 11.562 11.670 11.777 11.881 11.983 12.082 12.180 12.276 12.370 12.463 12.553 12.642 12.729 12.815 12.898 12.981 13.061 13.140 1.757 2.851 3.859 4.753 5.545 6.248 6.878 7.446 7.963 8.436 8.872 9.278 9.657 10.013 10.346 10.958 11.072 11.183 11.293 11.400 11.505 11.608 11.709 11.809 11.907 12.003 12.097 12.191 12.283 12.374 12.463 12.552 12.640 12.726 12.812 12.897 1.508 2.599 3.613 4.516 5.316 6.027 6.662 7.234 7.752 8.225 8.660 9.063 9.437 9.787 10.116 10.716 10.828 10.937 11.045 11.150 11.253 11.354 11.454 11.551 11.647 11.742 11.835 11.927 12.017 12.107 12.195 12.283 12.370 12.456 12.541 12.626 1.269 2.354 3.376 4.288 5.096 5.814 6.455 7.031 7.553 8.027 8.461 8.862 9.233 9.579 9.903 10.494 10.604 10.711 10.817 10.920 11.021 11.120 11.218 11.313 11.407 11.500 11.591 11.680 11.769 11.857 11.943 12.028 12.113 12.197 12.280 12.363 1.036 2.117 3.146 4.066 4.883 5.609 6.256 6.837 7.362 7.838 8.273 8.673 9.042 9.386 9.706 10.288 10.397 10.503 10.606 10.708 10.807 10.904 11.000 11.093 11.185 11.276 11.365 11.453 11.539 11.625 11.709 11.792 11.875 11.957 12.037 12.118 0.809 1.886 2.922 3.851 4.676 5.409 6.063 6.650 7.178 7.657 8.094 8.494 8.862 9.204 9.521 10.097 10.204 10.308 10.411 10.510 10.608 10.704 10.798 10.890 10.980 11.069 11.156 11.242 11.327 11.410 11.493 11.574 11.655 11.734 11.813 11.892 99999.999 1.659 2.703 3.642 4.475 5.216 5.876 6.468 7.001 7.483 7.921 8.322 8.691 9.031 9.347 9.918 10.024 10.127 10.228 10.326 10.423 10.517 10.610 10.700 10.789 10.877 10.962 11.047 11.130 11.212 11.293 11.373 11.451 11.529 11.606 11.683 AuCl,aq AuCl(0) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 2 1.000 3 1.000 19 -8.618 -7.920 -7.359 -6.901 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -8.618 -7.920 -7.359 -6.901 -6.525 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -8.618 -7.920 -7.359 -6.901 -6.524 -6.216 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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Radius(Å) = 1.81 Alk. = 0.000 Ref: Shock07 2 2.000 3 1.000 19 -10.435 -9.546 -8.845 -8.282 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -10.435 -9.546 -8.845 -8.282 -7.828 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -10.435 -9.545 -8.844 -8.281 -7.828 -7.464 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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-6.368 -6.334 -6.350 -6.422 -6.577 -6.877 -7.015 -7.188 -7.408 -7.694 -8.070 -8.555 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -10.247 -9.365 -8.668 -8.106 -7.649 -7.278 -6.979 -6.742 -6.560 -6.427 -6.342 -6.302 -6.309 -6.367 -6.496 -6.770 -6.886 -7.025 -7.194 -7.402 -7.660 -7.982 -8.376 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -10.233 -9.351 -8.654 -8.092 -7.635 -7.264 -6.963 -6.725 -6.541 -6.406 -6.317 -6.272 -6.271 -6.316 -6.422 -6.679 -6.779 -6.896 -7.034 -7.199 -7.396 -7.633 -7.916 -8.250 -8.633 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -10.220 -9.338 -8.641 -8.078 -7.621 -7.249 -6.948 -6.708 -6.522 -6.385 -6.293 -6.243 -6.234 -6.269 -6.357 -6.598 -6.685 -6.787 -6.905 -7.042 -7.202 -7.390 -7.609 -7.862 -8.153 -8.477 -8.831 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-6.114 -6.155 -6.339 -6.396 -6.462 -6.536 -6.620 -6.713 -6.817 -6.932 -7.060 -7.200 -7.354 -7.520 -7.699 -7.889 -8.088 -8.294 -8.503 -8.714 99999.999 99999.999 99999.999 -10.160 -9.275 -8.577 -8.014 -7.556 -7.181 -6.876 -6.630 -6.436 -6.289 -6.183 -6.115 -6.082 -6.082 -6.115 -6.285 -6.338 -6.398 -6.465 -6.541 -6.625 -6.719 -6.822 -6.936 -7.060 -7.195 -7.341 -7.498 -7.663 -7.837 -8.018 -8.203 -8.390 -8.577 99999.999 99999.999 -10.150 -9.264 -8.565 -8.002 -7.543 -7.168 -6.862 -6.615 -6.420 -6.271 -6.163 -6.092 -6.055 -6.051 -6.079 -6.234 -6.283 -6.338 -6.400 -6.469 -6.546 -6.631 -6.725 -6.827 -6.938 -7.059 -7.189 -7.328 -7.475 -7.629 -7.789 -7.954 -8.121 -8.289 -8.456 -8.620 -10.140 -9.252 -8.554 -7.990 -7.531 -7.155 -6.849 -6.601 -6.404 -6.253 -6.143 -6.069 -6.030 -6.022 -6.045 -6.186 -6.231 -6.281 -6.338 -6.402 -6.473 -6.551 -6.636 -6.729 -6.830 -6.939 -7.056 -7.181 -7.313 -7.451 -7.595 -7.743 -7.894 -8.047 -8.199 -8.350 -10.058 -9.155 -8.451 -7.884 -7.421 -7.041 -6.728 -6.471 -6.263 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=-2. Radius(Å) = 3.00 Alk. = 0.000 Ref: Shock07 2 3.000 3 1.000 19 -10.281 -9.290 -8.518 -7.905 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -10.281 -9.290 -8.518 -7.905 -7.416 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -10.281 -9.289 -8.517 -7.904 -7.415 -7.028 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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Radius(Å) = 1.81 Alk. = 0.000 Ref: Shock07 6 2.250 1 -1.000 2 -0.250 6 1.000 19 0.250 4 4.000 3 29.760 29.096 28.322 27.506 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 29.760 29.096 28.322 27.506 26.671 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 29.759 29.094 28.320 27.505 26.670 25.821 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 29.640 28.972 28.205 27.399 26.574 25.738 24.889 24.025 23.138 22.214 21.230 20.145 18.881 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 29.591 28.922 28.157 27.355 26.534 25.703 24.860 24.002 23.123 22.209 21.239 20.177 18.958 17.421 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 29.527 28.857 28.095 27.298 26.483 25.658 24.822 23.972 23.102 22.200 21.248 20.214 19.045 17.619 15.452 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 29.477 28.806 28.048 27.254 26.443 25.622 24.792 23.948 23.085 22.192 21.253 20.239 19.104 17.748 15.835 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 29.405 28.734 27.979 27.190 26.386 25.572 24.749 23.913 23.060 22.180 21.258 20.271 19.180 17.907 16.219 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 29.333 28.661 27.910 27.127 26.329 25.521 24.705 23.878 23.034 22.166 21.260 20.297 19.245 18.042 16.512 10.364 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 29.260 28.588 27.842 27.064 26.272 25.471 24.662 23.842 23.008 22.151 21.260 20.320 19.302 18.158 16.751 13.285 11.403 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 29.188 28.516 27.773 27.001 26.215 25.420 24.618 23.806 22.981 22.134 21.258 20.338 19.351 18.258 16.952 14.097 13.036 11.566 9.439 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 29.115 28.443 27.705 26.938 26.158 25.369 24.574 23.770 22.953 22.117 21.254 20.353 19.394 18.345 17.124 14.557 13.753 12.771 11.519 9.890 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 29.042 28.371 27.637 26.875 26.101 25.319 24.530 23.733 22.924 22.099 21.248 20.364 19.430 18.421 17.271 14.876 14.199 13.421 12.501 11.390 10.036 8.415 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 28.969 28.298 27.569 26.812 26.044 25.268 24.486 23.696 22.896 22.079 21.241 20.372 19.461 18.486 17.397 15.120 14.519 13.853 13.099 12.233 11.224 10.047 8.693 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 28.896 28.226 27.500 26.750 25.987 25.217 24.442 23.659 22.866 22.059 21.232 20.378 19.487 18.542 17.505 15.316 14.768 14.173 13.518 12.789 11.969 11.040 9.990 8.816 7.531 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 28.823 28.153 27.432 26.687 25.930 25.166 24.397 23.621 22.836 22.038 21.222 20.381 19.509 18.590 17.597 15.480 14.971 14.426 13.837 13.195 12.490 11.711 10.848 9.895 8.852 7.732 6.551 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 28.749 28.081 27.364 26.624 25.873 25.115 24.352 23.584 22.806 22.016 21.210 20.382 19.526 18.631 17.675 15.619 15.141 14.633 14.092 13.511 12.884 12.203 11.461 10.653 9.778 8.837 7.840 6.801 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 28.675 28.008 27.296 26.562 25.816 25.064 24.308 23.545 22.775 21.993 21.197 20.381 19.540 18.666 17.740 15.741 15.286 14.808 14.304 13.768 13.196 12.584 11.926 11.219 10.459 9.648 8.790 7.890 6.961 6.013 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 28.601 27.936 27.229 26.499 25.759 25.013 24.263 23.507 22.744 21.970 21.183 20.378 19.551 18.694 17.795 15.847 15.413 14.959 14.483 13.983 13.453 12.892 12.295 11.660 10.984 10.268 9.512 8.721 7.901 7.059 6.207 99999.999 99999.999 99999.999 99999.999 99999.999 28.527 27.864 27.161 26.437 25.703 24.962 24.218 23.469 22.712 21.946 21.168 20.373 19.559 18.718 17.841 15.942 15.525 15.091 14.639 14.166 13.670 13.148 12.598 12.017 11.404 10.759 10.081 9.373 8.639 7.884 7.116 6.341 5.567 99999.999 99999.999 99999.999 28.453 27.791 27.093 26.375 25.646 24.911 24.173 23.430 22.681 21.922 21.152 20.367 19.564 18.738 17.880 16.027 15.624 15.208 14.776 14.326 13.857 13.366 12.853 12.315 11.750 11.159 10.541 9.898 9.232 8.548 7.849 7.141 6.430 5.723 99999.999 99999.999 28.378 27.719 27.025 26.312 25.589 24.861 24.128 23.391 22.648 21.897 21.135 20.360 19.567 18.754 17.912 16.103 15.714 15.312 14.897 14.467 14.020 13.556 13.072 12.567 12.041 11.493 10.923 10.332 9.721 9.092 8.451 7.799 7.143 6.488 5.837 5.196 28.304 27.646 26.958 26.250 25.533 24.810 24.083 23.352 22.616 21.872 21.118 20.351 19.569 18.767 17.940 16.173 15.794 15.406 15.005 14.592 14.164 13.722 13.263 12.786 12.292 11.778 11.247 10.697 10.130 9.548 8.954 8.350 7.740 7.129 6.520 5.917 27.548 26.922 26.284 25.630 24.967 24.299 23.627 22.953 22.277 21.597 20.911 20.220 19.521 18.813 18.095 16.613 16.308 15.998 15.685 15.367 15.045 14.718 14.386 14.049 13.706 13.358 13.005 12.646 12.282 11.913 11.539 11.161 10.780 10.395 10.008 9.619 26.779 26.197 25.613 25.014 24.404 23.788 23.167 22.544 21.919 21.293 20.664 20.033 19.397 18.758 18.114 16.806 16.541 16.273 16.004 15.733 15.460 15.185 14.908 14.629 14.347 14.062 13.776 13.487 13.195 12.901 12.605 12.307 12.007 11.705 11.402 11.097 25.999 25.470 24.944 24.400 23.843 23.276 22.703 22.127 21.550 20.971 20.391 19.810 19.227 18.642 18.056 16.875 16.637 16.398 16.158 15.918 15.677 15.434 15.191 14.946 14.700 14.453 14.205 13.956 13.705 13.453 13.199 12.945 12.689 12.432 12.175 11.916 25.210 24.742 24.276 23.788 23.283 22.764 22.237 21.705 21.171 20.635 20.099 19.562 19.024 18.486 17.947 16.867 16.650 16.433 16.216 15.998 15.780 15.562 15.342 15.123 14.902 14.681 14.459 14.237 14.013 13.789 13.565 13.339 13.113 12.886 12.658 12.430 24.414 24.013 23.608 23.177 22.723 22.252 21.769 21.280 20.786 20.290 19.793 19.295 18.798 18.300 17.803 16.808 16.609 16.409 16.210 16.011 15.811 15.611 15.411 15.210 15.009 14.808 14.606 14.404 14.201 13.998 13.794 13.590 13.385 13.180 12.974 12.768 23.614 23.284 22.941 22.567 22.164 21.739 21.300 20.851 20.395 19.937 19.476 19.015 18.554 18.093 17.632 16.711 16.527 16.343 16.159 15.974 15.790 15.605 15.421 15.236 15.051 14.866 14.680 14.494 14.308 14.121 13.934 13.747 13.559 13.370 13.182 12.992 22.809 22.554 22.275 21.957 21.604 21.226 20.829 20.419 20.001 19.578 19.152 18.725 18.297 17.869 17.441 16.586 16.415 16.244 16.073 15.902 15.731 15.560 15.388 15.217 15.045 14.873 14.701 14.529 14.356 14.183 14.010 13.836 13.662 13.487 13.312 13.137 99999.999 21.825 21.610 21.347 21.045 20.713 20.357 19.985 19.603 19.214 18.821 18.425 18.028 17.631 17.234 16.438 16.279 16.120 15.961 15.801 15.642 15.483 15.323 15.163 15.003 14.843 14.683 14.522 14.361 14.200 14.038 13.876 13.713 13.550 13.387 13.223 AuCl4- AuCl4(-1) P-T:All Charge =-1. Radius(Å) = 1.81 Alk. = 0.000 Ref: Shock07 5 2.000 1 -1.000 2 0.500 31 1.000 19 4.000 3 -8.264 -5.483 -3.288 -1.522 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -8.264 -5.483 -3.288 -1.522 -0.091 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -8.267 -5.486 -3.290 -1.524 -0.093 1.067 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -8.271 -5.490 -3.294 -1.528 -0.096 1.064 1.998 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -8.278 -5.497 -3.301 -1.534 -0.102 1.059 1.993 2.732 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -8.289 -5.509 -3.312 -1.544 -0.112 1.050 1.986 2.726 3.291 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -8.307 -5.526 -3.328 -1.560 -0.126 1.038 1.975 2.717 3.284 3.686 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -8.331 -5.551 -3.352 -1.582 -0.146 1.020 1.959 2.704 3.274 3.680 3.916 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -8.365 -5.586 -3.385 -1.612 -0.173 0.995 1.938 2.686 3.261 3.672 3.916 3.969 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -8.411 -5.632 -3.429 -1.653 -0.210 0.962 1.909 2.662 3.242 3.661 3.916 3.986 3.818 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -8.471 -5.693 -3.486 -1.706 -0.259 0.918 1.870 2.630 3.217 3.646 3.913 4.005 3.876 3.400 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -8.549 -5.771 -3.560 -1.775 -0.322 0.862 1.821 2.588 3.185 3.624 3.908 4.025 3.939 3.560 2.485 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -8.610 -5.832 -3.618 -1.828 -0.370 0.818 1.783 2.556 3.159 3.607 3.903 4.037 3.982 3.663 2.800 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -8.697 -5.919 -3.700 -1.904 -0.440 0.755 1.727 2.509 3.122 3.582 3.893 4.052 4.035 3.788 3.117 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -8.784 -6.006 -3.783 -1.980 -0.510 0.693 1.672 2.461 3.084 3.555 3.881 4.061 4.080 3.893 3.358 -0.305 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -8.872 -6.093 -3.865 -2.057 -0.579 0.630 1.617 2.414 3.045 3.527 3.867 4.068 4.117 3.982 3.555 2.080 0.777 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -8.959 -6.180 -3.947 -2.132 -0.649 0.567 1.561 2.366 3.006 3.498 3.852 4.070 4.147 4.058 3.719 2.736 2.108 1.134 -0.402 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -9.047 -6.266 -4.028 -2.208 -0.718 0.505 1.506 2.318 2.966 3.468 3.834 4.070 4.172 4.122 3.857 3.105 2.688 2.117 1.314 0.186 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -9.135 -6.353 -4.110 -2.284 -0.787 0.442 1.450 2.270 2.926 3.437 3.815 4.067 4.191 4.177 3.974 3.360 3.047 2.644 2.117 1.423 0.516 -0.625 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -9.223 -6.439 -4.191 -2.359 -0.856 0.380 1.394 2.221 2.886 3.406 3.795 4.061 4.206 4.222 4.073 3.553 3.304 2.992 2.602 2.112 1.495 0.731 -0.193 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -9.311 -6.526 -4.273 -2.434 -0.925 0.317 1.339 2.173 2.845 3.374 3.774 4.053 4.216 4.259 4.156 3.708 3.502 3.249 2.941 2.564 2.105 1.549 0.883 0.106 -0.773 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -9.400 -6.612 -4.354 -2.509 -0.994 0.255 1.283 2.124 2.804 3.341 3.751 4.043 4.223 4.289 4.226 3.835 3.661 3.451 3.197 2.893 2.530 2.098 1.590 1.001 0.329 -0.416 -1.219 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -9.488 -6.699 -4.435 -2.584 -1.062 0.193 1.227 2.075 2.762 3.308 3.727 4.031 4.226 4.313 4.283 3.943 3.794 3.615 3.401 3.147 2.849 2.499 2.093 1.626 1.096 0.505 -0.140 -0.828 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -9.577 -6.785 -4.516 -2.659 -1.131 0.130 1.171 2.026 2.720 3.274 3.703 4.017 4.226 4.332 4.329 4.035 3.907 3.752 3.569 3.353 3.101 2.809 2.473 2.090 1.657 1.176 0.649 0.082 -0.516 -1.135 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -9.665 -6.871 -4.596 -2.734 -1.199 0.068 1.116 1.977 2.678 3.240 3.677 4.002 4.223 4.345 4.366 4.116 4.004 3.870 3.710 3.524 3.307 3.057 2.773 2.450 2.088 1.687 1.247 0.772 0.268 -0.259 -0.801 99999.999 99999.999 99999.999 99999.999 99999.999 -9.754 -6.957 -4.677 -2.808 -1.268 0.006 1.060 1.928 2.636 3.205 3.651 3.985 4.218 4.354 4.394 4.186 4.089 3.972 3.832 3.669 3.480 3.263 3.018 2.741 2.432 2.090 1.716 1.311 0.880 0.427 -0.043 -0.522 -1.005 99999.999 99999.999 99999.999 -9.843 -7.043 -4.758 -2.883 -1.336 -0.056 1.004 1.878 2.593 3.170 3.623 3.967 4.210 4.359 4.416 4.248 4.164 4.061 3.938 3.794 3.628 3.438 3.223 2.982 2.713 2.417 2.093 1.744 1.371 0.977 0.567 0.145 -0.283 -0.713 99999.999 99999.999 -9.932 -7.129 -4.838 -2.957 -1.404 -0.118 0.948 1.829 2.550 3.134 3.596 3.948 4.201 4.362 4.433 4.303 4.230 4.140 4.031 3.904 3.757 3.588 3.398 3.185 2.949 2.689 2.406 2.100 1.773 1.427 1.065 0.692 0.310 -0.076 -0.461 -0.841 -10.022 -7.215 -4.918 -3.031 -1.472 -0.180 0.892 1.779 2.507 3.098 3.567 3.928 4.190 4.362 4.446 4.352 4.289 4.210 4.114 4.001 3.870 3.720 3.550 3.361 3.151 2.921 2.669 2.399 2.109 1.802 1.481 1.147 0.805 0.457 0.108 -0.240 -10.921 -8.073 -5.716 -3.768 -2.148 -0.797 0.333 1.279 2.068 2.722 3.258 3.691 4.031 4.290 4.472 4.631 4.631 4.621 4.601 4.570 4.529 4.478 4.417 4.346 4.266 4.175 4.075 3.966 3.848 3.721 3.586 3.443 3.293 3.137 2.975 2.808 -11.831 -8.927 -6.507 -4.496 -2.817 -1.410 -0.225 0.774 1.617 2.325 2.917 3.408 3.810 4.133 4.385 4.702 4.738 4.766 4.785 4.795 4.798 4.793 4.780 4.760 4.732 4.697 4.655 4.606 4.550 4.488 4.420 4.345 4.266 4.180 4.090 3.994 -12.750 -9.779 -7.292 -5.218 -3.481 -2.019 -0.782 0.267 1.158 1.915 2.557 3.097 3.550 3.926 4.233 4.668 4.730 4.783 4.829 4.868 4.899 4.923 4.941 4.952 4.956 4.954 4.946 4.932 4.913 4.887 4.857 4.821 4.780 4.734 4.683 4.628 -13.676 -10.630 -8.073 -5.936 -4.141 -2.625 -1.339 -0.242 0.695 1.496 2.182 2.767 3.265 3.686 4.039 4.570 4.652 4.726 4.792 4.852 4.905 4.951 4.991 5.024 5.052 5.073 5.089 5.100 5.105 5.105 5.100 5.090 5.075 5.055 5.032 5.004 -14.606 -11.480 -8.851 -6.650 -4.797 -3.229 -1.894 -0.752 0.228 1.071 1.798 2.424 2.962 3.423 3.816 4.429 4.528 4.618 4.702 4.779 4.849 4.912 4.970 5.021 5.067 5.107 5.141 5.170 5.194 5.213 5.227 5.237 5.242 5.242 5.238 5.230 -15.541 -12.328 -9.627 -7.361 -5.451 -3.831 -2.449 -1.263 -0.242 0.641 1.406 2.069 2.644 3.142 3.572 4.257 4.370 4.475 4.573 4.664 4.749 4.827 4.900 4.966 5.026 5.081 5.131 5.175 5.215 5.249 5.279 5.303 5.324 5.340 5.352 5.359 -16.478 -13.176 -10.400 -8.070 -6.103 -4.432 -3.003 -1.775 -0.713 0.207 1.008 1.707 2.316 2.847 3.310 4.061 4.187 4.305 4.416 4.520 4.617 4.708 4.793 4.873 4.946 5.014 5.076 5.133 5.185 5.233 5.275 5.313 5.346 5.375 5.400 5.420 99999.999 -14.022 -11.171 -8.777 -6.753 -5.031 -3.557 -2.286 -1.186 -0.229 0.607 1.338 1.979 2.542 3.036 3.846 3.984 4.113 4.236 4.352 4.461 4.563 4.660 4.750 4.835 4.914 4.987 5.056 5.119 5.177 5.231 5.280 5.324 5.364 5.399 5.430 AuOH,aq AuOH(0) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 1.000 Ref: Shock07 3 -1.000 1 1.000 19 1.000 2 -8.145 -7.203 -6.350 -5.577 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -8.145 -7.203 -6.350 -5.577 -4.873 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -8.146 -7.203 -6.350 -5.577 -4.873 -4.228 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -8.146 -7.204 -6.351 -5.578 -4.874 -4.228 -3.634 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -8.147 -7.205 -6.352 -5.579 -4.874 -4.229 -3.634 -3.083 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -8.149 -7.206 -6.353 -5.580 -4.876 -4.230 -3.635 -3.084 -2.570 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -8.152 -7.208 -6.355 -5.582 -4.878 -4.232 -3.637 -3.086 -2.572 -2.091 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -8.155 -7.212 -6.358 -5.585 -4.880 -4.235 -3.640 -3.088 -2.575 -2.094 -1.641 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -8.160 -7.216 -6.363 -5.589 -4.884 -4.239 -3.643 -3.092 -2.578 -2.097 -1.644 -1.216 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -8.167 -7.223 -6.368 -5.594 -4.889 -4.243 -3.648 -3.096 -2.583 -2.102 -1.649 -1.221 -0.811 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -8.176 -7.231 -6.376 -5.601 -4.896 -4.250 -3.654 -3.103 -2.589 -2.108 -1.655 -1.227 -0.818 -0.420 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -8.188 -7.241 -6.386 -5.611 -4.905 -4.258 -3.662 -3.110 -2.596 -2.115 -1.663 -1.235 -0.828 -0.433 -0.025 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -8.197 -7.250 -6.393 -5.618 -4.912 -4.265 -3.669 -3.116 -2.602 -2.121 -1.669 -1.241 -0.834 -0.442 -0.051 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -8.210 -7.261 -6.404 -5.628 -4.921 -4.274 -3.678 -3.125 -2.611 -2.130 -1.677 -1.250 -0.844 -0.454 -0.073 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -8.223 -7.273 -6.415 -5.638 -4.931 -4.283 -3.687 -3.134 -2.619 -2.138 -1.686 -1.259 -0.853 -0.464 -0.088 1.035 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -8.236 -7.285 -6.426 -5.648 -4.941 -4.293 -3.696 -3.143 -2.628 -2.147 -1.694 -1.267 -0.862 -0.474 -0.100 0.778 1.035 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -8.249 -7.297 -6.437 -5.659 -4.950 -4.302 -3.704 -3.151 -2.637 -2.155 -1.703 -1.276 -0.870 -0.483 -0.111 0.699 0.888 1.105 1.353 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -8.262 -7.308 -6.448 -5.669 -4.960 -4.311 -3.713 -3.160 -2.645 -2.164 -1.711 -1.284 -0.879 -0.492 -0.121 0.655 0.821 0.999 1.194 1.405 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -8.275 -7.320 -6.458 -5.679 -4.970 -4.320 -3.722 -3.169 -2.654 -2.172 -1.720 -1.293 -0.887 -0.501 -0.131 0.624 0.779 0.940 1.109 1.289 1.479 1.675 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -8.288 -7.332 -6.469 -5.689 -4.979 -4.330 -3.731 -3.177 -2.662 -2.180 -1.728 -1.301 -0.896 -0.510 -0.140 0.599 0.748 0.899 1.056 1.218 1.387 1.562 1.742 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -8.301 -7.344 -6.480 -5.699 -4.989 -4.339 -3.740 -3.186 -2.670 -2.189 -1.736 -1.309 -0.904 -0.518 -0.149 0.579 0.723 0.869 1.017 1.169 1.325 1.486 1.650 1.817 1.984 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -8.314 -7.355 -6.491 -5.710 -4.999 -4.348 -3.749 -3.195 -2.679 -2.197 -1.744 -1.317 -0.913 -0.527 -0.158 0.561 0.702 0.844 0.987 1.133 1.280 1.431 1.584 1.740 1.898 2.055 2.211 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -8.327 -7.367 -6.502 -5.720 -5.008 -4.357 -3.758 -3.203 -2.687 -2.205 -1.753 -1.326 -0.921 -0.536 -0.167 0.545 0.684 0.823 0.963 1.103 1.245 1.389 1.535 1.682 1.831 1.981 2.131 2.279 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -8.340 -7.379 -6.513 -5.730 -5.018 -4.367 -3.767 -3.212 -2.696 -2.213 -1.761 -1.334 -0.929 -0.544 -0.175 0.531 0.668 0.805 0.942 1.079 1.217 1.356 1.496 1.637 1.779 1.922 2.066 2.209 2.351 2.491 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -8.353 -7.391 -6.524 -5.740 -5.028 -4.376 -3.776 -3.221 -2.704 -2.222 -1.769 -1.342 -0.938 -0.553 -0.184 0.517 0.653 0.789 0.923 1.058 1.193 1.328 1.464 1.600 1.737 1.875 2.013 2.151 2.289 2.425 2.560 99999.999 99999.999 99999.999 99999.999 99999.999 -8.366 -7.402 -6.535 -5.750 -5.037 -4.385 -3.785 -3.229 -2.712 -2.230 -1.777 -1.350 -0.946 -0.561 -0.193 0.505 0.640 0.774 0.907 1.039 1.172 1.304 1.437 1.569 1.702 1.836 1.969 2.103 2.236 2.369 2.501 2.631 2.760 99999.999 99999.999 99999.999 -8.379 -7.414 -6.545 -5.761 -5.047 -4.394 -3.794 -3.238 -2.721 -2.238 -1.785 -1.358 -0.954 -0.570 -0.202 0.493 0.627 0.760 0.892 1.023 1.153 1.283 1.413 1.543 1.673 1.803 1.933 2.062 2.192 2.321 2.450 2.577 2.703 2.828 99999.999 99999.999 -8.392 -7.426 -6.556 -5.771 -5.057 -4.403 -3.802 -3.246 -2.729 -2.246 -1.793 -1.366 -0.962 -0.578 -0.211 0.481 0.615 0.747 0.878 1.007 1.136 1.265 1.393 1.520 1.647 1.774 1.901 2.028 2.154 2.280 2.406 2.530 2.654 2.776 2.898 3.017 -8.405 -7.438 -6.567 -5.781 -5.066 -4.413 -3.811 -3.255 -2.738 -2.254 -1.801 -1.374 -0.971 -0.587 -0.220 0.471 0.603 0.734 0.864 0.993 1.121 1.248 1.374 1.500 1.625 1.749 1.874 1.998 2.121 2.245 2.367 2.489 2.610 2.730 2.849 2.967 -8.533 -7.554 -6.675 -5.882 -5.162 -4.504 -3.899 -3.340 -2.820 -2.335 -1.881 -1.453 -1.049 -0.667 -0.303 0.378 0.507 0.634 0.760 0.883 1.005 1.126 1.244 1.362 1.477 1.592 1.705 1.817 1.928 2.037 2.146 2.253 2.359 2.464 2.569 2.672 -8.661 -7.670 -6.783 -5.983 -5.258 -4.595 -3.986 -3.424 -2.901 -2.414 -1.958 -1.529 -1.125 -0.742 -0.378 0.298 0.427 0.553 0.677 0.799 0.919 1.037 1.154 1.269 1.382 1.493 1.603 1.712 1.819 1.924 2.028 2.131 2.233 2.333 2.432 2.530 -8.788 -7.786 -6.890 -6.083 -5.352 -4.685 -4.073 -3.507 -2.982 -2.492 -2.034 -1.604 -1.198 -0.814 -0.450 0.226 0.354 0.479 0.603 0.724 0.844 0.961 1.077 1.191 1.303 1.413 1.522 1.629 1.734 1.838 1.941 2.042 2.142 2.240 2.338 2.433 -8.913 -7.900 -6.996 -6.183 -5.446 -4.775 -4.158 -3.589 -3.061 -2.569 -2.109 -1.677 -1.269 -0.885 -0.520 0.157 0.285 0.410 0.534 0.655 0.774 0.891 1.007 1.120 1.232 1.342 1.450 1.556 1.661 1.765 1.867 1.967 2.066 2.164 2.260 2.355 -9.038 -8.013 -7.101 -6.281 -5.539 -4.863 -4.243 -3.670 -3.139 -2.645 -2.182 -1.748 -1.339 -0.953 -0.587 0.091 0.219 0.345 0.468 0.589 0.709 0.826 0.941 1.054 1.166 1.275 1.383 1.490 1.594 1.698 1.799 1.899 1.998 2.095 2.191 2.285 -9.162 -8.126 -7.205 -6.379 -5.632 -4.951 -4.326 -3.750 -3.217 -2.720 -2.255 -1.819 -1.408 -1.021 -0.654 0.027 0.155 0.281 0.405 0.526 0.645 0.763 0.878 0.992 1.103 1.213 1.321 1.427 1.532 1.635 1.736 1.836 1.935 2.032 2.128 2.222 -9.286 -8.238 -7.309 -6.476 -5.723 -5.038 -4.409 -3.830 -3.293 -2.793 -2.326 -1.888 -1.476 -1.087 -0.718 -0.036 0.093 0.219 0.343 0.465 0.584 0.702 0.817 0.931 1.043 1.153 1.261 1.367 1.472 1.575 1.677 1.777 1.875 1.972 2.068 2.162 99999.999 -8.349 -7.411 -6.572 -5.814 -5.124 -4.491 -3.909 -3.369 -2.866 -2.397 -1.957 -1.543 -1.152 -0.782 -0.097 0.032 0.159 0.283 0.405 0.525 0.643 0.759 0.872 0.984 1.094 1.203 1.309 1.414 1.518 1.619 1.719 1.818 1.915 2.011 2.106 AuHS,aq Au(HS)(0) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 2 1.000 19 1.000 6 -26.769 -24.433 -22.519 -20.925 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -26.769 -24.433 -22.519 -20.925 -19.584 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -26.768 -24.433 -22.518 -20.924 -19.583 -18.447 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -26.766 -24.431 -22.517 -20.923 -19.582 -18.445 -17.480 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -26.764 -24.429 -22.515 -20.921 -19.579 -18.443 -17.477 -16.656 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -26.760 -24.425 -22.511 -20.917 -19.576 -18.440 -17.474 -16.653 -15.958 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -26.753 -24.419 -22.505 -20.912 -19.571 -18.434 -17.468 -16.647 -15.951 -15.370 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -26.744 -24.411 -22.497 -20.904 -19.563 -18.427 -17.461 -16.639 -15.943 -15.361 -14.888 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -26.732 -24.399 -22.487 -20.894 -19.553 -18.416 -17.450 -16.628 -15.931 -15.347 -14.872 -14.509 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 4 1.000 1 -2.000 31 1.000 19 1.000 4 125.330 113.884 103.920 95.189 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 125.330 113.884 103.920 95.189 87.465 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 125.333 113.886 103.922 95.191 87.467 80.571 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 125.488 114.034 104.063 95.326 87.598 80.700 74.487 68.842 63.669 58.884 54.407 50.154 46.015 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 125.552 114.094 104.120 95.381 87.652 80.753 74.540 68.896 63.726 58.946 54.478 50.242 46.140 41.990 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 125.633 114.172 104.194 95.452 87.720 80.820 74.607 68.965 63.798 59.024 54.567 50.352 46.291 42.239 37.718 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 125.696 114.232 104.251 95.506 87.773 80.872 74.659 69.018 63.853 59.083 54.634 50.434 46.400 42.408 38.125 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 125.786 114.317 104.333 95.584 87.848 80.946 74.733 69.093 63.931 59.167 54.729 50.547 46.547 42.626 38.548 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 125.875 114.402 104.413 95.661 87.923 81.019 74.805 69.166 64.007 59.249 54.820 50.655 46.685 42.822 38.883 28.401 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 125.964 114.486 104.493 95.737 87.997 81.091 74.877 69.239 64.083 59.329 54.909 50.759 46.815 43.000 39.167 31.260 28.635 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 126.052 114.569 104.572 95.813 88.070 81.163 74.948 69.311 64.157 59.407 54.995 50.858 46.938 43.164 39.416 32.111 30.266 28.060 25.288 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 126.139 114.652 104.650 95.888 88.142 81.233 75.018 69.382 64.230 59.484 55.079 50.954 47.054 43.315 39.637 32.617 31.019 29.275 27.301 25.011 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 126.225 114.734 104.728 95.962 88.214 81.303 75.088 69.452 64.301 59.560 55.161 51.047 47.165 43.456 39.837 32.986 31.509 29.959 28.298 26.481 24.466 22.240 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 126.311 114.815 104.805 96.036 88.285 81.373 75.156 69.521 64.372 59.634 55.241 51.137 47.270 43.588 40.018 33.281 31.877 30.433 28.928 27.339 25.640 23.810 21.845 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 126.396 114.896 104.881 96.109 88.355 81.441 75.224 69.589 64.442 59.707 55.319 51.224 47.371 43.711 40.183 33.531 32.175 30.798 29.387 27.927 26.402 24.798 23.104 21.322 19.463 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 126.481 114.976 104.957 96.181 88.425 81.509 75.291 69.656 64.511 59.778 55.395 51.308 47.467 43.827 40.334 33.748 32.429 31.098 29.749 28.370 26.953 25.487 23.964 22.378 20.732 19.038 17.311 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 126.565 115.055 105.033 96.253 88.494 81.577 75.358 69.723 64.578 59.849 55.470 51.390 47.560 43.937 40.472 33.942 32.650 31.355 30.049 28.728 27.383 26.008 24.595 23.142 21.645 20.109 18.541 16.955 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 126.648 115.134 105.107 96.324 88.563 81.644 75.424 69.789 64.645 59.918 55.544 51.469 47.649 44.040 40.600 34.118 32.848 31.580 30.308 29.028 27.735 26.423 25.088 23.726 22.334 20.914 19.468 18.003 16.530 15.058 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 126.731 115.213 105.182 96.395 88.631 81.710 75.489 69.854 64.712 59.986 55.616 51.547 47.735 44.139 40.718 34.281 33.029 31.781 30.536 29.288 28.034 26.769 25.491 24.195 22.879 21.544 20.190 18.820 17.442 16.061 14.687 99999.999 99999.999 99999.999 99999.999 99999.999 126.813 115.291 105.255 96.465 88.698 81.776 75.554 69.918 64.777 60.054 55.686 51.623 47.818 44.232 40.828 34.431 33.194 31.965 30.740 29.518 28.294 27.066 25.830 24.584 23.326 22.054 20.770 19.475 18.173 16.867 15.565 14.272 12.996 99999.999 99999.999 99999.999 126.895 115.368 105.328 96.535 88.765 81.841 75.618 69.982 64.842 60.120 55.756 51.697 47.898 44.322 40.932 34.573 33.348 32.134 30.927 29.725 28.526 27.326 26.124 24.916 23.702 22.481 21.251 20.014 18.772 17.528 16.287 15.052 13.829 12.623 99999.999 99999.999 126.976 115.445 105.401 96.604 88.832 81.905 75.681 70.045 64.905 60.186 55.824 51.769 47.977 44.408 41.029 34.705 33.492 32.290 31.099 29.914 28.735 27.559 26.383 25.207 24.028 22.845 21.659 20.468 19.275 18.082 16.890 15.705 14.529 13.367 12.223 11.100 127.057 115.521 105.473 96.673 88.898 81.969 75.744 70.108 64.969 60.250 55.891 51.840 48.053 44.492 41.123 34.831 33.628 32.437 31.258 30.088 28.926 27.769 26.616 25.465 24.314 23.163 22.011 20.858 19.705 18.553 17.404 16.260 15.125 14.001 12.892 11.802 127.839 116.259 106.171 97.336 89.534 82.585 76.346 70.704 65.567 60.858 56.517 52.494 48.745 45.235 41.932 35.845 34.698 33.570 32.462 31.371 30.297 29.238 28.194 27.163 26.146 25.140 24.146 23.162 22.189 21.227 20.274 19.330 18.397 17.473 16.560 15.656 128.581 116.960 106.831 97.962 90.132 83.162 76.908 71.257 66.116 61.410 57.078 53.070 49.343 45.862 42.596 36.612 35.491 34.392 33.314 32.257 31.218 30.198 29.196 28.210 27.240 26.285 25.344 24.417 23.504 22.603 21.714 20.838 19.973 19.119 18.276 17.444 129.293 117.629 107.461 98.559 90.702 83.710 77.439 71.776 66.629 61.921 57.593 53.593 49.878 46.415 43.172 37.250 36.144 35.061 34.001 32.962 31.944 30.945 29.965 29.003 28.058 27.129 26.215 25.317 24.434 23.564 22.708 21.864 21.033 20.214 19.407 18.612 129.980 118.274 108.067 99.132 91.247 84.233 77.945 72.269 67.113 62.401 58.072 54.076 50.369 46.916 43.688 37.806 36.710 35.638 34.589 33.562 32.556 31.571 30.605 29.657 28.727 27.814 26.917 26.037 25.171 24.320 23.483 22.659 21.849 21.051 20.265 19.490 130.647 118.898 108.653 99.685 91.773 84.736 78.430 72.741 67.574 62.856 58.524 54.528 50.825 47.379 44.160 38.305 37.216 36.151 35.109 34.091 33.093 32.117 31.160 30.222 29.302 28.400 27.514 26.645 25.791 24.952 24.128 23.317 22.520 21.735 20.963 20.203 131.297 119.506 109.221 100.220 92.282 85.223 78.899 73.194 68.017 63.290 58.954 54.956 51.254 47.811 44.598 38.761 37.677 36.617 35.581 34.567 33.576 32.605 31.655 30.724 29.811 28.916 28.039 27.177 26.332 25.501 24.685 23.884 23.096 22.321 21.558 20.808 131.934 120.099 109.775 100.742 92.776 85.695 79.352 73.633 68.443 63.708 59.366 55.364 51.661 48.220 45.010 39.185 38.103 37.047 36.014 35.005 34.018 33.052 32.106 31.179 30.272 29.382 28.510 27.654 26.814 25.990 25.180 24.385 23.604 22.835 22.080 21.336 99999.999 120.681 110.317 101.251 93.258 86.154 79.793 74.058 68.856 64.112 59.762 55.755 52.050 48.608 45.399 39.581 38.502 37.448 36.418 35.411 34.427 33.464 32.521 31.599 30.695 29.809 28.940 28.089 27.253 26.433 25.628 24.837 24.060 23.297 22.546 21.808 Au(HS)2- Au(HS)2(-) P-T:All Charge =-1. Radius(Å) = 1.81 Alk. = 0.000 Ref: Shock07 2 1.000 19 2.000 6 -32.980 -29.980 -27.555 -25.561 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -32.980 -29.980 -27.555 -25.561 -23.905 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -32.980 -29.979 -27.554 -25.561 -23.904 -22.520 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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Radius(Å) = 1.81 Alk. = 0.000 Ref: Shock07 4 2.000 1 1.000 19 -4.000 31 2.000 4 271.217 246.654 225.323 206.666 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 271.217 246.654 225.323 206.666 190.193 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 271.221 246.658 225.327 206.669 190.196 175.515 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 271.229 246.665 225.334 206.676 190.202 175.522 162.322 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 271.241 246.677 225.345 206.687 190.213 175.532 162.333 150.364 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 271.262 246.696 225.364 206.705 190.230 175.549 162.350 150.381 139.437 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 271.292 246.725 225.391 206.731 190.256 175.574 162.375 150.407 139.464 129.367 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 271.336 246.766 225.430 206.769 190.292 175.610 162.411 150.445 139.504 129.411 119.998 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 271.396 246.823 225.484 206.821 190.343 175.660 162.461 150.496 139.559 129.471 120.069 111.180 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 271.476 246.899 225.557 206.890 190.410 175.726 162.528 150.565 139.631 129.551 120.161 111.298 102.757 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 271.581 246.998 225.651 206.980 190.497 175.813 162.615 150.653 139.724 129.653 120.280 111.447 102.968 94.522 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 271.715 247.125 225.771 207.095 190.610 175.923 162.725 150.767 139.843 129.783 120.429 111.632 103.222 94.941 85.975 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 271.819 247.223 225.864 207.184 190.696 176.008 162.810 150.853 139.935 129.882 120.542 111.769 103.406 95.228 86.656 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 271.967 247.363 225.997 207.311 190.819 176.129 162.931 150.977 140.063 130.021 120.699 111.959 103.656 95.597 87.369 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 272.114 247.501 226.128 207.437 190.941 176.248 163.050 151.098 140.190 130.156 120.851 112.141 103.888 95.929 87.937 68.139 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 272.259 247.639 226.258 207.561 191.061 176.366 163.168 151.218 140.314 130.289 120.999 112.314 104.107 96.230 88.420 72.798 68.005 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 272.404 247.775 226.387 207.685 191.180 176.483 163.284 151.336 140.436 130.419 121.143 112.481 104.314 96.508 88.843 74.195 70.671 66.569 61.539 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 272.547 247.910 226.515 207.807 191.298 176.599 163.399 151.452 140.556 130.547 121.283 112.642 104.510 96.764 89.220 75.030 71.909 68.561 64.847 60.619 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 272.690 248.044 226.642 207.928 191.415 176.713 163.513 151.567 140.675 130.671 121.419 112.797 104.696 97.003 89.560 75.641 72.718 69.687 66.486 63.039 59.273 55.165 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 272.831 248.177 226.768 208.048 191.531 176.827 163.625 151.680 140.791 130.794 121.552 112.947 104.873 97.225 89.867 76.132 73.328 70.471 67.526 64.454 61.210 57.758 54.090 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 272.971 248.309 226.892 208.167 191.646 176.939 163.737 151.792 140.906 130.914 121.682 113.092 105.042 97.434 90.147 76.547 73.824 71.077 68.285 65.424 62.468 59.390 56.173 52.816 49.339 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 273.111 248.440 227.016 208.285 191.760 177.050 163.847 151.903 141.019 131.033 121.809 113.232 105.204 97.629 90.403 76.910 74.246 71.576 68.886 66.160 63.381 60.530 57.594 54.564 51.443 48.247 45.005 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 273.249 248.570 227.139 208.402 191.873 177.160 163.955 152.012 141.131 131.149 121.933 113.369 105.359 97.813 90.637 77.235 74.616 72.003 69.386 66.754 64.093 61.392 58.640 55.829 52.955 50.023 47.048 44.048 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 273.386 248.699 227.261 208.519 191.985 177.269 164.063 152.120 141.241 131.264 122.055 113.501 105.508 97.987 90.852 77.530 74.947 72.379 69.817 67.253 64.678 62.082 59.458 56.798 54.098 51.359 48.585 45.789 42.984 40.190 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 273.523 248.828 227.382 208.634 192.095 177.377 164.170 152.227 141.350 131.377 122.174 113.631 105.651 98.152 91.052 77.801 75.249 72.716 70.198 67.687 65.176 62.658 60.126 57.576 55.002 52.404 49.783 47.145 44.499 41.857 39.233 99999.999 99999.999 99999.999 99999.999 99999.999 273.659 248.955 227.502 208.748 192.206 177.484 164.275 152.333 141.457 131.488 122.291 113.756 105.790 98.309 91.237 78.053 75.526 73.023 70.540 68.071 65.610 63.152 60.691 58.223 55.744 53.252 50.747 48.232 45.712 43.196 40.692 38.211 35.764 99999.999 99999.999 99999.999 273.793 249.081 227.622 208.862 192.315 177.591 164.380 152.437 141.564 131.597 122.406 113.879 105.924 98.459 91.410 78.290 75.783 73.306 70.852 68.417 65.997 63.586 61.181 58.777 56.371 53.961 51.546 49.128 46.709 44.294 41.891 39.506 37.149 34.827 99999.999 99999.999 273.927 249.207 227.740 208.975 192.423 177.696 164.484 152.541 141.669 131.705 122.519 114.000 106.055 98.604 91.574 78.513 76.025 73.568 71.139 68.733 66.346 63.975 61.614 59.261 56.913 54.568 52.224 49.883 47.545 45.214 42.894 40.591 38.312 36.062 33.849 31.678 274.061 249.332 227.858 209.087 192.531 177.800 164.587 152.643 141.772 131.812 122.630 114.118 106.182 98.743 91.731 78.724 76.252 73.814 71.406 69.025 66.666 64.326 62.003 59.692 57.391 55.098 52.812 50.533 48.261 45.998 43.748 41.514 39.302 37.116 34.961 32.843 275.352 250.541 228.995 210.167 193.566 178.804 165.570 153.619 142.753 132.812 123.664 115.200 107.331 99.981 93.083 80.422 78.045 75.713 73.424 71.175 68.964 66.789 64.647 62.537 60.458 58.407 56.383 54.385 52.412 50.464 48.539 46.637 44.758 42.902 41.069 39.259 276.580 251.687 230.072 211.186 194.540 179.743 166.486 154.521 143.652 133.718 124.587 116.151 108.321 101.021 94.187 81.704 79.372 77.089 74.852 72.660 70.510 68.400 66.329 64.294 62.295 60.329 58.395 56.492 54.619 52.775 50.958 49.168 47.403 45.664 43.949 42.258 277.758 252.783 231.099 212.157 195.466 180.633 167.349 155.367 144.489 134.554 125.431 117.011 109.205 101.937 95.143 82.768 80.462 78.207 76.001 73.841 71.725 69.651 67.618 65.624 63.667 61.746 59.859 58.005 56.182 54.391 52.628 50.894 49.187 47.507 45.852 44.222 278.897 253.839 232.087 213.088 196.352 181.483 168.171 156.169 145.278 135.337 126.215 117.804 110.012 102.764 95.997 83.692 81.404 79.168 76.981 74.841 72.747 70.696 68.687 66.718 64.788 62.894 61.036 59.212 57.420 55.660 53.930 52.230 50.558 48.913 47.295 45.702 280.003 254.862 233.041 213.986 197.205 182.300 168.959 156.935 146.028 136.078 126.953 118.544 110.760 103.525 96.776 84.520 82.244 80.020 77.846 75.721 73.641 71.606 69.613 67.662 65.749 63.873 62.034 60.230 58.459 56.720 55.012 53.334 51.685 50.064 48.469 46.900 281.084 255.858 233.967 214.857 198.030 183.088 169.718 157.670 146.747 136.785 127.654 119.243 111.463 104.235 97.497 85.275 83.007 80.792 78.628 76.512 74.443 72.419 70.438 68.498 66.597 64.735 62.909 61.119 59.362 57.638 55.946 54.283 52.650 51.045 49.467 47.915 282.143 256.830 234.869 215.703 198.831 183.853 170.452 158.381 147.439 137.464 128.323 119.908 112.127 104.903 98.172 85.973 83.711 81.502 79.345 77.236 75.175 73.159 71.186 69.254 67.363 65.510 63.694 61.914 60.167 58.454 56.772 55.121 53.499 51.906 50.340 48.800 99999.999 257.784 235.751 216.529 199.612 184.597 171.166 159.070 148.108 138.118 128.967 120.545 112.761 105.538 98.810 86.625 84.368 82.163 80.011 77.907 75.851 73.841 71.874 69.949 68.064 66.218 64.409 62.636 60.897 59.191 57.518 55.875 54.261 52.676 51.119 49.588 BO2- BO2(-) P-T:All Charge =-1. Radius(Å) = 1.81 Alk. = 0.000 Ref: Shock07 3 -1.000 1 -1.000 2 1.000 33 9.543 9.245 9.045 8.906 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.543 9.245 9.045 8.906 8.814 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.542 9.244 9.044 8.905 8.813 8.758 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.539 9.241 9.041 8.903 8.811 8.756 8.733 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.535 9.237 9.038 8.900 8.808 8.753 8.730 8.739 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.528 9.231 9.032 8.894 8.802 8.748 8.725 8.734 8.773 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.517 9.221 9.023 8.886 8.795 8.740 8.718 8.726 8.765 8.838 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.501 9.208 9.011 8.875 8.784 8.729 8.707 8.715 8.754 8.825 8.939 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.480 9.189 8.994 8.859 8.768 8.715 8.693 8.701 8.739 8.809 8.920 9.086 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.451 9.164 8.971 8.837 8.748 8.695 8.673 8.681 8.718 8.787 8.895 9.054 9.292 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.414 9.131 8.941 8.809 8.722 8.669 8.648 8.656 8.692 8.759 8.863 9.015 9.237 9.583 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.366 9.089 8.902 8.774 8.688 8.637 8.616 8.623 8.658 8.723 8.822 8.966 9.172 9.480 10.048 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.329 9.056 8.873 8.746 8.661 8.611 8.591 8.598 8.633 8.696 8.792 8.929 9.124 9.409 9.901 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.276 9.010 8.830 8.707 8.624 8.575 8.556 8.563 8.597 8.657 8.749 8.879 9.058 9.315 9.735 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.223 8.964 8.788 8.667 8.587 8.540 8.521 8.528 8.561 8.620 8.707 8.830 8.997 9.230 9.595 10.862 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.171 8.918 8.747 8.629 8.550 8.504 8.486 8.494 8.526 8.583 8.667 8.783 8.939 9.152 9.473 10.119 10.564 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.119 8.873 8.705 8.590 8.514 8.470 8.452 8.460 8.491 8.547 8.628 8.738 8.884 9.079 9.364 9.878 10.123 10.475 11.014 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.068 8.828 8.665 8.552 8.478 8.435 8.418 8.426 8.457 8.511 8.589 8.695 8.832 9.012 9.266 9.722 9.903 10.132 10.433 10.844 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.017 8.783 8.624 8.514 8.442 8.401 8.385 8.393 8.423 8.476 8.552 8.653 8.782 8.949 9.177 9.601 9.750 9.927 10.142 10.411 10.752 11.176 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.966 8.739 8.583 8.477 8.407 8.367 8.352 8.360 8.390 8.442 8.515 8.612 8.735 8.890 9.096 9.499 9.629 9.777 9.950 10.154 10.399 10.693 11.044 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.916 8.695 8.543 8.440 8.372 8.333 8.319 8.328 8.357 8.408 8.480 8.573 8.690 8.835 9.022 9.411 9.526 9.656 9.803 9.971 10.165 10.391 10.653 10.953 11.291 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.866 8.651 8.504 8.403 8.337 8.300 8.287 8.295 8.325 8.375 8.445 8.535 8.647 8.783 8.955 9.331 9.437 9.553 9.682 9.827 9.990 10.175 10.385 10.622 10.886 11.176 11.486 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.816 8.607 8.464 8.366 8.302 8.267 8.254 8.264 8.293 8.342 8.410 8.498 8.605 8.735 8.894 9.259 9.356 9.462 9.579 9.707 9.850 10.008 10.184 10.380 10.596 10.833 11.087 11.355 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.766 8.564 8.425 8.330 8.268 8.234 8.223 8.232 8.262 8.310 8.377 8.462 8.565 8.689 8.838 9.192 9.282 9.381 9.487 9.604 9.731 9.871 10.024 10.192 10.376 10.575 10.788 11.014 11.250 11.491 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.717 8.521 8.386 8.293 8.234 8.201 8.191 8.201 8.230 8.278 8.343 8.426 8.527 8.646 8.787 9.129 9.214 9.306 9.405 9.512 9.628 9.754 9.890 10.039 10.199 10.371 10.555 10.750 10.954 11.163 11.376 99999.999 99999.999 99999.999 99999.999 99999.999 8.668 8.478 8.347 8.257 8.200 8.169 8.160 8.170 8.200 8.247 8.311 8.392 8.490 8.605 8.739 9.070 9.151 9.237 9.330 9.429 9.536 9.651 9.775 9.908 10.051 10.204 10.366 10.538 10.716 10.901 11.090 11.279 11.467 99999.999 99999.999 99999.999 8.619 8.435 8.308 8.222 8.166 8.137 8.128 8.140 8.169 8.216 8.279 8.358 8.454 8.565 8.695 9.015 9.091 9.173 9.260 9.353 9.452 9.559 9.673 9.794 9.924 10.062 10.207 10.361 10.520 10.686 10.855 11.026 11.196 11.365 99999.999 99999.999 8.570 8.393 8.270 8.186 8.133 8.105 8.098 8.109 8.139 8.185 8.248 8.326 8.419 8.528 8.653 8.961 9.035 9.112 9.195 9.282 9.376 9.475 9.581 9.693 9.812 9.938 10.070 10.210 10.354 10.504 10.657 10.813 10.969 11.124 11.276 11.424 8.522 8.351 8.232 8.151 8.100 8.073 8.067 8.079 8.109 8.155 8.217 8.293 8.385 8.491 8.613 8.911 8.981 9.055 9.133 9.216 9.304 9.398 9.497 9.601 9.712 9.828 9.950 10.078 10.210 10.347 10.488 10.631 10.774 10.918 11.060 11.198 8.052 7.941 7.861 7.808 7.778 7.767 7.773 7.792 7.825 7.869 7.926 7.994 8.072 8.161 8.260 8.489 8.540 8.594 8.649 8.706 8.766 8.828 8.892 8.958 9.027 9.098 9.171 9.246 9.324 9.403 9.484 9.567 9.652 9.737 9.824 9.911 7.600 7.549 7.507 7.482 7.473 7.478 7.495 7.523 7.561 7.608 7.663 7.727 7.799 7.878 7.964 8.158 8.200 8.244 8.288 8.334 8.382 8.430 8.480 8.531 8.584 8.638 8.693 8.750 8.808 8.867 8.927 8.989 9.051 9.115 9.180 9.245 7.164 7.171 7.166 7.168 7.180 7.202 7.231 7.268 7.313 7.363 7.420 7.482 7.551 7.625 7.704 7.877 7.913 7.951 7.990 8.029 8.070 8.111 8.153 8.196 8.240 8.284 8.330 8.377 8.424 8.473 8.522 8.572 8.623 8.675 8.727 8.781 6.739 6.804 6.836 6.865 6.897 6.935 6.978 7.025 7.076 7.132 7.191 7.254 7.322 7.393 7.467 7.627 7.661 7.695 7.730 7.765 7.801 7.838 7.875 7.912 7.951 7.990 8.030 8.070 8.111 8.153 8.195 8.238 8.282 8.327 8.372 8.417 6.324 6.445 6.514 6.569 6.623 6.677 6.732 6.790 6.849 6.910 6.974 7.039 7.107 7.177 7.249 7.401 7.432 7.464 7.496 7.529 7.562 7.595 7.629 7.664 7.699 7.734 7.770 7.806 7.843 7.880 7.918 7.956 7.995 8.035 8.075 8.115 5.916 6.094 6.199 6.281 6.355 6.425 6.494 6.562 6.630 6.697 6.765 6.834 6.903 6.973 7.045 7.192 7.222 7.252 7.283 7.313 7.344 7.376 7.408 7.440 7.472 7.505 7.538 7.571 7.605 7.640 7.674 7.710 7.745 7.781 7.818 7.855 5.515 5.749 5.890 5.999 6.093 6.179 6.261 6.340 6.416 6.491 6.564 6.636 6.708 6.780 6.851 6.996 7.025 7.054 7.084 7.114 7.144 7.174 7.204 7.234 7.265 7.296 7.327 7.359 7.391 7.423 7.456 7.488 7.522 7.555 7.589 7.624 99999.999 5.408 5.586 5.721 5.835 5.938 6.033 6.123 6.208 6.290 6.369 6.446 6.520 6.594 6.667 6.811 6.840 6.869 6.898 6.927 6.956 6.985 7.014 7.044 7.073 7.103 7.133 7.163 7.194 7.225 7.256 7.287 7.319 7.351 7.383 7.416 BaCO3,aq BaCO3(0) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 3 -1.000 1 1.000 22 1.000 5 8.203 7.683 7.264 6.917 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.203 7.683 7.264 6.917 6.622 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.202 7.683 7.263 6.916 6.621 6.362 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.201 7.682 7.262 6.915 6.620 6.362 6.127 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.200 7.680 7.261 6.914 6.619 6.361 6.126 5.906 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.198 7.677 7.258 6.911 6.617 6.359 6.125 5.905 5.689 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.194 7.673 7.254 6.907 6.613 6.356 6.123 5.903 5.689 5.467 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.190 7.668 7.248 6.902 6.608 6.352 6.119 5.901 5.688 5.468 5.228 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.183 7.660 7.240 6.895 6.602 6.346 6.115 5.898 5.687 5.470 5.233 4.956 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.174 7.649 7.229 6.884 6.593 6.338 6.109 5.894 5.685 5.471 5.239 4.970 4.634 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.162 7.634 7.215 6.871 6.581 6.328 6.100 5.888 5.682 5.472 5.247 4.988 4.669 4.237 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.146 7.616 7.196 6.854 6.565 6.314 6.089 5.880 5.678 5.474 5.256 5.009 4.710 4.317 3.679 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.134 7.601 7.182 6.840 6.553 6.304 6.081 5.874 5.675 5.474 5.261 5.023 4.739 4.371 3.799 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.116 7.580 7.161 6.820 6.535 6.288 6.068 5.865 5.669 5.474 5.269 5.042 4.776 4.441 3.941 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.097 7.558 7.140 6.800 6.517 6.272 6.055 5.855 5.663 5.473 5.275 5.058 4.810 4.503 4.062 3.179 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.079 7.537 7.118 6.780 6.498 6.256 6.042 5.845 5.657 5.471 5.279 5.073 4.839 4.557 4.166 3.664 3.322 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.060 7.515 7.096 6.760 6.480 6.240 6.028 5.834 5.650 5.469 5.283 5.085 4.865 4.606 4.257 3.816 3.614 3.329 2.866 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.040 7.493 7.075 6.739 6.461 6.224 6.014 5.823 5.643 5.466 5.286 5.096 4.888 4.648 4.337 3.919 3.759 3.565 3.311 2.955 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.021 7.470 7.053 6.719 6.443 6.207 6.000 5.812 5.635 5.462 5.287 5.105 4.908 4.686 4.406 4.000 3.862 3.705 3.518 3.286 2.986 2.596 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.001 7.448 7.031 6.698 6.424 6.191 5.986 5.801 5.627 5.458 5.288 5.113 4.926 4.718 4.466 4.066 3.944 3.808 3.653 3.474 3.259 2.997 2.675 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.981 7.425 7.008 6.677 6.405 6.174 5.972 5.789 5.618 5.453 5.288 5.119 4.941 4.747 4.518 4.124 4.012 3.891 3.756 3.605 3.433 3.233 2.998 2.722 2.404 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.961 7.403 6.986 6.656 6.386 6.157 5.957 5.777 5.609 5.448 5.287 5.124 4.954 4.771 4.562 4.174 4.071 3.961 3.840 3.708 3.561 3.396 3.208 2.995 2.753 2.482 2.186 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.941 7.380 6.964 6.635 6.366 6.139 5.942 5.765 5.600 5.442 5.286 5.128 4.965 4.792 4.599 4.219 4.123 4.021 3.911 3.792 3.662 3.520 3.362 3.186 2.991 2.775 2.540 2.288 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.920 7.357 6.941 6.614 6.347 6.122 5.927 5.752 5.590 5.436 5.284 5.131 4.974 4.809 4.630 4.259 4.169 4.074 3.973 3.864 3.747 3.620 3.482 3.332 3.167 2.987 2.793 2.586 2.367 2.140 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.899 7.334 6.918 6.592 6.327 6.104 5.911 5.739 5.580 5.429 5.281 5.133 4.982 4.824 4.656 4.295 4.211 4.122 4.028 3.927 3.820 3.705 3.582 3.448 3.305 3.150 2.985 2.809 2.624 2.432 2.235 99999.999 99999.999 99999.999 99999.999 99999.999 7.878 7.310 6.895 6.571 6.307 6.086 5.896 5.726 5.570 5.422 5.278 5.134 4.987 4.836 4.677 4.328 4.249 4.165 4.077 3.983 3.884 3.779 3.666 3.546 3.418 3.282 3.137 2.984 2.823 2.657 2.487 2.314 2.143 99999.999 99999.999 99999.999 7.857 7.287 6.872 6.549 6.287 6.069 5.880 5.713 5.560 5.415 5.274 5.134 4.992 4.847 4.694 4.358 4.283 4.204 4.121 4.033 3.941 3.844 3.740 3.631 3.514 3.392 3.262 3.126 2.984 2.837 2.687 2.535 2.382 2.232 99999.999 99999.999 7.836 7.263 6.849 6.527 6.267 6.051 5.864 5.700 5.549 5.407 5.269 5.133 4.996 4.855 4.709 4.386 4.314 4.240 4.161 4.079 3.993 3.902 3.806 3.704 3.598 3.486 3.368 3.245 3.118 2.986 2.851 2.715 2.578 2.442 2.309 2.181 7.814 7.239 6.826 6.505 6.247 6.032 5.848 5.686 5.538 5.399 5.265 5.132 4.999 4.862 4.721 4.412 4.344 4.272 4.198 4.121 4.039 3.954 3.864 3.770 3.672 3.568 3.461 3.348 3.232 3.112 2.990 2.866 2.741 2.617 2.495 2.377 7.588 6.994 6.587 6.281 6.040 5.844 5.681 5.541 5.417 5.304 5.198 5.096 4.996 4.897 4.796 4.585 4.541 4.495 4.448 4.399 4.350 4.298 4.245 4.190 4.134 4.076 4.016 3.955 3.892 3.827 3.762 3.695 3.627 3.558 3.489 3.420 7.347 6.739 6.339 6.047 5.823 5.646 5.501 5.381 5.279 5.188 5.106 5.029 4.955 4.884 4.813 4.668 4.638 4.607 4.576 4.544 4.512 4.478 4.444 4.409 4.372 4.335 4.297 4.258 4.218 4.176 4.134 4.091 4.047 4.002 3.956 3.910 7.094 6.474 6.083 5.806 5.599 5.440 5.313 5.212 5.128 5.057 4.995 4.940 4.889 4.840 4.793 4.699 4.680 4.660 4.641 4.620 4.600 4.579 4.557 4.535 4.512 4.488 4.464 4.439 4.413 4.386 4.359 4.331 4.302 4.272 4.242 4.211 6.831 6.203 5.822 5.560 5.370 5.227 5.119 5.034 4.968 4.915 4.872 4.835 4.803 4.775 4.748 4.696 4.685 4.675 4.664 4.653 4.641 4.630 4.618 4.605 4.592 4.578 4.564 4.550 4.534 4.519 4.502 4.485 4.467 4.449 4.429 4.409 6.561 5.926 5.555 5.309 5.135 5.010 4.918 4.850 4.801 4.764 4.738 4.718 4.704 4.693 4.684 4.668 4.665 4.662 4.658 4.655 4.651 4.647 4.643 4.638 4.633 4.628 4.622 4.615 4.608 4.601 4.593 4.584 4.575 4.565 4.554 4.543 6.284 5.644 5.284 5.053 4.897 4.788 4.713 4.661 4.628 4.607 4.596 4.592 4.593 4.598 4.605 4.622 4.625 4.628 4.631 4.634 4.637 4.640 4.642 4.644 4.646 4.647 4.648 4.648 4.648 4.647 4.646 4.645 4.642 4.639 4.636 4.632 6.003 5.358 5.009 4.794 4.655 4.563 4.504 4.468 4.449 4.444 4.447 4.458 4.474 4.493 4.515 4.561 4.570 4.579 4.588 4.596 4.605 4.613 4.621 4.629 4.637 4.644 4.650 4.656 4.662 4.667 4.672 4.676 4.680 4.683 4.685 4.687 99999.999 5.069 4.731 4.532 4.410 4.335 4.291 4.271 4.267 4.276 4.293 4.318 4.348 4.380 4.415 4.488 4.502 4.516 4.531 4.545 4.558 4.572 4.585 4.598 4.610 4.623 4.634 4.646 4.656 4.667 4.676 4.686 4.694 4.702 4.710 4.716 Ba(HCO3)+ Ba(HCO3)(+1) P-T:All Charge = 1. Radius(Å) = 2.50 Alk. = 0.000 Ref: Shock07 2 1.000 22 1.000 5 -0.748 -1.017 -1.330 -1.657 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.748 -1.017 -1.330 -1.657 -1.990 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.747 -1.017 -1.330 -1.657 -1.990 -2.327 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.745 -1.015 -1.328 -1.656 -1.988 -2.326 -2.668 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.742 -1.013 -1.326 -1.653 -1.986 -2.323 -2.666 -3.016 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.738 -1.009 -1.323 -1.650 -1.983 -2.320 -2.662 -3.012 -3.375 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.731 -1.003 -1.317 -1.645 -1.978 -2.315 -2.657 -3.007 -3.368 -3.749 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.721 -0.995 -1.310 -1.638 -1.971 -2.308 -2.649 -2.999 -3.359 -3.739 -4.149 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.708 -0.983 -1.299 -1.628 -1.961 -2.298 -2.639 -2.988 -3.347 -3.724 -4.131 -4.587 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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99999.999 99999.999 99999.999 99999.999 99999.999 -0.617 -0.905 -1.227 -1.559 -1.894 -2.230 -2.569 -2.913 -3.264 -3.629 -4.015 -4.434 -4.905 -5.466 -6.242 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.586 -0.878 -1.203 -1.536 -1.871 -2.207 -2.545 -2.887 -3.236 -3.597 -3.977 -4.385 -4.838 -5.366 -6.069 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.556 -0.852 -1.179 -1.513 -1.849 -2.185 -2.522 -2.863 -3.210 -3.567 -3.940 -4.339 -4.775 -5.275 -5.917 -7.167 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.526 -0.827 -1.156 -1.491 -1.827 -2.163 -2.500 -2.839 -3.183 -3.537 -3.905 -4.295 -4.717 -5.191 -5.783 -6.653 -7.075 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.497 -0.802 -1.133 -1.470 -1.806 -2.142 -2.478 -2.815 -3.158 -3.509 -3.872 -4.253 -4.662 -5.115 -5.662 -6.476 -6.756 -7.121 -7.671 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.469 -0.778 -1.111 -1.448 -1.786 -2.121 -2.456 -2.793 -3.133 -3.481 -3.839 -4.214 -4.611 -5.044 -5.553 -6.349 -6.586 -6.859 -7.192 -7.633 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.442 -0.754 -1.089 -1.428 -1.765 -2.101 -2.435 -2.770 -3.109 -3.454 -3.808 -4.176 -4.563 -4.979 -5.456 -6.243 -6.459 -6.694 -6.959 -7.271 -7.654 -8.131 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.415 -0.731 -1.068 -1.408 -1.745 -2.081 -2.415 -2.749 -3.086 -3.428 -3.778 -4.140 -4.518 -4.919 -5.368 -6.152 -6.352 -6.566 -6.799 -7.058 -7.352 -7.696 -8.103 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.388 -0.708 -1.047 -1.388 -1.726 -2.061 -2.395 -2.728 -3.063 -3.403 -3.749 -4.106 -4.475 -4.864 -5.289 -6.070 -6.259 -6.459 -6.672 -6.901 -7.153 -7.433 -7.749 -8.108 -8.511 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.363 -0.686 -1.026 -1.368 -1.707 -2.042 -2.375 -2.707 -3.041 -3.378 -3.722 -4.073 -4.435 -4.813 -5.219 -5.995 -6.176 -6.366 -6.564 -6.775 -7.001 -7.245 -7.512 -7.805 -8.129 -8.483 -8.864 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.337 -0.664 -1.006 -1.349 -1.689 -2.024 -2.356 -2.687 -3.019 -3.354 -3.695 -4.042 -4.398 -4.766 -5.155 -5.927 -6.101 -6.281 -6.470 -6.667 -6.875 -7.097 -7.333 -7.588 -7.863 -8.160 -8.477 -8.812 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.313 -0.643 -0.987 -1.331 -1.670 -2.006 -2.337 -2.667 -2.998 -3.331 -3.669 -4.012 -4.362 -4.723 -5.099 -5.863 -6.031 -6.205 -6.385 -6.572 -6.767 -6.973 -7.189 -7.419 -7.662 -7.921 -8.195 -8.483 -8.783 -9.090 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.288 -0.622 -0.968 -1.313 -1.653 -1.988 -2.319 -2.648 -2.977 -3.308 -3.643 -3.983 -4.329 -4.682 -5.048 -5.803 -5.966 -6.134 -6.307 -6.486 -6.672 -6.865 -7.067 -7.278 -7.501 -7.734 -7.978 -8.233 -8.498 -8.769 -9.045 99999.999 99999.999 99999.999 99999.999 99999.999 -0.265 -0.602 -0.949 -1.295 -1.635 -1.970 -2.301 -2.629 -2.957 -3.286 -3.619 -3.955 -4.297 -4.645 -5.002 -5.747 -5.906 -6.068 -6.235 -6.407 -6.585 -6.769 -6.960 -7.158 -7.364 -7.579 -7.802 -8.034 -8.273 -8.517 -8.766 -9.017 -9.266 99999.999 99999.999 99999.999 -0.242 -0.582 -0.931 -1.277 -1.618 -1.953 -2.284 -2.611 -2.938 -3.265 -3.595 -3.928 -4.266 -4.610 -4.961 -5.694 -5.848 -6.006 -6.168 -6.335 -6.506 -6.682 -6.864 -7.051 -7.246 -7.447 -7.654 -7.868 -8.088 -8.312 -8.541 -8.770 -9.000 -9.227 99999.999 99999.999 -0.219 -0.562 -0.913 -1.260 -1.602 -1.937 -2.266 -2.593 -2.918 -3.244 -3.572 -3.903 -4.237 -4.576 -4.922 -5.643 -5.794 -5.948 -6.106 -6.267 -6.432 -6.602 -6.776 -6.956 -7.140 -7.330 -7.526 -7.726 -7.931 -8.140 -8.352 -8.566 -8.780 -8.992 -9.200 -9.404 -0.197 -0.543 -0.895 -1.243 -1.585 -1.920 -2.250 -2.575 -2.900 -3.224 -3.549 -3.878 -4.209 -4.545 -4.886 -5.595 -5.743 -5.893 -6.047 -6.203 -6.364 -6.528 -6.696 -6.868 -7.045 -7.226 -7.412 -7.602 -7.795 -7.992 -8.191 -8.392 -8.593 -8.793 -8.990 -9.184 0.002 -0.371 -0.737 -1.093 -1.438 -1.773 -2.099 -2.419 -2.733 -3.043 -3.352 -3.659 -3.966 -4.273 -4.581 -5.204 -5.330 -5.457 -5.586 -5.715 -5.845 -5.977 -6.110 -6.244 -6.379 -6.516 -6.655 -6.794 -6.935 -7.077 -7.220 -7.363 -7.507 -7.652 -7.796 -7.940 0.165 -0.230 -0.607 -0.969 -1.317 -1.652 -1.976 -2.290 -2.596 -2.897 -3.192 -3.485 -3.774 -4.062 -4.347 -4.916 -5.030 -5.144 -5.259 -5.373 -5.488 -5.604 -5.720 -5.836 -5.953 -6.071 -6.189 -6.307 -6.427 -6.546 -6.667 -6.788 -6.909 -7.031 -7.153 -7.275 0.299 -0.113 -0.499 -0.866 -1.216 -1.550 -1.872 -2.182 -2.483 -2.775 -3.061 -3.342 -3.618 -3.890 -4.159 -4.690 -4.796 -4.901 -5.006 -5.111 -5.216 -5.321 -5.426 -5.531 -5.636 -5.742 -5.847 -5.953 -6.060 -6.166 -6.273 -6.380 -6.488 -6.595 -6.703 -6.811 0.410 -0.016 -0.409 -0.780 -1.131 -1.465 -1.785 -2.092 -2.388 -2.674 -2.952 -3.223 -3.488 -3.748 -4.004 -4.506 -4.605 -4.703 -4.801 -4.899 -4.997 -5.094 -5.191 -5.289 -5.386 -5.483 -5.580 -5.677 -5.774 -5.871 -5.969 -6.066 -6.164 -6.262 -6.360 -6.458 0.502 0.064 -0.335 -0.708 -1.060 -1.394 -1.712 -2.015 -2.307 -2.588 -2.859 -3.122 -3.379 -3.629 -3.874 -4.352 -4.446 -4.539 -4.632 -4.724 -4.816 -4.907 -4.999 -5.090 -5.181 -5.271 -5.362 -5.452 -5.543 -5.633 -5.723 -5.814 -5.904 -5.994 -6.085 -6.176 0.579 0.131 -0.273 -0.648 -1.000 -1.333 -1.649 -1.950 -2.238 -2.514 -2.780 -3.037 -3.286 -3.528 -3.764 -4.222 -4.311 -4.400 -4.488 -4.576 -4.664 -4.750 -4.837 -4.923 -5.009 -5.095 -5.180 -5.265 -5.350 -5.435 -5.520 -5.605 -5.690 -5.774 -5.859 -5.944 0.643 0.187 -0.222 -0.598 -0.951 -1.282 -1.597 -1.895 -2.180 -2.452 -2.712 -2.964 -3.206 -3.441 -3.670 -4.110 -4.196 -4.281 -4.366 -4.450 -4.534 -4.617 -4.699 -4.781 -4.863 -4.945 -5.026 -5.107 -5.188 -5.268 -5.349 -5.429 -5.509 -5.590 -5.670 -5.750 99999.999 0.233 -0.179 -0.558 -0.909 -1.240 -1.552 -1.848 -2.130 -2.398 -2.654 -2.901 -3.137 -3.366 -3.588 -4.014 -4.097 -4.179 -4.261 -4.342 -4.422 -4.502 -4.581 -4.660 -4.738 -4.816 -4.894 -4.971 -5.049 -5.126 -5.202 -5.279 -5.356 -5.432 -5.509 -5.585 BaCl+ BaCl(+) P-T:All Charge = 1. Radius(Å) = 2.31 Alk. = 0.000 Ref: Shock07 2 1.000 22 1.000 3 0.660 0.498 0.290 0.059 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.660 0.498 0.290 0.059 -0.188 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.660 0.498 0.290 0.059 -0.188 -0.448 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.661 0.498 0.290 0.059 -0.188 -0.448 -0.721 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.662 0.499 0.291 0.060 -0.187 -0.447 -0.720 -1.007 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.663 0.500 0.292 0.060 -0.186 -0.446 -0.719 -1.006 -1.310 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.665 0.501 0.293 0.061 -0.185 -0.445 -0.717 -1.003 -1.307 -1.632 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.667 0.503 0.294 0.063 -0.183 -0.443 -0.714 -1.000 -1.302 -1.626 -1.983 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.671 0.505 0.296 0.065 -0.181 -0.440 -0.711 -0.995 -1.296 -1.618 -1.972 -2.374 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.676 0.508 0.299 0.068 -0.178 -0.436 -0.706 -0.989 -1.288 -1.608 -1.957 -2.351 -2.816 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.682 0.512 0.302 0.071 -0.174 -0.431 -0.700 -0.982 -1.278 -1.594 -1.938 -2.323 -2.772 -3.332 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.690 0.517 0.306 0.075 -0.169 -0.425 -0.693 -0.972 -1.266 -1.577 -1.915 -2.289 -2.720 -3.245 -3.994 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.695 0.521 0.310 0.079 -0.166 -0.421 -0.687 -0.965 -1.256 -1.565 -1.897 -2.264 -2.681 -3.183 -3.878 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.703 0.526 0.314 0.083 -0.161 -0.415 -0.679 -0.955 -1.243 -1.548 -1.874 -2.230 -2.630 -3.101 -3.732 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.711 0.530 0.318 0.087 -0.156 -0.409 -0.672 -0.946 -1.231 -1.532 -1.852 -2.198 -2.583 -3.027 -3.604 -4.501 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.718 0.535 0.321 0.091 -0.152 -0.404 -0.665 -0.937 -1.219 -1.516 -1.830 -2.168 -2.539 -2.960 -3.490 -4.177 -4.494 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.724 0.539 0.325 0.094 -0.148 -0.399 -0.658 -0.928 -1.208 -1.501 -1.810 -2.140 -2.498 -2.899 -3.389 -4.058 -4.283 -4.569 -5.004 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.731 0.543 0.328 0.098 -0.144 -0.394 -0.652 -0.920 -1.197 -1.487 -1.792 -2.114 -2.461 -2.843 -3.298 -3.966 -4.164 -4.386 -4.655 -5.010 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.737 0.547 0.331 0.101 -0.140 -0.389 -0.646 -0.912 -1.187 -1.474 -1.774 -2.090 -2.426 -2.792 -3.217 -3.887 -4.070 -4.268 -4.487 -4.743 -5.056 -5.451 99999.999 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-17.504 -17.174 -17.077 -17.130 -17.291 -17.536 -17.849 -18.222 -18.650 -19.128 -19.654 -20.223 -20.833 -21.482 -22.177 -23.633 -23.952 -24.279 -24.616 -24.963 -25.321 -25.691 -26.074 -26.471 -26.884 -27.315 -27.763 -28.229 -28.710 -29.203 -29.703 99999.999 99999.999 99999.999 99999.999 99999.999 -17.454 -17.126 -17.031 -17.085 -17.246 -17.489 -17.801 -18.172 -18.595 -19.068 -19.587 -20.148 -20.747 -21.383 -22.057 -23.497 -23.808 -24.127 -24.455 -24.792 -25.138 -25.494 -25.862 -26.241 -26.632 -27.037 -27.454 -27.883 -28.324 -28.773 -29.227 -29.682 -30.131 99999.999 99999.999 99999.999 -17.404 -17.079 -16.986 -17.040 -17.201 -17.444 -17.754 -18.121 -18.541 -19.009 -19.522 -20.075 -20.665 -21.289 -21.948 -23.367 -23.670 -23.982 -24.301 -24.628 -24.964 -25.309 -25.664 -26.028 -26.403 -26.787 -27.182 -27.585 -27.997 -28.415 -28.837 -29.258 -29.676 -30.085 99999.999 99999.999 -17.355 -17.033 -16.941 -16.996 -17.157 -17.399 -17.707 -18.072 -18.488 -18.951 -19.458 -20.003 -20.585 -21.200 -21.847 -23.241 -23.538 -23.842 -24.154 -24.473 -24.799 -25.134 -25.478 -25.829 -26.190 -26.559 -26.936 -27.320 -27.710 -28.105 -28.503 -28.900 -29.295 -29.682 -30.059 -30.421 -17.306 -16.986 -16.896 -16.952 -17.113 -17.354 -17.660 -18.022 -18.435 -18.894 -19.395 -19.934 -20.508 -21.114 -21.750 -23.120 -23.411 -23.708 -24.012 -24.323 -24.642 -24.968 -25.301 -25.642 -25.990 -26.346 -26.709 -27.077 -27.451 -27.829 -28.208 -28.587 -28.964 -29.335 -29.697 -30.047 -16.854 -16.547 -16.467 -16.529 -16.689 -16.924 -17.217 -17.558 -17.941 -18.362 -18.817 -19.302 -19.815 -20.351 -20.908 -22.086 -22.331 -22.581 -22.834 -23.090 -23.351 -23.616 -23.884 -24.157 -24.433 -24.713 -24.996 -25.283 -25.573 -25.866 -26.160 -26.456 -26.753 -27.051 -27.348 -27.644 -16.453 -16.142 -16.067 -16.132 -16.292 -16.522 -16.806 -17.133 -17.495 -17.889 -18.311 -18.757 -19.225 -19.711 -20.215 -21.265 -21.482 -21.702 -21.924 -22.148 -22.375 -22.604 -22.836 -23.070 -23.307 -23.546 -23.788 -24.033 -24.279 -24.528 -24.780 -25.033 -25.288 -25.545 -25.803 -26.062 -16.093 -15.766 -15.690 -15.757 -15.917 -16.144 -16.421 -16.737 -17.085 -17.458 -17.855 -18.271 -18.706 -19.155 -19.618 -20.576 -20.773 -20.972 -21.172 -21.373 -21.577 -21.782 -21.989 -22.197 -22.408 -22.620 -22.835 -23.051 -23.269 -23.488 -23.710 -23.933 -24.158 -24.385 -24.613 -24.843 -15.765 -15.414 -15.334 -15.400 -15.560 -15.785 -16.057 -16.365 -16.701 -17.060 -17.437 -17.831 -18.239 -18.659 -19.090 -19.978 -20.159 -20.342 -20.525 -20.710 -20.897 -21.084 -21.273 -21.463 -21.654 -21.847 -22.041 -22.236 -22.433 -22.631 -22.831 -23.033 -23.235 -23.440 -23.646 -23.853 -15.465 -15.082 -14.995 -15.060 -15.219 -15.442 -15.711 -16.013 -16.340 -16.687 -17.050 -17.426 -17.813 -18.210 -18.615 -19.447 -19.616 -19.786 -19.957 -20.128 -20.301 -20.475 -20.649 -20.825 -21.002 -21.179 -21.358 -21.538 -21.719 -21.901 -22.084 -22.269 -22.455 -22.642 -22.830 -23.020 -15.187 -14.767 -14.671 -14.733 -14.891 -15.113 -15.379 -15.677 -15.997 -16.335 -16.687 -17.048 -17.419 -17.797 -18.182 -18.967 -19.126 -19.286 -19.447 -19.608 -19.770 -19.933 -20.096 -20.260 -20.425 -20.591 -20.758 -20.926 -21.094 -21.264 -21.434 -21.606 -21.778 -21.952 -22.127 -22.302 -14.927 -14.466 -14.359 -14.418 -14.575 -14.796 -15.060 -15.354 -15.670 -16.001 -16.343 -16.694 -17.051 -17.414 -17.782 -18.529 -18.680 -18.832 -18.984 -19.137 -19.290 -19.444 -19.598 -19.753 -19.909 -20.065 -20.222 -20.380 -20.538 -20.698 -20.858 -21.019 -21.181 -21.344 -21.508 -21.673 99999.999 -14.177 -14.058 -14.114 -14.269 -14.489 -14.752 -15.044 -15.356 -15.681 -16.017 -16.358 -16.705 -17.056 -17.409 -18.125 -18.270 -18.414 -18.559 -18.705 -18.851 -18.997 -19.144 -19.292 -19.440 -19.588 -19.737 -19.887 -20.037 -20.188 -20.340 -20.493 -20.647 -20.801 -20.956 -21.113 BaF+ BaF(+) P-T:All Charge = 1. Radius(Å) = 2.31 Alk. = 0.000 Ref: Shock07 2 1.000 22 1.000 23 0.278 0.183 0.029 -0.155 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.278 0.183 0.029 -0.155 -0.360 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.278 0.183 0.030 -0.155 -0.360 -0.581 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.279 0.184 0.030 -0.155 -0.360 -0.581 -0.818 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.280 0.184 0.030 -0.154 -0.359 -0.580 -0.818 -1.072 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.281 0.185 0.031 -0.153 -0.358 -0.579 -0.816 -1.070 -1.342 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.283 0.186 0.032 -0.152 -0.357 -0.578 -0.815 -1.068 -1.339 -1.635 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.286 0.188 0.034 -0.151 -0.355 -0.576 -0.812 -1.064 -1.335 -1.629 -1.957 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.290 0.191 0.036 -0.149 -0.353 -0.573 -0.808 -1.059 -1.329 -1.621 -1.946 -2.320 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.295 0.194 0.039 -0.146 -0.350 -0.569 -0.804 -1.053 -1.321 -1.610 -1.931 -2.298 -2.734 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.302 0.198 0.042 -0.142 -0.346 -0.564 -0.798 -1.046 -1.311 -1.597 -1.912 -2.269 -2.690 -3.215 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.310 0.204 0.046 -0.138 -0.341 -0.558 -0.790 -1.036 -1.298 -1.580 -1.888 -2.235 -2.638 -3.131 -3.822 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.316 0.208 0.050 -0.135 -0.337 -0.554 -0.784 -1.029 -1.288 -1.567 -1.871 -2.210 -2.599 -3.070 -3.723 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.325 0.213 0.054 -0.130 -0.332 -0.548 -0.776 -1.018 -1.275 -1.550 -1.847 -2.175 -2.548 -2.990 -3.587 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.333 0.218 0.059 -0.126 -0.327 -0.542 -0.769 -1.009 -1.263 -1.533 -1.824 -2.143 -2.500 -2.916 -3.463 -3.818 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.341 0.223 0.063 -0.122 -0.322 -0.536 -0.762 -0.999 -1.251 -1.517 -1.803 -2.113 -2.456 -2.849 -3.350 -3.792 -3.954 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.349 0.228 0.067 -0.118 -0.318 -0.531 -0.755 -0.991 -1.239 -1.502 -1.783 -2.085 -2.415 -2.787 -3.249 -3.744 -3.898 -4.076 -4.355 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.357 0.233 0.070 -0.114 -0.314 -0.525 -0.748 -0.982 -1.228 -1.488 -1.763 -2.058 -2.377 -2.731 -3.157 -3.686 -3.838 -4.000 -4.184 -4.428 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.364 0.237 0.074 -0.111 -0.310 -0.520 -0.742 -0.974 -1.217 -1.474 -1.745 -2.033 -2.342 -2.680 -3.075 -3.628 -3.777 -3.932 -4.097 -4.282 -4.509 -4.804 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.371 0.241 0.077 -0.107 -0.306 -0.515 -0.735 -0.966 -1.207 -1.460 -1.727 -2.009 -2.309 -2.633 -3.002 -3.572 -3.717 -3.867 -4.023 -4.190 -4.375 -4.590 -4.848 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.377 0.245 0.080 -0.104 -0.302 -0.511 -0.729 -0.958 -1.197 -1.448 -1.711 -1.987 -2.279 -2.591 -2.937 -3.520 -3.661 -3.806 -3.956 -4.113 -4.280 -4.462 -4.667 -4.901 -5.169 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.384 0.249 0.083 -0.101 -0.299 -0.506 -0.724 -0.951 -1.188 -1.435 -1.695 -1.966 -2.251 -2.552 -2.880 -3.471 -3.608 -3.749 -3.893 -4.044 -4.201 -4.367 -4.545 -4.740 -4.956 -5.194 -5.454 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.390 0.252 0.086 -0.098 -0.295 -0.502 -0.718 -0.944 -1.179 -1.424 -1.680 -1.947 -2.225 -2.517 -2.830 -3.425 -3.558 -3.695 -3.835 -3.979 -4.129 -4.285 -4.450 -4.624 -4.810 -5.011 -5.227 -5.456 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.396 0.256 0.089 -0.096 -0.292 -0.498 -0.713 -0.937 -1.170 -1.412 -1.665 -1.928 -2.201 -2.486 -2.786 -3.381 -3.511 -3.644 -3.780 -3.920 -4.064 -4.213 -4.368 -4.529 -4.698 -4.877 -5.065 -5.263 -5.469 -5.680 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.401 0.259 0.091 -0.093 -0.289 -0.494 -0.708 -0.930 -1.161 -1.402 -1.651 -1.911 -2.179 -2.457 -2.747 -3.339 -3.466 -3.596 -3.728 -3.864 -4.003 -4.147 -4.294 -4.447 -4.605 -4.769 -4.940 -5.118 -5.301 -5.488 -5.677 99999.999 99999.999 99999.999 99999.999 99999.999 0.407 0.262 0.093 -0.091 -0.286 -0.491 -0.703 -0.924 -1.153 -1.391 -1.638 -1.894 -2.158 -2.431 -2.714 -3.300 -3.424 -3.550 -3.679 -3.811 -3.947 -4.085 -4.227 -4.373 -4.523 -4.678 -4.837 -5.001 -5.168 -5.339 -5.511 -5.683 -5.853 99999.999 99999.999 99999.999 0.412 0.264 0.096 -0.089 -0.283 -0.487 -0.699 -0.918 -1.145 -1.381 -1.625 -1.878 -2.139 -2.407 -2.684 -3.262 -3.383 -3.507 -3.633 -3.762 -3.893 -4.028 -4.165 -4.306 -4.450 -4.597 -4.748 -4.902 -5.058 -5.217 -5.377 -5.537 -5.695 -5.850 99999.999 99999.999 0.417 0.267 0.098 -0.086 -0.281 -0.484 -0.694 -0.912 -1.138 -1.371 -1.613 -1.863 -2.120 -2.385 -2.657 -3.226 -3.345 -3.466 -3.589 -3.715 -3.843 -3.973 -4.107 -4.243 -4.382 -4.523 -4.668 -4.814 -4.963 -5.113 -5.264 -5.415 -5.564 -5.711 -5.853 -5.989 0.422 0.270 0.099 -0.084 -0.279 -0.481 -0.690 -0.906 -1.130 -1.362 -1.601 -1.849 -2.103 -2.364 -2.632 -3.192 -3.308 -3.427 -3.547 -3.670 -3.795 -3.922 -4.052 -4.184 -4.319 -4.456 -4.595 -4.736 -4.878 -5.022 -5.166 -5.310 -5.453 -5.593 -5.730 -5.862 0.458 0.286 0.111 -0.072 -0.261 -0.456 -0.656 -0.860 -1.069 -1.283 -1.503 -1.727 -1.956 -2.189 -2.426 -2.912 -3.012 -3.112 -3.214 -3.316 -3.420 -3.524 -3.630 -3.737 -3.845 -3.954 -4.065 -4.176 -4.288 -4.400 -4.513 -4.627 -4.741 -4.854 -4.968 -5.080 0.476 0.290 0.112 -0.069 -0.255 -0.443 -0.635 -0.830 -1.027 -1.227 -1.430 -1.637 -1.847 -2.059 -2.273 -2.710 -2.798 -2.887 -2.976 -3.066 -3.157 -3.248 -3.340 -3.433 -3.526 -3.620 -3.714 -3.809 -3.905 -4.002 -4.099 -4.197 -4.295 -4.394 -4.493 -4.592 0.482 0.284 0.104 -0.075 -0.256 -0.439 -0.624 -0.810 -0.997 -1.186 -1.377 -1.569 -1.764 -1.959 -2.156 -2.554 -2.634 -2.715 -2.796 -2.877 -2.958 -3.040 -3.122 -3.205 -3.288 -3.371 -3.455 -3.539 -3.624 -3.709 -3.795 -3.882 -3.968 -4.056 -4.143 -4.232 0.476 0.269 0.088 -0.088 -0.265 -0.442 -0.621 -0.799 -0.978 -1.158 -1.337 -1.518 -1.700 -1.882 -2.064 -2.432 -2.505 -2.579 -2.653 -2.727 -2.802 -2.876 -2.951 -3.026 -3.101 -3.177 -3.253 -3.329 -3.405 -3.482 -3.560 -3.638 -3.716 -3.794 -3.873 -3.953 0.462 0.247 0.066 -0.107 -0.279 -0.451 -0.624 -0.796 -0.967 -1.138 -1.309 -1.479 -1.650 -1.821 -1.991 -2.333 -2.401 -2.470 -2.538 -2.607 -2.675 -2.744 -2.813 -2.882 -2.951 -3.020 -3.090 -3.160 -3.230 -3.300 -3.371 -3.442 -3.514 -3.585 -3.657 -3.730 0.441 0.220 0.040 -0.131 -0.298 -0.465 -0.632 -0.798 -0.962 -1.126 -1.289 -1.451 -1.612 -1.773 -1.933 -2.252 -2.316 -2.380 -2.444 -2.508 -2.572 -2.636 -2.700 -2.764 -2.828 -2.892 -2.957 -3.021 -3.086 -3.152 -3.217 -3.283 -3.349 -3.415 -3.481 -3.548 0.414 0.188 0.009 -0.158 -0.322 -0.484 -0.645 -0.805 -0.963 -1.120 -1.276 -1.430 -1.583 -1.735 -1.886 -2.187 -2.247 -2.307 -2.366 -2.426 -2.486 -2.546 -2.606 -2.666 -2.726 -2.786 -2.846 -2.907 -2.967 -3.028 -3.089 -3.150 -3.212 -3.273 -3.336 -3.398 99999.999 0.153 -0.026 -0.190 -0.349 -0.506 -0.661 -0.816 -0.969 -1.120 -1.269 -1.416 -1.562 -1.706 -1.849 -2.133 -2.190 -2.246 -2.302 -2.359 -2.415 -2.471 -2.528 -2.584 -2.641 -2.697 -2.754 -2.810 -2.867 -2.925 -2.982 -3.039 -3.097 -3.155 -3.213 -3.272 CH4,aq CH4 P-T:All Charge = 0. Radius(Å) = 9.99 Alk. = 0.000 Ref: Shock07 4 -1.000 4 1.000 5 1.000 6 1.000 2 5.807 5.893 5.956 5.995 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.807 5.893 5.956 5.995 6.016 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.806 5.893 5.955 5.995 6.016 6.022 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.805 5.892 5.955 5.995 6.016 6.021 6.014 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.804 5.891 5.954 5.995 6.016 6.021 6.014 5.996 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.801 5.890 5.953 5.994 6.015 6.021 6.014 5.996 5.968 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.797 5.888 5.952 5.993 6.014 6.020 6.013 5.995 5.968 5.931 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.791 5.884 5.950 5.991 6.013 6.019 6.012 5.995 5.967 5.931 5.885 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.783 5.880 5.947 5.989 6.012 6.018 6.011 5.994 5.967 5.931 5.885 5.828 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.773 5.874 5.943 5.986 6.009 6.016 6.010 5.993 5.966 5.930 5.885 5.829 5.752 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.759 5.866 5.938 5.983 6.007 6.014 6.008 5.991 5.965 5.930 5.885 5.830 5.758 5.643 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.741 5.856 5.932 5.979 6.004 6.012 6.006 5.990 5.964 5.929 5.886 5.832 5.763 5.663 5.446 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.726 5.849 5.927 5.975 6.001 6.010 6.005 5.989 5.963 5.929 5.886 5.833 5.766 5.674 5.512 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.706 5.838 5.920 5.971 5.998 6.008 6.003 5.988 5.962 5.928 5.886 5.834 5.770 5.686 5.560 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.685 5.827 5.914 5.967 5.996 6.006 6.002 5.987 5.962 5.928 5.886 5.836 5.774 5.694 5.587 4.054 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.664 5.816 5.907 5.963 5.993 6.004 6.001 5.986 5.961 5.928 5.887 5.837 5.776 5.701 5.604 4.887 4.441 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.642 5.805 5.901 5.959 5.991 6.003 6.000 5.985 5.961 5.928 5.888 5.838 5.779 5.706 5.616 5.109 4.893 4.574 4.131 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.621 5.794 5.895 5.956 5.988 6.001 5.999 5.985 5.961 5.929 5.888 5.840 5.782 5.711 5.625 5.222 5.080 4.891 4.638 4.314 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.599 5.784 5.889 5.952 5.987 6.000 5.999 5.985 5.961 5.929 5.889 5.841 5.784 5.715 5.632 5.292 5.186 5.053 4.884 4.672 4.416 4.127 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.577 5.773 5.884 5.949 5.985 6.000 5.999 5.985 5.962 5.930 5.890 5.843 5.786 5.719 5.639 5.343 5.256 5.152 5.027 4.874 4.692 4.479 4.242 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.555 5.763 5.878 5.946 5.983 5.999 5.999 5.986 5.963 5.931 5.892 5.845 5.789 5.723 5.644 5.380 5.307 5.221 5.121 5.003 4.863 4.702 4.519 4.319 4.110 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.533 5.752 5.873 5.943 5.982 5.999 5.999 5.986 5.963 5.932 5.893 5.846 5.791 5.726 5.650 5.410 5.346 5.272 5.188 5.091 4.979 4.851 4.706 4.546 4.372 4.191 4.008 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.511 5.742 5.868 5.941 5.981 5.999 5.999 5.987 5.965 5.934 5.895 5.848 5.794 5.730 5.655 5.435 5.377 5.312 5.239 5.157 5.063 4.957 4.839 4.707 4.563 4.410 4.251 4.089 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.489 5.732 5.862 5.938 5.980 5.999 6.000 5.988 5.966 5.935 5.897 5.851 5.797 5.734 5.661 5.455 5.402 5.344 5.279 5.207 5.127 5.037 4.936 4.826 4.705 4.575 4.438 4.295 4.150 4.005 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.466 5.721 5.858 5.936 5.980 5.999 6.001 5.989 5.967 5.937 5.898 5.853 5.800 5.738 5.666 5.473 5.424 5.371 5.312 5.248 5.176 5.098 5.011 4.916 4.813 4.701 4.582 4.458 4.329 4.198 4.066 99999.999 99999.999 99999.999 99999.999 99999.999 5.443 5.711 5.853 5.934 5.979 5.999 6.002 5.991 5.969 5.938 5.901 5.855 5.803 5.742 5.671 5.488 5.443 5.393 5.340 5.281 5.217 5.147 5.070 4.987 4.897 4.799 4.696 4.586 4.472 4.354 4.235 4.115 3.995 99999.999 99999.999 99999.999 5.421 5.701 5.848 5.932 5.979 6.000 6.003 5.992 5.971 5.940 5.903 5.858 5.806 5.746 5.677 5.502 5.459 5.413 5.363 5.309 5.250 5.187 5.118 5.044 4.964 4.878 4.786 4.689 4.588 4.482 4.374 4.264 4.154 4.044 99999.999 99999.999 5.398 5.691 5.843 5.930 5.979 6.001 6.004 5.994 5.973 5.943 5.905 5.861 5.809 5.750 5.683 5.514 5.473 5.430 5.383 5.333 5.279 5.221 5.158 5.091 5.019 4.942 4.860 4.773 4.682 4.587 4.489 4.389 4.288 4.186 4.083 3.982 5.375 5.681 5.839 5.929 5.979 6.002 6.006 5.996 5.975 5.945 5.908 5.864 5.813 5.754 5.688 5.525 5.486 5.445 5.401 5.354 5.303 5.250 5.192 5.131 5.065 4.995 4.921 4.842 4.760 4.674 4.585 4.494 4.401 4.306 4.211 4.116 5.138 5.583 5.800 5.920 5.987 6.020 6.030 6.023 6.004 5.976 5.940 5.898 5.849 5.796 5.737 5.604 5.574 5.543 5.512 5.479 5.446 5.411 5.375 5.338 5.299 5.260 5.219 5.177 5.133 5.089 5.043 4.996 4.948 4.899 4.849 4.798 4.893 5.490 5.772 5.924 6.008 6.051 6.067 6.064 6.047 6.019 5.984 5.942 5.894 5.842 5.786 5.662 5.636 5.609 5.581 5.553 5.524 5.495 5.465 5.434 5.403 5.372 5.339 5.307 5.274 5.240 5.206 5.171 5.136 5.100 5.065 5.028 4.640 5.401 5.751 5.937 6.040 6.094 6.115 6.115 6.100 6.073 6.037 5.995 5.947 5.895 5.840 5.719 5.694 5.668 5.642 5.615 5.588 5.561 5.533 5.505 5.477 5.448 5.419 5.390 5.360 5.331 5.301 5.271 5.240 5.210 5.179 5.148 4.383 5.315 5.736 5.958 6.081 6.145 6.173 6.176 6.162 6.135 6.099 6.056 6.007 5.955 5.899 5.778 5.753 5.727 5.701 5.675 5.649 5.622 5.596 5.569 5.541 5.514 5.486 5.458 5.430 5.402 5.374 5.346 5.317 5.289 5.260 5.232 4.120 5.231 5.727 5.986 6.128 6.204 6.238 6.244 6.231 6.204 6.168 6.124 6.074 6.020 5.963 5.841 5.815 5.789 5.764 5.737 5.711 5.685 5.658 5.631 5.604 5.577 5.550 5.522 5.495 5.467 5.440 5.412 5.385 5.357 5.329 5.301 3.854 5.150 5.723 6.020 6.182 6.269 6.309 6.318 6.306 6.280 6.242 6.197 6.146 6.091 6.032 5.907 5.881 5.855 5.829 5.802 5.776 5.749 5.722 5.695 5.668 5.641 5.613 5.586 5.558 5.531 5.503 5.476 5.448 5.421 5.393 5.366 3.586 5.072 5.723 6.059 6.242 6.340 6.386 6.398 6.388 6.361 6.323 6.276 6.223 6.166 6.105 5.977 5.951 5.924 5.897 5.870 5.843 5.816 5.788 5.761 5.733 5.706 5.678 5.650 5.623 5.595 5.567 5.539 5.512 5.484 5.456 5.428 99999.999 4.995 5.726 6.102 6.306 6.416 6.468 6.483 6.473 6.446 6.407 6.359 6.305 6.246 6.183 6.051 6.024 5.996 5.969 5.941 5.913 5.885 5.857 5.829 5.801 5.773 5.745 5.717 5.689 5.660 5.632 5.604 5.576 5.548 5.519 5.491 CH4,aq CH4 P-T:All Charge = 0. Radius(Å) = 9.99 Alk. = 0.000 Ref: Shock07 4 1.000 1 1.000 5 -2.000 31 1.000 2 157.905 144.210 132.395 122.109 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 157.905 144.210 132.395 122.109 113.065 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 157.907 144.211 132.396 122.110 113.066 105.039 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 157.909 144.214 132.399 122.113 113.069 105.042 97.855 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 157.912 144.218 132.403 122.117 113.073 105.046 97.859 91.373 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 157.918 144.224 132.409 122.123 113.079 105.052 97.866 91.379 85.478 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 157.926 144.234 132.419 122.133 113.089 105.062 97.875 91.389 85.488 80.075 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 157.938 144.247 132.433 122.147 113.102 105.075 97.889 91.403 85.503 80.092 75.082 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 157.955 144.266 132.452 122.166 113.121 105.094 97.908 91.422 85.523 80.114 75.108 70.420 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 157.977 144.291 132.478 122.191 113.147 105.119 97.933 91.448 85.551 80.144 75.143 70.464 66.006 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 158.006 144.324 132.512 122.225 113.180 105.152 97.966 91.482 85.586 80.182 75.187 70.520 66.088 61.726 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 158.043 144.367 132.555 122.268 113.222 105.194 98.008 91.525 85.631 80.231 75.243 70.589 66.185 61.901 57.314 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 158.071 144.400 132.589 122.302 113.255 105.227 98.041 91.558 85.666 80.269 75.286 70.641 66.255 62.017 57.651 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 158.112 144.447 132.637 122.350 113.303 105.274 98.088 91.606 85.715 80.322 75.345 70.712 66.349 62.162 57.968 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 158.152 144.494 132.685 122.397 113.350 105.320 98.135 91.653 85.764 80.374 75.403 70.780 66.436 62.289 58.201 46.729 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 158.191 144.540 132.733 122.445 113.397 105.367 98.181 91.700 85.812 80.425 75.459 70.846 66.518 62.403 58.391 49.706 46.943 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 158.231 144.587 132.781 122.493 113.444 105.413 98.227 91.747 85.860 80.475 75.514 70.909 66.595 62.507 58.552 50.555 48.606 46.301 43.496 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 158.270 144.633 132.828 122.540 113.491 105.460 98.273 91.793 85.908 80.525 75.568 70.970 66.669 62.603 58.693 51.028 49.340 47.507 45.457 43.130 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 158.308 144.679 132.876 122.587 113.537 105.506 98.319 91.839 85.955 80.574 75.621 71.029 66.739 62.692 58.819 51.356 49.793 48.161 46.424 44.543 42.495 40.290 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 158.346 144.724 132.923 122.634 113.584 105.552 98.365 91.885 86.002 80.623 75.673 71.087 66.807 62.776 58.933 51.608 50.119 48.595 47.016 45.360 43.607 41.746 39.785 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 158.384 144.770 132.970 122.682 113.630 105.597 98.410 91.931 86.048 80.671 75.724 71.144 66.872 62.855 59.038 51.814 50.374 48.917 47.431 45.904 44.320 42.668 40.945 39.157 37.325 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 158.422 144.815 133.017 122.728 113.676 105.643 98.455 91.976 86.094 80.719 75.775 71.199 66.934 62.930 59.134 51.988 50.583 49.173 47.749 46.302 44.823 43.303 41.736 40.121 38.466 36.782 35.088 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 158.459 144.860 133.064 122.775 113.723 105.689 98.501 92.021 86.140 80.766 75.824 71.253 66.995 63.002 59.223 52.141 50.762 49.385 48.004 46.613 45.205 43.772 42.310 40.816 39.291 37.740 36.173 34.603 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 158.496 144.905 133.111 122.822 113.769 105.734 98.546 92.066 86.185 80.812 75.873 71.305 67.054 63.070 59.307 52.277 50.919 49.568 48.219 46.868 45.509 44.138 42.750 41.342 39.912 38.463 36.999 35.527 34.057 32.597 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 158.532 144.950 133.158 122.869 113.815 105.779 98.590 92.111 86.230 80.859 75.922 71.357 67.111 63.135 59.386 52.400 51.059 49.728 48.404 47.083 45.762 44.436 43.102 41.756 40.397 39.025 37.642 36.252 34.860 33.474 32.099 99999.999 99999.999 99999.999 99999.999 99999.999 158.568 144.995 133.204 122.915 113.861 105.825 98.635 92.155 86.275 80.905 75.970 71.408 67.166 63.198 59.460 52.513 51.185 49.871 48.567 47.270 45.978 44.686 43.392 42.093 40.788 39.476 38.156 36.832 35.506 34.183 32.867 31.566 30.282 99999.999 99999.999 99999.999 158.604 145.039 133.251 122.962 113.906 105.870 98.680 92.200 86.320 80.950 76.017 71.458 67.221 63.259 59.530 52.618 51.301 50.000 48.713 47.435 46.166 44.901 43.639 42.376 41.113 39.846 38.577 37.305 36.034 34.764 33.501 32.248 31.009 29.789 99999.999 99999.999 158.640 145.084 133.297 123.008 113.952 105.915 98.724 92.244 86.364 80.995 76.064 71.507 67.274 63.318 59.598 52.716 51.409 50.119 48.845 47.583 46.332 45.089 43.852 42.619 41.388 40.158 38.929 37.700 36.473 35.249 34.030 32.820 31.622 30.439 29.274 28.129 158.675 145.128 133.343 123.054 113.998 105.959 98.768 92.288 86.408 81.040 76.110 71.556 67.326 63.375 59.663 52.808 51.509 50.229 48.966 47.718 46.483 45.257 44.041 42.831 41.627 40.426 39.229 38.035 36.844 35.658 34.478 33.305 32.143 30.994 29.860 28.744 159.015 145.562 133.801 123.513 114.450 106.404 99.205 92.720 86.840 81.475 76.554 72.015 67.809 63.892 60.227 53.532 52.280 51.053 49.849 48.669 47.509 46.370 45.249 44.147 43.061 41.992 40.937 39.897 38.871 37.858 36.858 35.871 34.896 33.932 32.981 32.043 159.334 145.984 134.250 123.965 114.896 106.841 99.634 93.142 87.257 81.891 76.972 72.440 68.244 64.344 60.703 54.079 52.846 51.640 50.460 49.305 48.173 47.064 45.977 44.909 43.862 42.834 41.823 40.830 39.854 38.893 37.948 37.018 36.103 35.201 34.313 33.439 159.636 146.397 134.693 124.412 115.337 107.273 100.057 93.557 87.665 82.295 77.374 72.843 68.653 64.760 61.131 54.545 53.322 52.127 50.959 49.816 48.698 47.604 46.533 45.483 44.453 43.444 42.454 41.483 40.529 39.592 38.672 37.768 36.879 36.005 35.145 34.300 159.925 146.803 135.131 124.854 115.775 107.702 100.476 93.966 88.067 82.690 77.765 73.232 69.042 65.153 61.530 54.964 53.747 52.558 51.396 50.261 49.151 48.065 47.003 45.962 44.943 43.945 42.966 42.006 41.065 40.141 39.234 38.344 37.469 36.610 35.766 34.936 160.203 147.203 135.565 125.294 116.210 108.127 100.891 94.371 88.463 83.079 78.148 73.611 69.419 65.530 61.909 55.354 54.139 52.954 51.796 50.665 49.560 48.479 47.421 46.387 45.374 44.381 43.409 42.456 41.522 40.606 39.707 38.825 37.959 37.109 36.274 35.453 160.473 147.599 135.996 125.731 116.642 108.550 101.304 94.773 88.855 83.462 78.524 73.982 69.787 65.896 62.274 55.723 54.510 53.326 52.171 51.042 49.939 48.861 47.806 46.775 45.765 44.777 43.809 42.861 41.931 41.019 40.125 39.248 38.388 37.543 36.713 35.898 160.736 147.991 136.424 126.166 117.072 108.972 101.714 95.172 89.244 83.842 78.896 74.348 70.147 66.252 62.628 56.076 54.864 53.681 52.526 51.399 50.297 49.220 48.168 47.138 46.131 45.144 44.179 43.233 42.306 41.397 40.506 39.632 38.775 37.933 37.107 36.296 99999.999 148.380 136.850 126.599 117.501 109.391 102.122 95.570 89.630 84.219 79.264 74.708 70.501 66.601 62.974 56.418 55.206 54.023 52.868 51.741 50.640 49.564 48.512 47.483 46.476 45.491 44.527 43.582 42.657 41.750 40.861 39.988 39.133 38.293 37.469 36.660 C2H6,aq C2H6 P-T:All Charge = 0. Radius(Å) = 9.99 Alk. = 0.000 Ref: Shock07 4 2.000 1 1.000 2 2.000 5 -3.500 31 278.606 254.503 233.723 215.634 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 278.606 254.503 233.723 215.634 199.727 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 278.608 254.505 233.725 215.636 199.729 185.607 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 278.612 254.509 233.729 215.640 199.732 185.611 172.965 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 278.618 254.516 233.736 215.646 199.738 185.617 172.972 161.556 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 278.629 254.527 233.746 215.656 199.748 185.627 172.981 161.566 151.180 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 278.645 254.543 233.761 215.671 199.763 185.641 172.996 161.581 151.196 141.673 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 278.668 254.565 233.783 215.692 199.784 185.662 173.016 161.602 151.219 141.698 132.889 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 278.699 254.597 233.814 215.722 199.812 185.690 173.045 161.631 151.250 141.732 132.929 124.695 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 278.741 254.638 233.854 215.761 199.851 185.728 173.083 161.670 151.291 141.777 132.982 124.764 116.955 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 278.796 254.693 233.907 215.812 199.900 185.777 173.132 161.721 151.344 141.836 133.050 124.851 117.083 109.486 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 278.866 254.763 233.975 215.878 199.964 185.840 173.195 161.785 151.412 141.909 133.136 124.957 117.233 109.758 101.878 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 278.921 254.817 234.027 215.928 200.014 185.888 173.244 161.835 151.463 141.965 133.200 125.036 117.342 109.937 102.390 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 278.998 254.894 234.102 216.001 200.084 185.957 173.312 161.905 151.536 142.045 133.289 125.145 117.487 110.162 102.877 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 279.076 254.971 234.176 216.072 200.153 186.026 173.381 161.974 151.608 142.122 133.376 125.249 117.621 110.359 103.239 84.430 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 279.153 255.047 234.249 216.143 200.222 186.093 173.448 162.042 151.679 142.197 133.460 125.347 117.747 110.536 103.534 88.839 84.397 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 279.229 255.122 234.322 216.213 200.290 186.160 173.514 162.109 151.748 142.271 133.542 125.442 117.865 110.697 103.785 90.097 86.861 83.102 78.589 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 279.305 255.197 234.394 216.283 200.358 186.226 173.580 162.175 151.817 142.343 133.621 125.534 117.977 110.844 104.005 90.802 87.951 84.894 81.517 77.727 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 279.381 255.272 234.466 216.352 200.425 186.291 173.645 162.241 151.884 142.414 133.698 125.622 118.083 110.981 104.201 91.291 88.626 85.866 82.957 79.839 76.471 72.865 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 279.456 255.345 234.537 216.420 200.491 186.356 173.709 162.305 151.950 142.484 133.774 125.707 118.183 111.109 104.378 91.668 89.113 86.513 83.839 81.058 78.135 75.053 71.822 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 279.530 255.419 234.608 216.488 200.557 186.421 173.773 162.369 152.016 142.552 133.847 125.789 118.280 111.228 104.539 91.976 89.494 86.995 84.460 81.869 79.200 76.435 73.566 70.602 67.570 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 279.605 255.492 234.678 216.556 200.622 186.484 173.836 162.432 152.080 142.620 133.920 125.869 118.372 111.341 104.686 92.238 89.808 87.378 84.934 82.464 79.952 77.385 74.752 72.052 69.292 66.492 63.677 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 279.679 255.564 234.748 216.623 200.687 186.547 173.898 162.495 152.144 142.686 133.990 125.947 118.461 111.447 104.821 92.466 90.076 87.696 85.317 82.930 80.523 78.087 75.612 73.095 70.535 67.939 65.321 62.700 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 279.752 255.636 234.817 216.689 200.751 186.610 173.960 162.557 152.206 142.751 134.059 126.022 118.546 111.548 104.947 92.670 90.310 87.969 85.638 83.311 80.979 78.635 76.271 73.883 71.467 69.027 66.567 64.099 61.636 59.192 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 279.825 255.708 234.886 216.755 200.815 186.672 174.021 162.618 152.268 142.815 134.127 126.096 118.629 111.643 105.064 92.854 90.519 88.208 85.915 83.633 81.357 79.081 76.798 74.503 72.195 69.871 67.535 65.192 62.851 60.520 58.211 99999.999 99999.999 99999.999 99999.999 99999.999 279.898 255.779 234.954 216.821 200.878 186.734 174.081 162.678 152.330 142.878 134.194 126.168 118.708 111.735 105.174 93.022 90.708 88.421 86.158 83.913 81.680 79.455 77.233 75.009 72.781 70.547 68.308 66.065 63.824 61.592 59.375 57.182 55.020 99999.999 99999.999 99999.999 279.971 255.850 235.022 216.886 200.941 186.795 174.141 162.738 152.390 142.940 134.259 126.238 118.786 111.823 105.277 93.177 90.880 88.615 86.376 84.160 81.961 79.777 77.602 75.433 73.268 71.103 68.939 66.777 64.619 62.469 60.332 58.214 56.121 54.060 99999.999 99999.999 280.043 255.920 235.090 216.950 201.003 186.855 174.201 162.797 152.450 143.002 134.323 126.307 118.861 111.907 105.375 93.322 91.040 88.792 86.573 84.381 82.211 80.059 77.922 75.797 73.680 71.571 69.468 67.370 65.279 63.198 61.129 59.078 57.048 55.044 53.071 51.134 280.115 255.990 235.157 217.015 201.065 186.915 174.260 162.856 152.509 143.063 134.387 126.374 118.934 111.989 105.469 93.457 91.188 88.955 86.754 84.581 82.435 80.310 78.204 76.114 74.038 71.973 69.918 67.873 65.837 63.813 61.803 59.808 57.834 55.882 53.958 52.064 280.816 256.671 235.807 217.636 201.662 187.494 174.826 163.416 153.070 143.633 134.975 126.991 119.592 112.704 106.263 94.504 92.307 90.155 88.046 85.978 83.947 81.954 79.994 78.068 76.172 74.306 72.468 70.656 68.870 67.109 65.372 63.657 61.966 60.297 58.650 57.025 281.492 257.323 236.427 218.226 202.227 188.038 175.355 163.936 153.586 144.151 135.501 127.532 120.156 113.298 106.898 95.259 93.093 90.975 88.904 86.876 84.890 82.944 81.037 79.166 77.331 75.529 73.759 72.020 70.311 68.631 66.978 65.352 63.752 62.178 60.627 59.100 282.147 257.951 237.022 218.791 202.766 188.556 175.857 164.426 154.069 144.631 135.984 128.022 120.658 113.819 107.443 95.872 93.724 91.625 89.573 87.567 85.604 83.683 81.802 79.960 78.154 76.383 74.646 72.942 71.269 69.627 68.014 66.429 64.872 63.340 61.835 60.354 282.787 258.560 237.597 219.336 203.284 189.053 176.336 164.892 154.526 145.083 136.434 128.475 121.118 114.290 107.928 96.400 94.262 92.175 90.135 88.142 86.194 84.288 82.422 80.596 78.807 77.055 75.337 73.653 72.001 70.381 68.790 67.228 65.694 64.188 62.707 61.252 283.414 259.153 238.155 219.863 203.786 189.533 176.798 165.339 154.963 145.512 136.860 128.900 121.546 114.724 108.371 96.870 94.739 92.659 90.628 88.644 86.704 84.807 82.952 81.137 79.359 77.618 75.913 74.242 72.603 70.996 69.419 67.872 66.353 64.861 63.396 61.957 284.032 259.734 238.700 220.377 204.273 189.998 177.244 165.770 155.382 145.923 137.266 129.303 121.949 115.129 108.782 97.298 95.172 93.097 91.071 89.093 87.159 85.269 83.421 81.612 79.842 78.109 76.412 74.749 73.119 71.521 69.954 68.416 66.907 65.426 63.971 62.542 284.641 260.306 239.234 220.879 204.748 190.450 177.678 166.189 155.788 146.320 137.655 129.689 122.332 115.513 109.167 97.695 95.572 93.500 91.478 89.503 87.574 85.688 83.844 82.041 80.276 78.549 76.857 75.200 73.576 71.984 70.423 68.892 67.390 65.915 64.468 63.046 99999.999 260.868 239.758 221.370 205.213 190.892 178.101 166.596 156.182 146.703 138.031 130.059 122.699 115.878 109.533 98.067 95.945 93.876 91.856 89.884 87.957 86.075 84.234 82.434 80.673 78.949 77.261 75.608 73.988 72.401 70.845 69.318 67.821 66.351 64.908 63.491 C2H6,aq C2H6 P-T:All Charge = 0. Radius(Å) = 9.99 Alk. = 0.000 Ref: Shock07 5 0.250 1 1.750 6 2.000 5 1.000 2 -1.750 4 12.433 12.449 12.455 12.435 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.433 12.449 12.455 12.435 12.391 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.432 12.448 12.454 12.435 12.391 12.326 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.431 12.447 12.453 12.434 12.390 12.325 12.244 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.428 12.445 12.451 12.432 12.389 12.324 12.242 12.147 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.424 12.442 12.448 12.430 12.386 12.322 12.240 12.145 12.038 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.419 12.437 12.444 12.426 12.383 12.318 12.237 12.142 12.036 11.920 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.410 12.430 12.438 12.420 12.377 12.313 12.232 12.137 12.031 11.916 11.794 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.399 12.421 12.430 12.413 12.370 12.307 12.226 12.131 12.025 11.911 11.789 11.659 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.384 12.408 12.418 12.402 12.361 12.298 12.217 12.123 12.018 11.903 11.781 11.652 11.512 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.364 12.391 12.403 12.389 12.348 12.286 12.206 12.112 12.007 11.893 11.772 11.643 11.505 11.341 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.338 12.369 12.384 12.371 12.332 12.271 12.192 12.098 11.994 11.881 11.760 11.632 11.495 11.341 11.110 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.317 12.352 12.369 12.358 12.319 12.259 12.180 12.088 11.984 11.871 11.750 11.623 11.487 11.337 11.146 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.288 12.328 12.348 12.338 12.301 12.242 12.164 12.072 11.969 11.856 11.736 11.609 11.475 11.329 11.163 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.258 12.304 12.326 12.319 12.283 12.225 12.148 12.057 11.954 11.842 11.722 11.596 11.462 11.319 11.163 9.749 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.229 12.279 12.305 12.299 12.265 12.208 12.132 12.042 11.939 11.828 11.709 11.582 11.449 11.308 11.157 10.406 10.019 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.199 12.255 12.283 12.280 12.247 12.191 12.116 12.026 11.925 11.814 11.695 11.569 11.436 11.296 11.148 10.567 10.364 10.080 9.700 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.170 12.230 12.262 12.260 12.229 12.174 12.100 12.011 11.910 11.800 11.681 11.556 11.423 11.283 11.137 10.640 10.496 10.315 10.084 9.799 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.140 12.206 12.240 12.240 12.211 12.157 12.084 11.996 11.895 11.785 11.667 11.542 11.410 11.271 11.125 10.680 10.564 10.427 10.263 10.065 9.834 9.579 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.110 12.181 12.218 12.221 12.193 12.140 12.068 11.981 11.881 11.771 11.654 11.529 11.398 11.259 11.113 10.704 10.603 10.489 10.359 10.208 10.033 9.836 9.622 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.080 12.156 12.197 12.201 12.175 12.124 12.052 11.965 11.866 11.757 11.640 11.516 11.385 11.246 11.100 10.718 10.627 10.528 10.417 10.292 10.151 9.994 9.821 9.635 9.443 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.050 12.132 12.175 12.182 12.157 12.107 12.036 11.950 11.852 11.743 11.627 11.503 11.372 11.234 11.088 10.726 10.643 10.552 10.454 10.346 10.226 10.095 9.950 9.794 9.629 9.459 9.287 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.020 12.107 12.154 12.162 12.139 12.090 12.020 11.935 11.837 11.729 11.613 11.490 11.359 11.222 11.077 10.730 10.652 10.568 10.478 10.381 10.276 10.161 10.037 9.903 9.760 9.611 9.457 9.301 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.990 12.082 12.132 12.143 12.121 12.073 12.005 11.920 11.823 11.715 11.600 11.477 11.347 11.210 11.066 10.731 10.657 10.578 10.494 10.405 10.309 10.207 10.097 9.979 9.854 9.722 9.584 9.443 9.300 9.156 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.960 12.058 12.110 12.123 12.103 12.056 11.989 11.905 11.808 11.701 11.586 11.464 11.335 11.198 11.055 10.730 10.658 10.583 10.504 10.421 10.333 10.239 10.140 10.034 9.921 9.803 9.680 9.552 9.421 9.288 9.154 99999.999 99999.999 99999.999 99999.999 99999.999 11.929 12.033 12.089 12.104 12.085 12.039 11.973 11.890 11.794 11.687 11.573 11.451 11.322 11.187 11.044 10.728 10.658 10.586 10.511 10.432 10.349 10.262 10.170 10.073 9.971 9.864 9.751 9.635 9.515 9.392 9.268 9.143 9.018 99999.999 99999.999 99999.999 11.899 12.008 12.067 12.084 12.067 12.023 11.957 11.875 11.779 11.674 11.559 11.438 11.310 11.175 11.034 10.724 10.656 10.586 10.514 10.438 10.360 10.278 10.192 10.102 10.007 9.909 9.806 9.699 9.588 9.475 9.360 9.242 9.125 9.006 99999.999 99999.999 11.869 11.983 12.045 12.064 12.049 12.006 11.941 11.860 11.765 11.660 11.546 11.425 11.298 11.164 11.024 10.718 10.653 10.585 10.515 10.442 10.367 10.289 10.207 10.123 10.035 9.943 9.847 9.748 9.646 9.540 9.433 9.323 9.212 9.101 8.988 8.876 11.838 11.958 12.024 12.045 12.031 11.989 11.925 11.845 11.751 11.646 11.533 11.412 11.286 11.153 11.013 10.712 10.648 10.582 10.514 10.443 10.371 10.296 10.219 10.138 10.055 9.968 9.879 9.786 9.690 9.592 9.491 9.389 9.284 9.179 9.072 8.966 11.531 11.709 11.807 11.850 11.852 11.822 11.768 11.696 11.608 11.509 11.401 11.285 11.164 11.037 10.905 10.629 10.572 10.514 10.455 10.396 10.336 10.275 10.214 10.152 10.089 10.025 9.961 9.895 9.829 9.763 9.695 9.627 9.558 9.488 9.417 9.346 11.220 11.458 11.590 11.655 11.673 11.656 11.613 11.548 11.468 11.374 11.271 11.160 11.043 10.921 10.794 10.530 10.475 10.421 10.365 10.310 10.254 10.198 10.141 10.084 10.027 9.970 9.912 9.854 9.796 9.738 9.679 9.620 9.561 9.502 9.442 9.383 10.905 11.207 11.372 11.461 11.496 11.492 11.459 11.403 11.329 11.242 11.144 11.037 10.924 10.805 10.682 10.427 10.374 10.321 10.268 10.215 10.161 10.107 10.053 9.999 9.944 9.889 9.835 9.780 9.725 9.670 9.614 9.559 9.504 9.449 9.394 9.339 10.588 10.955 11.156 11.267 11.319 11.329 11.306 11.259 11.192 11.111 11.018 10.916 10.807 10.692 10.573 10.323 10.272 10.221 10.169 10.117 10.065 10.013 9.960 9.907 9.854 9.801 9.748 9.695 9.642 9.588 9.535 9.482 9.429 9.376 9.323 9.270 10.270 10.702 10.939 11.074 11.144 11.166 11.154 11.116 11.057 10.982 10.894 10.797 10.692 10.581 10.464 10.221 10.171 10.121 10.071 10.020 9.969 9.917 9.866 9.814 9.763 9.711 9.659 9.607 9.555 9.503 9.451 9.399 9.347 9.295 9.243 9.191 9.950 10.450 10.723 10.882 10.969 11.005 11.004 10.974 10.923 10.854 10.772 10.679 10.578 10.471 10.358 10.121 10.072 10.023 9.973 9.923 9.873 9.823 9.773 9.722 9.671 9.620 9.569 9.518 9.467 9.416 9.365 9.314 9.263 9.212 9.161 9.110 9.629 10.197 10.507 10.691 10.795 10.845 10.854 10.834 10.790 10.728 10.651 10.563 10.466 10.362 10.253 10.022 9.974 9.926 9.877 9.828 9.779 9.730 9.680 9.631 9.581 9.531 9.481 9.430 9.380 9.330 9.279 9.229 9.179 9.129 9.078 9.028 99999.999 9.945 10.292 10.500 10.622 10.685 10.706 10.694 10.658 10.602 10.531 10.448 10.356 10.256 10.149 9.924 9.877 9.830 9.782 9.735 9.686 9.638 9.589 9.540 9.491 9.442 9.393 9.343 9.294 9.244 9.195 9.145 9.095 9.046 8.996 8.947 C3H8,aq C3H8 P-T:All Charge = 0. Radius(Å) = 9.99 Alk. = 0.000 Ref: Shock07 4 3.000 1 1.000 2 3.000 5 -5.000 31 397.464 363.088 333.460 307.681 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 397.464 363.088 333.460 307.681 285.020 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 397.467 363.091 333.463 307.683 285.023 264.916 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 397.473 363.096 333.468 307.689 285.028 264.921 246.922 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 397.482 363.106 333.477 307.697 285.037 264.929 246.930 230.687 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 397.497 363.120 333.492 307.711 285.050 264.943 246.944 230.701 215.927 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 397.519 363.143 333.513 307.732 285.071 264.963 246.964 230.722 215.950 202.404 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 397.551 363.174 333.544 307.762 285.100 264.992 246.993 230.752 215.982 202.440 189.909 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 397.595 363.218 333.586 307.803 285.140 265.031 247.033 230.794 216.026 202.489 189.968 178.250 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 397.654 363.276 333.642 307.857 285.193 265.084 247.087 230.849 216.084 202.554 190.045 178.351 167.228 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 397.730 363.352 333.716 307.928 285.263 265.153 247.156 230.920 216.160 202.637 190.143 178.477 167.416 156.575 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 397.829 363.449 333.810 308.019 285.352 265.241 247.245 231.011 216.256 202.743 190.266 178.633 167.638 156.978 145.684 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 397.905 363.524 333.882 308.090 285.420 265.309 247.313 231.081 216.330 202.824 190.359 178.748 167.797 157.243 146.446 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 398.013 363.631 333.986 308.190 285.518 265.405 247.409 231.180 216.434 202.937 190.488 178.906 168.010 157.576 147.170 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 398.121 363.737 334.089 308.289 285.614 265.500 247.505 231.277 216.536 203.047 190.613 179.056 168.207 157.867 147.707 120.504 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 398.228 363.843 334.190 308.387 285.710 265.594 247.599 231.373 216.636 203.155 190.734 179.200 168.391 158.127 148.144 127.073 120.605 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 398.334 363.947 334.291 308.485 285.805 265.688 247.692 231.468 216.734 203.260 190.851 179.338 168.563 158.364 148.517 128.946 124.276 118.824 112.244 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 398.440 364.051 334.391 308.581 285.899 265.780 247.784 231.561 216.831 203.363 190.965 179.470 168.726 158.581 148.842 129.994 125.900 121.494 116.608 111.103 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 398.545 364.154 334.490 308.677 285.991 265.871 247.875 231.653 216.926 203.464 191.076 179.597 168.881 158.782 149.132 130.722 126.905 122.942 118.753 114.251 109.372 104.133 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 398.649 364.256 334.589 308.772 286.083 265.961 247.964 231.744 217.020 203.563 191.184 179.720 169.028 158.969 149.393 131.282 127.629 123.905 120.068 116.066 111.851 107.396 102.714 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 398.752 364.357 334.686 308.866 286.175 266.051 248.053 231.834 217.112 203.660 191.290 179.839 169.168 159.144 149.630 131.739 128.195 124.621 120.991 117.274 113.438 109.455 105.314 101.029 96.640 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 398.855 364.458 334.783 308.959 286.265 266.139 248.141 231.922 217.203 203.756 191.393 179.954 169.302 159.309 149.847 132.127 128.661 125.190 121.697 118.160 114.558 110.871 107.083 103.191 99.208 95.161 91.091 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 398.957 364.558 334.879 309.051 286.355 266.227 248.228 232.010 217.293 203.850 191.494 180.066 169.430 159.464 150.046 132.466 129.058 125.663 122.266 118.853 115.408 111.916 108.365 104.746 101.060 97.319 93.542 89.758 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 399.059 364.657 334.975 309.143 286.444 266.314 248.314 232.096 217.381 203.942 191.592 180.175 169.554 159.611 150.231 132.767 129.406 126.068 122.743 119.420 116.087 112.732 109.346 105.919 102.450 98.941 95.400 91.845 88.294 84.770 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 399.160 364.756 335.070 309.234 286.532 266.400 248.399 232.182 217.469 204.033 191.689 180.280 169.673 159.750 150.402 133.039 129.715 126.423 123.154 119.899 116.650 113.396 110.130 106.844 103.534 100.200 96.844 93.475 90.106 86.751 83.426 99999.999 99999.999 99999.999 99999.999 99999.999 399.260 364.854 335.164 309.325 286.619 266.485 248.484 232.267 217.555 204.123 191.784 180.384 169.789 159.884 150.563 133.288 129.994 126.739 123.515 120.314 117.129 113.953 110.777 107.597 104.408 101.207 97.995 94.777 91.558 88.349 85.162 82.007 78.898 99999.999 99999.999 99999.999 399.360 364.951 335.257 309.415 286.706 266.570 248.567 232.350 217.640 204.211 191.877 180.484 169.900 160.011 150.714 133.517 130.250 127.025 123.838 120.681 117.547 114.431 111.327 108.229 105.132 102.035 98.937 95.838 92.743 89.657 86.589 83.547 80.541 77.580 99999.999 99999.999 399.460 365.048 335.350 309.504 286.792 266.654 248.650 232.433 217.724 204.298 191.969 180.583 170.009 160.134 150.857 133.730 130.485 127.287 124.130 121.009 117.917 114.850 111.803 108.769 105.747 102.732 99.724 96.721 93.727 90.744 87.778 84.836 81.923 79.048 76.217 73.436 399.559 365.145 335.442 309.592 286.878 266.738 248.733 232.515 217.807 204.384 192.059 180.679 170.115 160.253 150.994 133.930 130.704 127.528 124.397 121.306 118.250 115.223 112.222 109.241 106.279 103.330 100.394 97.470 94.559 91.662 88.783 85.925 83.095 80.298 77.540 74.825 400.520 366.078 336.335 310.447 287.701 267.537 249.518 233.296 218.593 205.187 192.892 181.558 171.059 161.285 152.147 135.466 132.349 129.296 126.303 123.368 120.487 117.657 114.875 112.140 109.447 106.797 104.185 101.611 99.072 96.568 94.098 91.660 89.253 86.878 84.535 82.222 401.440 366.966 337.181 311.254 288.476 268.287 250.250 234.018 219.313 205.913 193.634 182.325 171.861 162.137 153.062 136.565 133.496 130.494 127.559 124.685 121.871 119.113 116.410 113.759 111.157 108.603 106.094 103.630 101.207 98.825 96.482 94.176 91.907 89.674 87.475 85.310 402.327 367.818 337.990 312.025 289.213 268.998 250.941 234.695 219.983 206.583 194.311 183.016 172.574 162.879 153.842 137.452 134.409 131.437 128.532 125.691 122.913 120.193 117.530 114.921 112.364 109.858 107.399 104.987 102.619 100.295 98.011 95.768 93.563 91.395 89.264 87.167 403.189 368.641 338.770 312.765 289.920 269.677 251.599 235.337 220.615 207.210 194.939 183.652 173.222 163.545 154.533 138.210 135.184 132.230 129.344 126.524 123.767 121.070 118.432 115.848 113.318 110.840 108.410 106.029 103.693 101.401 99.151 96.943 94.774 92.644 90.550 88.493 404.030 369.441 339.525 313.480 290.602 270.331 252.230 235.950 221.217 207.804 195.531 184.245 173.822 164.157 155.160 138.882 135.868 132.925 130.052 127.246 124.503 121.821 119.198 116.631 114.119 111.658 109.248 106.885 104.570 102.299 100.071 97.885 95.739 93.631 91.562 89.529 404.855 370.221 340.259 314.174 291.262 270.963 252.838 236.541 221.793 208.372 196.093 184.806 174.385 164.726 155.740 139.492 136.485 133.551 130.686 127.889 125.156 122.485 119.872 117.317 114.816 112.368 109.970 107.621 105.319 103.062 100.849 98.678 96.547 94.455 92.402 90.385 405.666 370.986 340.976 314.850 291.904 271.576 253.428 237.112 222.349 208.916 196.630 185.339 174.919 165.262 156.281 140.054 137.052 134.123 131.265 128.474 125.748 123.084 120.479 117.932 115.439 113.000 110.611 108.271 105.979 103.732 101.529 99.368 97.248 95.167 93.125 91.119 99999.999 371.737 341.678 315.511 292.530 272.174 254.002 237.666 222.887 209.442 197.147 185.851 175.427 165.771 156.793 140.578 137.580 134.655 131.801 129.015 126.293 123.634 121.035 118.493 116.006 113.573 111.191 108.858 106.572 104.332 102.136 99.983 97.870 95.797 93.763 91.765 C3H8,aq C3H8 P-T:All Charge = 0. Radius(Å) = 9.99 Alk. = 0.000 Ref: Shock07 5 0.500 1 2.500 6 3.000 5 1.000 2 -2.500 4 17.217 17.296 17.362 17.397 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.217 17.296 17.362 17.397 17.399 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.216 17.295 17.361 17.396 17.398 17.371 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.214 17.293 17.360 17.394 17.396 17.370 17.319 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.211 17.290 17.357 17.392 17.394 17.368 17.317 17.245 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.205 17.285 17.352 17.388 17.390 17.364 17.314 17.242 17.153 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.196 17.277 17.346 17.382 17.385 17.359 17.309 17.238 17.149 17.043 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.184 17.267 17.336 17.373 17.377 17.351 17.302 17.231 17.143 17.038 16.916 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.167 17.252 17.323 17.361 17.365 17.341 17.292 17.222 17.134 17.030 16.910 16.770 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.143 17.232 17.305 17.345 17.350 17.327 17.279 17.210 17.123 17.020 16.900 16.763 16.595 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.113 17.206 17.282 17.323 17.331 17.309 17.262 17.194 17.108 17.006 16.888 16.753 16.591 16.368 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.074 17.172 17.252 17.296 17.305 17.285 17.240 17.173 17.088 16.988 16.872 16.739 16.583 16.382 16.015 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.043 17.146 17.228 17.274 17.286 17.267 17.222 17.157 17.073 16.974 16.859 16.728 16.576 16.387 16.097 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.998 17.108 17.194 17.244 17.257 17.240 17.198 17.134 17.052 16.954 16.841 16.712 16.564 16.386 16.149 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.953 17.070 17.161 17.213 17.229 17.214 17.173 17.110 17.030 16.933 16.822 16.696 16.551 16.381 16.170 13.817 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.908 17.032 17.127 17.182 17.200 17.187 17.148 17.087 17.008 16.913 16.803 16.679 16.537 16.373 16.178 15.025 14.351 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.863 16.994 17.093 17.151 17.172 17.161 17.123 17.064 16.986 16.893 16.784 16.661 16.522 16.363 16.178 15.331 14.995 14.507 13.831 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.818 16.955 17.059 17.120 17.143 17.134 17.099 17.041 16.964 16.872 16.765 16.644 16.507 16.352 16.173 15.477 15.250 14.953 14.562 14.063 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.772 16.917 17.024 17.089 17.115 17.108 17.074 17.017 16.942 16.852 16.746 16.627 16.492 16.339 16.166 15.563 15.387 15.171 14.904 14.573 14.175 13.725 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.726 16.878 16.990 17.058 17.086 17.081 17.049 16.994 16.921 16.831 16.727 16.609 16.476 16.326 16.157 15.618 15.472 15.299 15.095 14.852 14.563 14.229 13.858 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.680 16.839 16.956 17.027 17.058 17.055 17.024 16.971 16.899 16.810 16.708 16.591 16.460 16.313 16.147 15.656 15.528 15.383 15.215 15.022 14.797 14.540 14.250 13.934 13.601 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.634 16.801 16.922 16.996 17.029 17.028 16.999 16.948 16.877 16.790 16.689 16.574 16.444 16.299 16.136 15.682 15.567 15.440 15.296 15.134 14.950 14.742 14.508 14.251 13.975 13.685 13.390 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.588 16.762 16.888 16.965 17.001 17.002 16.975 16.924 16.855 16.769 16.669 16.556 16.428 16.286 16.125 15.700 15.595 15.480 15.353 15.212 15.055 14.880 14.686 14.472 14.240 13.993 13.736 13.474 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.541 16.723 16.853 16.934 16.972 16.975 16.950 16.901 16.833 16.749 16.650 16.538 16.412 16.272 16.114 15.712 15.615 15.509 15.394 15.269 15.130 14.978 14.812 14.629 14.431 14.220 13.996 13.765 13.528 13.290 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.495 16.684 16.819 16.903 16.944 16.949 16.925 16.878 16.811 16.728 16.631 16.520 16.396 16.258 16.103 15.720 15.629 15.530 15.425 15.310 15.186 15.051 14.904 14.745 14.573 14.388 14.193 13.989 13.777 13.562 13.345 99999.999 99999.999 99999.999 99999.999 99999.999 16.448 16.645 16.784 16.872 16.915 16.922 16.900 16.855 16.789 16.707 16.611 16.502 16.380 16.244 16.092 15.724 15.638 15.546 15.447 15.341 15.228 15.105 14.973 14.831 14.679 14.516 14.343 14.162 13.973 13.779 13.581 13.381 13.181 99999.999 99999.999 99999.999 16.401 16.606 16.750 16.841 16.887 16.896 16.876 16.831 16.767 16.687 16.592 16.484 16.364 16.230 16.081 15.726 15.643 15.556 15.463 15.365 15.259 15.147 15.027 14.898 14.761 14.615 14.460 14.297 14.128 13.952 13.772 13.588 13.403 13.217 99999.999 99999.999 16.354 16.567 16.716 16.809 16.858 16.869 16.851 16.808 16.745 16.666 16.573 16.466 16.347 16.215 16.069 15.725 15.646 15.563 15.475 15.382 15.283 15.179 15.068 14.950 14.824 14.692 14.551 14.404 14.250 14.091 13.926 13.758 13.587 13.414 13.241 13.068 16.307 16.527 16.681 16.778 16.829 16.843 16.826 16.785 16.723 16.646 16.553 16.448 16.331 16.201 16.058 15.723 15.647 15.567 15.483 15.395 15.302 15.203 15.100 14.990 14.874 14.752 14.624 14.489 14.349 14.203 14.052 13.897 13.739 13.579 13.418 13.255 15.827 16.132 16.334 16.466 16.543 16.578 16.579 16.553 16.505 16.439 16.358 16.265 16.161 16.046 15.922 15.644 15.584 15.523 15.459 15.394 15.327 15.259 15.189 15.116 15.043 14.967 14.889 14.810 14.728 14.645 14.560 14.473 14.385 14.294 14.203 14.110 15.337 15.731 15.985 16.153 16.257 16.313 16.332 16.321 16.286 16.232 16.163 16.080 15.986 15.883 15.771 15.523 15.470 15.416 15.361 15.305 15.248 15.190 15.131 15.070 15.010 14.948 14.885 14.821 14.757 14.691 14.625 14.558 14.491 14.423 14.354 14.284 14.839 15.327 15.634 15.839 15.971 16.049 16.086 16.090 16.069 16.027 15.968 15.895 15.810 15.716 15.613 15.387 15.338 15.289 15.239 15.188 15.136 15.084 15.031 14.977 14.922 14.867 14.811 14.755 14.698 14.641 14.583 14.525 14.466 14.407 14.348 14.289 14.334 14.920 15.283 15.524 15.685 15.785 15.841 15.861 15.853 15.822 15.774 15.710 15.634 15.549 15.454 15.244 15.199 15.153 15.107 15.060 15.012 14.963 14.914 14.864 14.814 14.763 14.711 14.659 14.607 14.555 14.502 14.448 14.395 14.341 14.287 14.232 13.824 14.511 14.930 15.210 15.399 15.522 15.596 15.632 15.637 15.618 15.580 15.526 15.459 15.381 15.294 15.099 15.057 15.014 14.970 14.926 14.881 14.835 14.789 14.742 14.695 14.647 14.599 14.550 14.501 14.452 14.402 14.352 14.302 14.251 14.201 14.150 13.309 14.100 14.577 14.896 15.113 15.259 15.352 15.403 15.422 15.415 15.388 15.343 15.284 15.214 15.134 14.953 14.913 14.873 14.832 14.790 14.748 14.705 14.661 14.617 14.572 14.526 14.481 14.434 14.388 14.341 14.294 14.246 14.198 14.150 14.102 14.054 12.791 13.688 14.223 14.581 14.828 14.997 15.109 15.176 15.208 15.213 15.196 15.160 15.110 15.048 14.975 14.806 14.769 14.731 14.692 14.653 14.613 14.572 14.531 14.488 14.446 14.403 14.359 14.315 14.271 14.226 14.181 14.135 14.089 14.043 13.997 13.951 99999.999 13.275 13.870 14.267 14.544 14.736 14.866 14.949 14.995 15.012 15.005 14.979 14.937 14.882 14.816 14.660 14.625 14.589 14.553 14.516 14.478 14.439 14.399 14.359 14.319 14.278 14.236 14.194 14.151 14.108 14.065 14.021 13.977 13.933 13.888 13.844 C4H10,aq C4H10 P-T:All Charge = 0. Radius(Å) = 9.99 Alk. = 0.000 Ref: Shock07 4 4.000 1 1.000 2 4.000 5 -6.500 31 516.353 471.728 433.240 399.749 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 516.353 471.728 433.240 399.749 370.319 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 516.357 471.732 433.243 399.753 370.323 344.217 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 516.364 471.739 433.250 399.760 370.329 344.223 320.863 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 516.377 471.751 433.262 399.771 370.340 344.234 320.875 299.800 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 516.396 471.771 433.281 399.789 370.358 344.252 320.893 299.819 280.655 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 516.425 471.800 433.309 399.816 370.385 344.278 320.920 299.847 280.685 263.115 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 516.467 471.841 433.349 399.855 370.423 344.316 320.958 299.887 280.728 263.163 246.907 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 516.524 471.898 433.404 399.909 370.475 344.369 321.011 299.942 280.787 263.230 246.986 231.774 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 516.601 471.974 433.477 399.980 370.545 344.438 321.081 300.015 280.865 263.317 247.091 231.911 217.447 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 516.701 472.072 433.573 400.073 370.636 344.528 321.173 300.109 280.966 263.429 247.224 232.084 217.706 203.563 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 516.830 472.199 433.696 400.192 370.753 344.644 321.289 300.230 281.094 263.571 247.390 232.295 218.011 204.123 189.273 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 516.929 472.297 433.791 400.284 370.843 344.733 321.379 300.322 281.192 263.679 247.515 232.452 218.230 204.490 190.341 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 517.071 472.437 433.926 400.415 370.970 344.859 321.506 300.453 281.330 263.830 247.689 232.667 218.522 204.949 191.351 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 517.211 472.575 434.059 400.544 371.097 344.984 321.632 300.582 281.466 263.978 247.858 232.871 218.791 205.351 192.099 155.600 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 517.351 472.712 434.192 400.672 371.222 345.108 321.756 300.709 281.599 264.122 248.020 233.066 219.042 205.710 192.705 164.886 156.112 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 517.489 472.848 434.323 400.799 371.346 345.230 321.878 300.834 281.730 264.263 248.178 233.253 219.278 206.035 193.220 167.531 161.300 153.956 145.017 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 517.626 472.983 434.453 400.925 371.468 345.351 321.999 300.957 281.858 264.400 248.331 233.432 219.500 206.333 193.669 169.008 163.591 157.726 151.176 143.746 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 517.762 473.116 434.582 401.050 371.589 345.470 322.119 301.079 281.984 264.535 248.480 233.604 219.710 206.608 194.068 170.031 165.007 159.768 154.202 148.187 141.635 134.574 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 517.898 473.249 434.710 401.173 371.709 345.588 322.237 301.199 282.109 264.667 248.626 233.770 219.910 206.865 194.427 170.816 166.024 161.124 156.055 150.747 145.132 139.171 132.887 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 518.032 473.381 434.837 401.295 371.828 345.705 322.353 301.317 282.231 264.797 248.767 233.930 220.101 207.104 194.753 171.456 166.818 162.130 157.355 152.449 147.368 142.073 136.550 130.818 124.937 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 518.166 473.511 434.962 401.417 371.946 345.821 322.469 301.434 282.352 264.924 248.905 234.086 220.283 207.328 195.051 171.998 167.471 162.929 158.347 153.696 148.945 144.067 139.041 133.863 128.551 123.146 117.703 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 518.298 473.641 435.087 401.537 372.063 345.936 322.583 301.549 282.470 265.049 249.040 234.236 220.457 207.540 195.325 172.471 168.026 163.591 159.145 154.669 150.141 145.539 140.847 136.053 131.160 126.183 121.151 116.105 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 518.430 473.770 435.211 401.656 372.179 346.050 322.696 301.663 282.587 265.172 249.172 234.382 220.625 207.740 195.578 172.890 168.511 164.157 159.813 155.465 151.094 146.687 142.227 137.705 133.117 128.466 123.767 119.041 114.318 109.627 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 518.561 473.898 435.334 401.775 372.294 346.162 322.807 301.776 282.703 265.293 249.302 234.525 220.786 207.930 195.813 173.268 168.941 164.652 160.388 156.136 151.884 147.619 143.329 139.006 134.642 130.238 125.799 121.336 116.867 112.414 107.999 99999.999 99999.999 99999.999 99999.999 99999.999 518.691 474.025 435.456 401.892 372.408 346.274 322.918 301.887 282.817 265.412 249.429 234.663 220.942 208.112 196.033 173.613 169.330 165.093 160.892 156.716 152.555 148.399 144.239 140.064 135.871 131.655 127.419 123.167 118.910 114.663 110.440 106.260 102.138 99999.999 99999.999 99999.999 518.820 474.151 435.577 402.009 372.521 346.384 323.028 301.997 282.929 265.529 249.553 234.799 221.093 208.285 196.240 173.931 169.685 165.491 161.342 157.228 153.140 149.070 145.009 140.951 136.889 132.820 128.743 124.660 120.577 116.503 112.448 108.426 104.450 100.532 99999.999 99999.999 518.948 474.276 435.698 402.125 372.633 346.494 323.136 302.106 283.041 265.644 249.675 234.931 221.239 208.452 196.435 174.226 170.011 165.855 161.749 157.685 153.657 149.656 145.676 141.709 137.752 133.799 129.849 125.902 121.961 118.032 114.121 110.238 106.393 102.597 98.858 95.186 519.076 474.400 435.817 402.239 372.744 346.603 323.244 302.214 283.150 265.758 249.795 235.060 221.382 208.613 196.622 174.502 170.315 166.190 162.121 158.100 154.121 150.177 146.262 142.370 138.497 134.638 130.791 126.955 123.131 119.323 115.534 111.771 108.043 104.356 100.719 97.139 520.314 475.604 436.970 403.346 373.813 347.644 324.270 303.237 284.185 266.820 250.903 236.235 222.650 210.009 198.190 176.614 172.580 168.629 164.756 160.955 157.225 153.559 149.955 146.409 142.919 139.481 136.092 132.750 129.453 126.200 122.989 119.819 116.688 113.598 110.546 107.535 521.492 476.745 438.060 404.388 374.816 348.617 325.222 304.180 285.129 267.776 251.884 237.254 223.723 211.152 199.425 178.111 174.145 170.268 166.476 162.763 159.127 155.564 152.071 148.645 145.282 141.981 138.738 135.551 132.418 129.338 126.307 123.324 120.388 117.498 114.652 111.849 522.623 477.836 439.099 405.380 375.767 349.537 326.119 305.062 286.004 268.655 252.775 238.168 224.669 212.142 200.471 179.310 175.383 171.548 167.799 164.134 160.549 157.040 153.604 150.238 146.939 143.706 140.534 137.421 134.366 131.367 128.421 125.526 122.680 119.883 117.133 114.427 523.717 478.886 440.097 406.330 376.676 350.413 326.970 305.895 286.828 269.476 253.600 239.006 225.527 213.028 201.393 180.331 176.429 172.619 168.898 165.262 161.708 158.232 154.830 151.501 148.240 145.046 141.916 138.847 135.837 132.885 129.987 127.141 124.348 121.603 118.906 116.256 524.781 479.903 441.060 407.245 377.551 351.254 327.784 306.689 287.609 270.250 254.374 239.785 226.318 213.837 202.226 181.231 177.345 173.553 169.851 166.234 162.701 159.246 155.867 152.562 149.326 146.158 143.055 140.014 137.033 134.110 131.243 128.429 125.668 122.957 120.294 117.678 525.821 480.894 441.995 408.131 378.396 352.065 328.568 307.452 288.356 270.987 255.107 240.518 227.058 214.588 202.993 182.044 178.169 174.389 170.700 167.097 163.578 160.138 156.775 153.486 150.268 147.117 144.033 141.011 138.050 135.147 132.301 129.509 126.769 124.080 121.440 118.848 526.842 481.861 442.906 408.993 379.217 352.851 329.326 308.187 289.074 271.693 255.806 241.215 227.756 215.293 203.707 182.791 178.924 175.152 171.472 167.879 164.370 160.941 157.589 154.312 151.106 147.968 144.896 141.888 138.941 136.052 133.221 130.444 127.720 125.047 122.423 119.846 99999.999 482.811 443.796 409.833 380.016 353.616 330.061 308.900 289.768 272.373 256.477 241.880 228.421 215.960 204.380 183.485 179.624 175.858 172.184 168.598 165.096 161.675 158.332 155.063 151.865 148.737 145.674 142.676 139.739 136.861 134.040 131.274 128.561 125.899 123.286 120.721 C4H10,aq C4H10 P-T:All Charge = 0. Radius(Å) = 9.99 Alk. = 0.000 Ref: Shock07 5 0.750 1 3.250 6 4.000 5 1.000 2 -3.250 4 22.032 22.199 22.312 22.380 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.032 22.199 22.312 22.380 22.411 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.031 22.197 22.311 22.379 22.410 22.409 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.028 22.195 22.309 22.377 22.408 22.407 22.380 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.024 22.191 22.305 22.374 22.405 22.404 22.377 22.326 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.016 22.185 22.300 22.369 22.400 22.400 22.373 22.323 22.249 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.005 22.175 22.291 22.361 22.393 22.394 22.367 22.317 22.244 22.147 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 21.989 22.161 22.279 22.350 22.383 22.384 22.359 22.309 22.237 22.141 22.016 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 21.967 22.142 22.262 22.335 22.369 22.371 22.347 22.299 22.228 22.133 22.011 21.849 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 21.938 22.117 22.239 22.314 22.350 22.354 22.331 22.284 22.215 22.122 22.003 21.846 21.624 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 21.899 22.083 22.209 22.287 22.325 22.331 22.310 22.265 22.198 22.108 21.992 21.841 21.634 21.293 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 21.848 22.040 22.170 22.252 22.293 22.301 22.283 22.240 22.176 22.089 21.977 21.834 21.641 21.348 20.702 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 21.808 22.006 22.140 22.224 22.268 22.278 22.262 22.221 22.159 22.074 21.965 21.827 21.643 21.376 20.888 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 21.751 21.957 22.096 22.185 22.232 22.245 22.231 22.193 22.134 22.052 21.948 21.815 21.642 21.403 21.024 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 21.693 21.907 22.053 22.145 22.195 22.212 22.201 22.165 22.108 22.030 21.930 21.802 21.639 21.420 21.101 16.906 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 21.635 21.858 22.009 22.105 22.159 22.179 22.170 22.137 22.083 22.008 21.911 21.788 21.633 21.429 21.148 19.224 17.982 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 21.576 21.808 21.965 22.065 22.123 22.145 22.139 22.109 22.057 21.985 21.891 21.774 21.625 21.433 21.179 19.832 19.235 18.343 17.081 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 21.518 21.758 21.921 22.026 22.086 22.112 22.108 22.081 22.032 21.962 21.872 21.758 21.616 21.434 21.199 20.136 19.747 19.223 18.515 17.595 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 21.458 21.708 21.876 21.986 22.050 22.078 22.078 22.052 22.006 21.939 21.852 21.742 21.605 21.432 21.212 20.324 20.033 19.667 19.199 18.606 17.879 17.043 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 21.399 21.658 21.832 21.946 22.013 22.045 22.047 22.024 21.980 21.916 21.831 21.725 21.593 21.428 21.220 20.454 20.220 19.937 19.591 19.169 18.657 18.053 17.374 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 21.339 21.608 21.787 21.905 21.977 22.011 22.016 21.995 21.954 21.892 21.811 21.708 21.581 21.423 21.225 20.548 20.352 20.120 19.846 19.521 19.135 18.683 18.166 17.594 16.987 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 21.278 21.557 21.743 21.865 21.940 21.977 21.984 21.967 21.927 21.868 21.790 21.691 21.568 21.416 21.227 20.620 20.449 20.253 20.026 19.762 19.455 19.100 18.695 18.242 17.748 17.227 16.692 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 21.218 21.506 21.698 21.825 21.903 21.943 21.953 21.938 21.901 21.844 21.769 21.673 21.554 21.408 21.228 20.675 20.524 20.353 20.158 19.936 19.682 19.392 19.064 18.697 18.293 17.859 17.403 16.936 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 21.157 21.455 21.653 21.784 21.866 21.910 21.922 21.909 21.875 21.820 21.747 21.655 21.540 21.399 21.227 20.719 20.583 20.431 20.260 20.068 19.851 19.607 19.333 19.028 18.692 18.329 17.942 17.537 17.122 16.704 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 21.096 21.404 21.608 21.744 21.829 21.876 21.891 21.880 21.848 21.796 21.726 21.636 21.526 21.390 21.224 20.753 20.629 20.492 20.340 20.170 19.981 19.770 19.536 19.277 18.992 18.684 18.353 18.003 17.640 17.268 16.893 99999.999 99999.999 99999.999 99999.999 99999.999 21.034 21.353 21.563 21.703 21.792 21.842 21.859 21.851 21.822 21.772 21.704 21.618 21.510 21.380 21.221 20.781 20.667 20.541 20.403 20.251 20.083 19.898 19.693 19.469 19.223 18.957 18.672 18.368 18.050 17.721 17.385 17.045 16.706 99999.999 99999.999 99999.999 20.973 21.301 21.518 21.663 21.755 21.808 21.828 21.822 21.795 21.748 21.682 21.598 21.495 21.369 21.217 20.802 20.697 20.581 20.455 20.317 20.166 20.000 19.819 19.621 19.406 19.173 18.923 18.657 18.378 18.086 17.786 17.479 17.170 16.860 99999.999 99999.999 20.911 21.250 21.473 21.622 21.718 21.774 21.797 21.793 21.768 21.723 21.660 21.579 21.479 21.358 21.211 20.820 20.721 20.614 20.497 20.371 20.233 20.083 19.920 19.743 19.552 19.346 19.125 18.890 18.642 18.383 18.114 17.837 17.557 17.273 16.990 16.707 20.848 21.198 21.427 21.581 21.681 21.740 21.765 21.764 21.741 21.699 21.638 21.560 21.463 21.346 21.205 20.833 20.740 20.640 20.532 20.415 20.288 20.151 20.003 19.844 19.671 19.487 19.289 19.079 18.858 18.626 18.384 18.135 17.880 17.621 17.360 17.099 20.213 20.674 20.970 21.171 21.308 21.397 21.449 21.471 21.470 21.448 21.409 21.354 21.283 21.198 21.097 20.845 20.786 20.724 20.658 20.590 20.518 20.442 20.363 20.279 20.193 20.102 20.007 19.909 19.806 19.700 19.590 19.476 19.359 19.238 19.115 18.989 19.558 20.140 20.506 20.756 20.931 21.051 21.129 21.175 21.194 21.192 21.172 21.136 21.085 21.022 20.945 20.756 20.712 20.666 20.619 20.569 20.517 20.463 20.408 20.350 20.291 20.229 20.166 20.101 20.033 19.964 19.894 19.821 19.747 19.671 19.594 19.516 18.888 19.597 20.036 20.338 20.551 20.703 20.807 20.876 20.916 20.932 20.930 20.911 20.877 20.831 20.773 20.626 20.592 20.556 20.518 20.480 20.439 20.398 20.355 20.310 20.265 20.218 20.169 20.120 20.069 20.017 19.964 19.910 19.855 19.799 19.743 19.685 18.205 19.048 19.563 19.917 20.170 20.353 20.484 20.576 20.636 20.671 20.685 20.682 20.663 20.632 20.590 20.475 20.448 20.419 20.389 20.358 20.326 20.292 20.257 20.221 20.184 20.146 20.107 20.067 20.026 19.985 19.942 19.899 19.854 19.809 19.764 19.718 17.513 18.494 19.087 19.494 19.787 20.002 20.160 20.275 20.355 20.408 20.438 20.450 20.446 20.429 20.400 20.313 20.291 20.268 20.244 20.219 20.192 20.165 20.136 20.106 20.076 20.044 20.012 19.978 19.944 19.909 19.873 19.837 19.800 19.762 19.724 19.685 16.812 17.936 18.608 19.069 19.403 19.651 19.836 19.973 20.073 20.144 20.190 20.217 20.226 20.222 20.206 20.143 20.126 20.108 20.089 20.068 20.047 20.024 20.000 19.976 19.950 19.924 19.896 19.868 19.839 19.809 19.779 19.748 19.716 19.684 19.651 19.617 16.104 17.375 18.128 18.644 19.019 19.299 19.511 19.671 19.791 19.879 19.941 19.982 20.005 20.014 20.009 19.969 19.956 19.942 19.927 19.911 19.894 19.875 19.856 19.836 19.814 19.792 19.769 19.745 19.720 19.695 19.668 19.641 19.614 19.586 19.557 19.527 99999.999 16.810 17.646 18.217 18.633 18.946 19.185 19.368 19.508 19.614 19.692 19.747 19.783 19.803 19.810 19.791 19.782 19.773 19.762 19.749 19.736 19.721 19.706 19.689 19.671 19.653 19.633 19.613 19.592 19.570 19.547 19.524 19.500 19.475 19.450 19.424 methanol,aq CH3OH Skip P-T:All Charge = 0. Radius(Å) = 9.99 Alk. = 0.000 Ref: Shock07 5 0.250 1 1.000 2 1.000 5 0.750 6 -0.750 4 15.146 14.189 13.383 12.690 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.146 14.189 13.383 12.690 12.083 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.146 14.189 13.383 12.690 12.083 11.546 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.145 14.188 13.383 12.690 12.083 11.545 11.064 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.144 14.188 13.382 12.689 12.082 11.545 11.064 10.628 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.143 14.187 13.381 12.688 12.082 11.544 11.063 10.628 10.230 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.141 14.185 13.380 12.687 12.080 11.543 11.062 10.627 10.230 9.863 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.139 14.183 13.378 12.685 12.079 11.542 11.061 10.626 10.228 9.862 9.519 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.135 14.180 13.375 12.683 12.077 11.540 11.059 10.624 10.227 9.861 9.518 9.192 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.130 14.176 13.372 12.679 12.074 11.537 11.056 10.622 10.225 9.859 9.517 9.192 8.872 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.123 14.170 13.367 12.675 12.070 11.533 11.053 10.619 10.222 9.857 9.516 9.193 8.877 8.544 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.115 14.163 13.361 12.670 12.065 11.529 11.049 10.615 10.219 9.854 9.514 9.193 8.881 8.561 8.160 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.108 14.158 13.356 12.665 12.061 11.525 11.045 10.612 10.216 9.852 9.513 9.192 8.883 8.571 8.213 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.098 14.150 13.349 12.659 12.055 11.520 11.040 10.607 10.212 9.848 9.510 9.191 8.885 8.581 8.253 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.089 14.142 13.343 12.653 12.049 11.515 11.036 10.603 10.208 9.845 9.508 9.190 8.887 8.588 8.277 6.777 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.079 14.134 13.336 12.647 12.044 11.509 11.031 10.598 10.204 9.842 9.505 9.189 8.887 8.593 8.294 7.400 6.996 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.069 14.127 13.329 12.641 12.038 11.504 11.026 10.594 10.200 9.838 9.502 9.187 8.888 8.597 8.305 7.563 7.332 7.024 6.614 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.060 14.119 13.322 12.635 12.033 11.499 11.021 10.590 10.196 9.835 9.500 9.186 8.888 8.599 8.314 7.645 7.470 7.260 7.002 6.688 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.050 14.111 13.316 12.629 12.027 11.494 11.017 10.585 10.192 9.831 9.497 9.184 8.887 8.601 8.320 7.696 7.547 7.380 7.187 6.962 6.701 6.410 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.040 14.103 13.309 12.623 12.022 11.489 11.012 10.581 10.188 9.828 9.494 9.182 8.886 8.603 8.325 7.732 7.598 7.453 7.293 7.113 6.911 6.686 6.440 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.031 14.096 13.302 12.617 12.016 11.484 11.007 10.577 10.184 9.824 9.491 9.179 8.885 8.604 8.329 7.758 7.634 7.503 7.362 7.208 7.041 6.856 6.656 6.441 6.217 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.021 14.088 13.296 12.611 12.011 11.479 11.003 10.572 10.180 9.821 9.488 9.177 8.884 8.604 8.332 7.779 7.661 7.539 7.410 7.274 7.127 6.969 6.799 6.617 6.426 6.227 6.026 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.011 14.080 13.289 12.605 12.006 11.474 10.998 10.568 10.177 9.817 9.485 9.175 8.883 8.604 8.335 7.795 7.682 7.567 7.447 7.321 7.189 7.048 6.899 6.741 6.574 6.400 6.221 6.040 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.002 14.073 13.282 12.599 12.000 11.469 10.993 10.564 10.173 9.814 9.482 9.172 8.881 8.604 8.337 7.808 7.699 7.589 7.475 7.357 7.235 7.106 6.972 6.830 6.682 6.527 6.367 6.204 6.039 5.874 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.992 14.065 13.276 12.593 11.995 11.464 10.989 10.559 10.169 9.810 9.479 9.170 8.879 8.603 8.338 7.818 7.713 7.606 7.497 7.386 7.270 7.151 7.027 6.898 6.763 6.623 6.479 6.331 6.180 6.028 5.876 99999.999 99999.999 99999.999 99999.999 99999.999 14.982 14.057 13.269 12.588 11.990 11.459 10.984 10.555 10.165 9.807 9.476 9.167 8.878 8.603 8.339 7.827 7.724 7.621 7.515 7.408 7.299 7.186 7.070 6.950 6.826 6.698 6.565 6.430 6.291 6.151 6.010 5.869 5.730 99999.999 99999.999 99999.999 14.973 14.050 13.263 12.582 11.984 11.454 10.980 10.551 10.161 9.803 9.472 9.165 8.876 8.602 8.340 7.834 7.734 7.633 7.530 7.427 7.322 7.214 7.104 6.991 6.875 6.756 6.634 6.508 6.380 6.250 6.119 5.987 5.856 5.726 99999.999 99999.999 14.963 14.042 13.256 12.576 11.979 11.449 10.975 10.547 10.157 9.799 9.469 9.162 8.874 8.601 8.340 7.840 7.741 7.642 7.543 7.442 7.341 7.238 7.132 7.025 6.915 6.803 6.688 6.571 6.451 6.330 6.207 6.084 5.960 5.837 5.715 5.595 14.953 14.035 13.250 12.570 11.974 11.445 10.971 10.543 10.153 9.796 9.466 9.159 8.872 8.600 8.341 7.845 7.748 7.651 7.553 7.455 7.357 7.257 7.156 7.053 6.948 6.842 6.733 6.622 6.510 6.396 6.281 6.164 6.048 5.931 5.815 5.701 14.856 13.959 13.186 12.514 11.922 11.397 10.927 10.501 10.115 9.760 9.434 9.131 8.848 8.583 8.332 7.865 7.776 7.688 7.602 7.516 7.431 7.347 7.263 7.180 7.098 7.016 6.934 6.853 6.771 6.690 6.610 6.529 6.449 6.368 6.289 6.209 14.759 13.886 13.124 12.459 11.873 11.352 10.884 10.462 10.078 9.726 9.402 9.101 8.822 8.560 8.314 7.860 7.775 7.690 7.608 7.526 7.446 7.367 7.290 7.213 7.137 7.062 6.988 6.915 6.843 6.771 6.701 6.630 6.561 6.492 6.424 6.357 14.662 13.813 13.064 12.407 11.826 11.308 10.844 10.424 10.042 9.692 9.370 9.072 8.795 8.536 8.293 7.846 7.763 7.681 7.600 7.521 7.443 7.367 7.292 7.218 7.146 7.074 7.004 6.934 6.866 6.798 6.732 6.666 6.601 6.537 6.474 6.412 14.565 13.742 13.006 12.356 11.780 11.266 10.805 10.387 10.007 9.660 9.339 9.043 8.768 8.511 8.270 7.829 7.746 7.665 7.586 7.509 7.433 7.358 7.284 7.212 7.142 7.072 7.003 6.936 6.870 6.805 6.740 6.677 6.615 6.553 6.492 6.433 14.469 13.672 12.948 12.306 11.736 11.226 10.767 10.352 9.974 9.628 9.310 9.015 8.741 8.486 8.246 7.809 7.728 7.648 7.570 7.493 7.418 7.344 7.272 7.201 7.131 7.063 6.996 6.930 6.865 6.801 6.738 6.676 6.615 6.555 6.496 6.438 14.373 13.603 12.893 12.258 11.693 11.187 10.731 10.318 9.942 9.598 9.281 8.988 8.715 8.461 8.223 7.789 7.708 7.629 7.552 7.476 7.401 7.328 7.257 7.187 7.118 7.050 6.984 6.919 6.855 6.792 6.730 6.669 6.609 6.550 6.492 6.435 14.278 13.536 12.838 12.211 11.651 11.149 10.696 10.285 9.911 9.569 9.253 8.961 8.690 8.437 8.201 7.769 7.689 7.610 7.533 7.458 7.384 7.312 7.241 7.171 7.103 7.036 6.970 6.906 6.842 6.780 6.719 6.658 6.599 6.541 6.483 6.427 99999.999 13.469 12.784 12.165 11.610 11.112 10.662 10.254 9.882 9.540 9.226 8.936 8.666 8.414 8.179 7.749 7.669 7.591 7.514 7.440 7.366 7.294 7.224 7.155 7.087 7.021 6.955 6.891 6.828 6.767 6.706 6.646 6.587 6.529 6.473 6.417 methanol,aq CH3OH Skip P-T:All Charge = 0. Radius(Å) = 9.99 Alk. = 0.000 Ref: Shock07 4 1.000 1 1.000 2 1.000 5 -1.500 31 129.220 117.927 108.213 99.775 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 129.220 117.927 108.213 99.775 92.370 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 129.221 117.928 108.214 99.776 92.371 85.809 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 129.223 117.929 108.216 99.778 92.372 85.811 79.945 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 129.226 117.932 108.219 99.781 92.375 85.813 79.948 74.661 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 129.231 117.937 108.223 99.785 92.380 85.818 79.952 74.665 69.862 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 129.238 117.945 108.230 99.792 92.386 85.824 79.959 74.672 69.870 65.471 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 129.249 117.955 108.240 99.802 92.396 85.834 79.968 74.682 69.880 65.482 61.416 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 129.263 117.969 108.254 99.815 92.409 85.847 79.981 74.695 69.894 65.498 61.435 57.636 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 129.283 117.989 108.273 99.833 92.426 85.864 79.999 74.713 69.913 65.519 61.460 57.669 54.062 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 129.308 118.014 108.297 99.857 92.449 85.886 80.021 74.736 69.938 65.546 61.492 57.710 54.124 50.606 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 129.341 118.046 108.328 99.887 92.478 85.915 80.050 74.766 69.969 65.581 61.532 57.761 54.197 50.740 47.061 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 129.366 118.071 108.352 99.910 92.501 85.937 80.072 74.789 69.993 65.607 61.562 57.798 54.249 50.828 47.317 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 129.403 118.107 108.387 99.943 92.533 85.969 80.104 74.821 70.027 65.643 61.604 57.850 54.319 50.937 47.559 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 129.439 118.142 108.421 99.976 92.565 86.000 80.135 74.853 70.060 65.679 61.645 57.899 54.383 51.033 47.738 38.783 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 129.475 118.178 108.455 100.009 92.597 86.031 80.166 74.884 70.093 65.714 61.684 57.945 54.443 51.119 47.884 41.014 38.872 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 129.511 118.213 108.489 100.041 92.628 86.062 80.197 74.915 70.125 65.749 61.722 57.990 54.500 51.197 48.007 41.648 40.116 38.319 36.137 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 129.546 118.247 108.522 100.073 92.659 86.093 80.227 74.946 70.156 65.782 61.760 58.033 54.553 51.268 48.115 42.000 40.665 39.222 37.616 35.799 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 129.582 118.282 108.555 100.105 92.690 86.123 80.257 74.976 70.187 65.815 61.796 58.075 54.604 51.334 48.210 42.244 41.003 39.711 38.341 36.865 35.260 33.533 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 129.617 118.317 108.588 100.137 92.721 86.153 80.287 75.006 70.218 65.847 61.831 58.115 54.652 51.396 48.296 42.431 41.245 40.034 38.784 37.478 36.098 34.636 33.097 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 129.652 118.351 108.621 100.169 92.751 86.183 80.316 75.035 70.248 65.879 61.865 58.154 54.697 51.453 48.374 42.583 41.434 40.274 39.094 37.884 36.633 35.331 33.975 32.570 31.129 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 129.687 118.385 108.654 100.200 92.782 86.212 80.345 75.065 70.278 65.911 61.899 58.191 54.741 51.507 48.445 42.712 41.589 40.464 39.331 38.181 37.009 35.808 34.571 33.299 31.996 30.670 29.336 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 129.722 118.419 108.687 100.231 92.812 86.241 80.374 75.094 70.308 65.941 61.932 58.228 54.783 51.558 48.511 42.824 41.721 40.622 39.521 38.413 37.295 36.159 35.003 33.823 32.620 31.398 30.163 28.925 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 129.757 118.453 108.719 100.262 92.842 86.271 80.403 75.122 70.337 65.972 61.964 58.263 54.824 51.606 48.571 42.924 41.837 40.756 39.680 38.603 37.522 36.433 35.332 34.217 33.088 31.944 30.789 29.628 28.469 27.318 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 129.792 118.487 108.751 100.293 92.871 86.299 80.431 75.151 70.366 66.002 61.996 58.298 54.863 51.651 48.628 43.014 41.939 40.874 39.816 38.762 37.709 36.655 35.595 34.528 33.452 32.367 31.274 30.177 29.079 27.985 26.901 99999.999 99999.999 99999.999 99999.999 99999.999 129.826 118.520 108.783 100.323 92.901 86.328 80.459 75.179 70.394 66.031 62.027 58.332 54.900 51.695 48.680 43.096 42.031 40.979 39.936 38.900 37.869 36.840 35.811 34.780 33.745 32.705 31.661 30.614 29.567 28.522 27.484 26.457 25.445 99999.999 99999.999 99999.999 129.860 118.553 108.815 100.354 92.930 86.357 80.487 75.207 70.423 66.060 62.058 58.365 54.937 51.737 48.730 43.172 42.116 41.073 40.043 39.022 38.008 37.000 35.994 34.991 33.987 32.982 31.977 30.970 29.964 28.961 27.964 26.975 25.997 25.035 99999.999 99999.999 129.895 118.587 108.847 100.384 92.959 86.385 80.515 75.234 70.451 66.089 62.088 58.397 54.972 51.777 48.777 43.242 42.193 41.160 40.139 39.130 38.131 37.139 36.153 35.171 34.192 33.215 32.240 31.266 30.294 29.326 28.363 27.407 26.461 25.527 24.608 23.706 129.929 118.620 108.878 100.414 92.988 86.413 80.543 75.262 70.478 66.117 62.118 58.429 55.007 51.815 48.821 43.307 42.265 41.239 40.228 39.229 38.241 37.263 36.292 35.328 34.369 33.415 32.464 31.517 30.573 29.634 28.700 27.773 26.855 25.947 25.052 24.171 130.264 118.943 109.186 100.708 93.270 86.685 80.808 75.524 70.741 66.385 62.394 58.719 55.318 52.155 49.200 43.812 42.805 41.820 40.855 39.908 38.979 38.066 37.169 36.287 35.419 34.565 33.723 32.893 32.075 31.267 30.471 29.685 28.909 28.144 27.388 26.643 130.590 119.256 109.483 100.990 93.539 86.944 81.060 75.771 70.986 66.630 62.643 58.975 55.584 52.436 49.502 44.173 43.182 42.214 41.267 40.341 39.433 38.545 37.674 36.819 35.981 35.159 34.351 33.558 32.778 32.011 31.257 30.516 29.786 29.068 28.360 27.664 130.908 119.561 109.771 101.263 93.799 87.193 81.300 76.005 71.216 66.859 62.873 59.208 55.824 52.684 49.761 44.466 43.484 42.525 41.588 40.672 39.776 38.900 38.042 37.202 36.378 35.571 34.780 34.004 33.242 32.495 31.760 31.039 30.330 29.634 28.949 28.275 131.222 119.859 110.052 101.528 94.051 87.434 81.532 76.230 71.436 67.076 63.089 59.425 56.044 52.910 49.993 44.719 43.742 42.788 41.858 40.948 40.059 39.190 38.340 37.508 36.693 35.895 35.113 34.347 33.595 32.858 32.135 31.425 30.728 30.044 29.371 28.711 131.531 120.151 110.327 101.787 94.296 87.668 81.757 76.448 71.648 67.284 63.295 59.631 56.250 53.118 50.206 44.944 43.971 43.021 42.094 41.189 40.304 39.440 38.595 37.768 36.958 36.166 35.390 34.630 33.885 33.155 32.439 31.736 31.046 30.369 29.704 29.051 131.837 120.440 110.597 102.042 94.537 87.898 81.977 76.660 71.854 67.485 63.492 59.827 56.446 53.315 50.405 45.151 44.180 43.233 42.308 41.405 40.524 39.662 38.820 37.997 37.191 36.403 35.631 34.875 34.134 33.408 32.696 31.998 31.314 30.642 29.982 29.334 132.140 120.725 110.864 102.292 94.774 88.122 82.192 76.866 72.054 67.680 63.683 60.015 56.633 53.502 50.593 45.344 44.374 43.428 42.505 41.604 40.725 39.865 39.025 38.204 37.401 36.615 35.846 35.093 34.355 33.632 32.923 32.228 31.547 30.878 30.222 29.577 99999.999 121.008 111.127 102.538 95.006 88.343 82.403 77.069 72.249 67.869 63.869 60.197 56.813 53.681 50.772 45.525 44.556 43.611 42.689 41.789 40.911 40.053 39.214 38.395 37.593 36.809 36.042 35.290 34.555 33.834 33.127 32.435 31.755 31.089 30.435 29.793 ethanol,aq C2H5OH P-T:All Charge = 0. Radius(Å) = 9.99 Alk. = 0.000 Ref: Shock07 5 0.500 1 1.000 2 2.000 5 1.500 6 -1.500 4 17.344 16.732 16.214 15.756 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.344 16.732 16.214 15.756 15.341 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.344 16.732 16.214 15.755 15.340 14.958 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.343 16.731 16.213 15.755 15.340 14.958 14.602 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.341 16.729 16.211 15.753 15.338 14.957 14.601 14.267 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.338 16.727 16.209 15.751 15.336 14.955 14.599 14.265 13.947 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.334 16.723 16.205 15.748 15.333 14.952 14.597 14.263 13.945 13.640 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.328 16.717 16.201 15.743 15.329 14.948 14.593 14.260 13.942 13.637 13.339 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.319 16.710 16.194 15.737 15.323 14.943 14.588 14.255 13.938 13.634 13.336 13.039 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.308 16.700 16.185 15.729 15.316 14.935 14.582 14.249 13.933 13.629 13.333 13.037 12.729 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.293 16.687 16.173 15.718 15.305 14.926 14.573 14.241 13.925 13.623 13.328 13.035 12.732 12.386 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.274 16.670 16.157 15.703 15.292 14.914 14.561 14.230 13.916 13.614 13.322 13.032 12.735 12.409 11.946 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.259 16.657 16.145 15.692 15.282 14.904 14.553 14.222 13.909 13.608 13.316 13.029 12.736 12.421 12.023 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.238 16.638 16.128 15.677 15.268 14.891 14.540 14.211 13.898 13.599 13.309 13.024 12.736 12.433 12.080 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.217 16.619 16.111 15.661 15.253 14.877 14.528 14.199 13.888 13.590 13.301 13.018 12.735 12.440 12.113 10.049 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.196 16.600 16.094 15.646 15.239 14.864 14.515 14.188 13.877 13.580 13.293 13.012 12.732 12.444 12.134 11.007 10.429 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.175 16.582 16.077 15.630 15.224 14.851 14.503 14.176 13.867 13.571 13.285 13.006 12.729 12.447 12.148 11.255 10.945 10.513 9.923 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.153 16.563 16.061 15.615 15.210 14.838 14.491 14.165 13.856 13.561 13.277 13.000 12.725 12.447 12.157 11.379 11.153 10.874 10.519 10.075 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.132 16.545 16.044 15.599 15.196 14.824 14.478 14.153 13.846 13.552 13.269 12.993 12.721 12.447 12.164 11.455 11.270 11.055 10.800 10.494 10.131 9.721 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.111 16.526 16.027 15.584 15.182 14.811 14.466 14.142 13.835 13.542 13.261 12.987 12.716 12.445 12.168 11.507 11.346 11.165 10.960 10.725 10.453 10.143 9.800 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.090 16.508 16.011 15.569 15.168 14.798 14.454 14.131 13.825 13.533 13.252 12.980 12.711 12.443 12.170 11.545 11.399 11.240 11.064 10.869 10.649 10.403 10.130 9.834 9.523 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.069 16.490 15.994 15.554 15.154 14.785 14.442 14.120 13.814 13.524 13.244 12.973 12.706 12.441 12.172 11.574 11.438 11.293 11.137 10.967 10.780 10.574 10.348 10.103 9.841 9.567 9.288 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.048 16.471 15.978 15.539 15.140 14.772 14.430 14.108 13.804 13.514 13.235 12.965 12.701 12.438 12.172 11.596 11.468 11.334 11.191 11.038 10.872 10.694 10.500 10.291 10.067 9.831 9.586 9.337 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.027 16.453 15.961 15.524 15.126 14.759 14.418 14.097 13.794 13.505 13.227 12.958 12.695 12.434 12.172 11.613 11.492 11.365 11.232 11.091 10.941 10.781 10.610 10.427 10.232 10.025 9.810 9.588 9.362 9.135 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.006 16.435 15.945 15.509 15.112 14.747 14.406 14.086 13.783 13.495 13.219 12.951 12.689 12.431 12.171 11.627 11.511 11.390 11.264 11.132 10.994 10.848 10.693 10.528 10.355 10.172 9.980 9.781 9.578 9.371 9.163 99999.999 99999.999 99999.999 99999.999 99999.999 16.985 16.417 15.929 15.494 15.099 14.734 14.394 14.075 13.773 13.486 13.210 12.943 12.683 12.427 12.170 11.638 11.526 11.410 11.290 11.165 11.035 10.899 10.757 10.607 10.449 10.284 10.111 9.932 9.748 9.559 9.368 9.176 8.985 99999.999 99999.999 99999.999 16.964 16.399 15.913 15.479 15.085 14.721 14.382 14.064 13.763 13.476 13.201 12.936 12.677 12.422 12.169 11.647 11.538 11.426 11.311 11.192 11.069 10.941 10.808 10.669 10.524 10.372 10.215 10.051 9.883 9.710 9.534 9.357 9.179 9.001 99999.999 99999.999 16.943 16.380 15.896 15.464 15.071 14.708 14.370 14.053 13.753 13.467 13.193 12.928 12.671 12.418 12.166 11.654 11.547 11.439 11.328 11.213 11.096 10.975 10.849 10.719 10.583 10.443 10.297 10.146 9.991 9.832 9.670 9.505 9.339 9.173 9.007 8.843 16.922 16.362 15.880 15.450 15.058 14.696 14.359 14.042 13.742 13.457 13.184 12.921 12.665 12.413 12.164 11.659 11.555 11.449 11.342 11.231 11.118 11.002 10.883 10.759 10.632 10.500 10.364 10.224 10.080 9.932 9.781 9.628 9.473 9.317 9.161 9.005 16.713 16.185 15.722 15.306 14.925 14.573 14.244 13.935 13.642 13.364 13.099 12.843 12.597 12.357 12.123 11.666 11.575 11.484 11.394 11.303 11.212 11.120 11.029 10.936 10.844 10.750 10.656 10.561 10.466 10.370 10.273 10.176 10.077 9.979 9.879 9.780 16.505 16.010 15.568 15.166 14.796 14.453 14.133 13.831 13.545 13.273 13.013 12.765 12.525 12.293 12.068 11.634 11.550 11.465 11.381 11.298 11.215 11.132 11.050 10.968 10.886 10.804 10.723 10.641 10.560 10.479 10.398 10.317 10.236 10.155 10.075 9.994 16.298 15.839 15.417 15.030 14.672 14.338 14.025 13.730 13.450 13.184 12.930 12.687 12.453 12.227 12.008 11.589 11.508 11.427 11.347 11.268 11.189 11.111 11.034 10.957 10.880 10.804 10.728 10.653 10.578 10.504 10.430 10.356 10.283 10.210 10.138 10.066 16.093 15.671 15.270 14.897 14.550 14.226 13.920 13.631 13.358 13.097 12.848 12.610 12.380 12.160 11.946 11.538 11.459 11.381 11.304 11.227 11.152 11.076 11.002 10.928 10.855 10.782 10.710 10.638 10.567 10.496 10.426 10.357 10.288 10.219 10.151 10.083 15.889 15.505 15.125 14.768 14.432 14.116 13.818 13.536 13.268 13.012 12.768 12.534 12.309 12.092 11.883 11.484 11.407 11.331 11.256 11.181 11.108 11.035 10.962 10.890 10.819 10.749 10.679 10.610 10.541 10.473 10.406 10.339 10.273 10.207 10.141 10.076 15.686 15.341 14.983 14.640 14.315 14.009 13.718 13.442 13.180 12.929 12.689 12.460 12.239 12.026 11.821 11.429 11.354 11.279 11.206 11.133 11.061 10.989 10.918 10.848 10.779 10.710 10.642 10.575 10.508 10.442 10.376 10.311 10.247 10.183 10.119 10.056 15.484 15.179 14.843 14.515 14.201 13.903 13.620 13.350 13.093 12.848 12.612 12.387 12.169 11.960 11.758 11.374 11.300 11.227 11.154 11.083 11.012 10.942 10.873 10.804 10.736 10.669 10.602 10.536 10.471 10.406 10.342 10.278 10.215 10.152 10.090 10.029 99999.999 15.019 14.705 14.392 14.089 13.800 13.524 13.260 13.009 12.768 12.537 12.315 12.101 11.896 11.697 11.319 11.246 11.174 11.103 11.032 10.963 10.894 10.826 10.758 10.691 10.625 10.560 10.495 10.431 10.367 10.304 10.241 10.180 10.118 10.057 9.997 ethanol,aq C2H5OH P-T:All Charge = 0. Radius(Å) = 9.99 Alk. = 0.000 Ref: Shock07 4 2.000 1 1.000 2 2.000 5 -3.000 31 245.492 224.207 205.873 189.926 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 245.492 224.207 205.873 189.926 175.914 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 245.494 224.209 205.875 189.928 175.916 163.485 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 245.498 224.213 205.878 189.931 175.919 163.488 152.364 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 245.504 224.219 205.884 189.937 175.924 163.493 152.369 142.332 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 245.513 224.228 205.893 189.945 175.932 163.502 152.378 142.341 133.212 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 245.528 224.242 205.906 189.958 175.945 163.514 152.390 142.354 133.226 124.856 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 245.548 224.262 205.925 189.977 175.963 163.532 152.408 142.372 133.246 124.878 117.134 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 245.576 224.289 205.952 190.002 175.988 163.557 152.433 142.398 133.273 124.909 117.171 109.927 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 245.614 224.326 205.987 190.036 176.021 163.590 152.466 142.432 133.310 124.949 117.219 109.990 103.108 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 245.664 224.374 206.033 190.081 176.064 163.632 152.509 142.477 133.357 125.002 117.281 110.070 103.227 96.511 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 245.727 224.436 206.092 190.138 176.120 163.687 152.564 142.533 133.417 125.068 117.358 110.168 103.368 96.767 89.747 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 245.777 224.483 206.138 190.182 176.163 163.729 152.607 142.577 133.463 125.118 117.416 110.240 103.469 96.935 90.232 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 245.847 224.552 206.203 190.245 176.224 163.790 152.667 142.638 133.527 125.189 117.497 110.340 103.603 97.146 90.693 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 245.918 224.619 206.268 190.307 176.284 163.849 152.727 142.699 133.591 125.258 117.576 110.435 103.728 97.331 91.035 74.062 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 245.988 224.687 206.333 190.369 176.345 163.908 152.786 142.759 133.654 125.325 117.652 110.525 103.844 97.497 91.314 78.235 74.182 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 246.057 224.754 206.397 190.430 176.404 163.967 152.844 142.818 133.715 125.391 117.725 110.612 103.954 97.647 91.551 79.424 76.513 73.103 68.971 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 246.127 224.821 206.460 190.491 176.463 164.025 152.902 142.877 133.776 125.456 117.797 110.695 104.057 97.785 91.759 80.089 77.543 74.799 71.747 68.298 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 246.196 224.887 206.523 190.552 176.522 164.082 152.959 142.935 133.836 125.519 117.867 110.776 104.154 97.913 91.943 80.550 78.181 75.717 73.109 70.300 67.249 63.966 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 246.265 224.953 206.586 190.612 176.580 164.139 153.015 142.992 133.895 125.582 117.935 110.853 104.247 98.031 92.109 80.905 78.640 76.329 73.944 71.453 68.826 66.043 63.114 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 246.333 225.019 206.649 190.672 176.638 164.196 153.071 143.048 133.953 125.643 118.001 110.928 104.336 98.142 92.260 81.195 78.999 76.783 74.530 72.220 69.833 67.352 64.769 62.091 59.346 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 246.401 225.084 206.711 190.732 176.695 164.252 153.127 143.104 134.010 125.703 118.066 111.001 104.421 98.247 92.398 81.441 79.294 77.144 74.978 72.783 70.545 68.251 65.893 63.467 60.981 58.453 55.908 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 246.469 225.149 206.773 190.791 176.752 164.307 153.182 143.160 134.067 125.762 118.130 111.071 104.502 98.345 92.525 81.655 79.546 77.443 75.339 73.222 71.084 68.915 66.707 64.455 62.159 59.826 57.470 55.107 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 246.537 225.214 206.834 190.849 176.809 164.363 153.236 143.214 134.123 125.821 118.192 111.140 104.580 98.438 92.642 81.846 79.766 77.700 75.641 73.582 71.515 69.434 67.330 65.201 63.043 60.858 58.653 56.436 54.221 52.022 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 246.605 225.278 206.895 190.908 176.865 164.417 153.291 143.269 134.178 125.878 118.254 111.207 104.656 98.526 92.751 82.019 79.962 77.925 75.902 73.886 71.872 69.855 67.828 65.788 63.732 61.658 59.571 57.473 55.375 53.284 51.212 99999.999 99999.999 99999.999 99999.999 99999.999 246.672 225.342 206.956 190.966 176.921 164.472 153.344 143.322 134.233 125.935 118.314 111.272 104.729 98.611 92.853 82.176 80.140 78.126 76.131 74.149 72.176 70.208 68.239 66.266 64.287 62.298 60.302 58.301 56.298 54.301 52.317 50.352 48.416 99999.999 99999.999 99999.999 246.739 225.406 207.017 191.024 176.977 164.526 153.397 143.375 134.287 125.991 118.373 111.336 104.799 98.691 92.948 82.322 80.301 78.307 76.335 74.381 72.441 70.512 68.588 66.667 64.747 62.825 60.901 58.975 57.052 55.133 53.225 51.332 49.462 47.619 99999.999 99999.999 246.806 225.469 207.077 191.081 177.032 164.579 153.450 143.428 134.340 126.046 118.431 111.398 104.868 98.769 93.039 82.457 80.451 78.473 76.521 74.589 72.676 70.777 68.890 67.010 65.137 63.267 61.400 59.537 57.677 55.824 53.981 52.152 50.341 48.553 46.793 45.064 246.873 225.533 207.137 191.138 177.087 164.633 153.503 143.480 134.393 126.100 118.488 111.460 104.935 98.844 93.126 82.583 80.590 78.626 76.690 74.778 72.887 71.014 69.156 67.310 65.474 63.647 61.826 60.013 58.206 56.407 54.619 52.845 51.086 49.348 47.634 45.947 247.528 226.152 207.722 191.694 177.619 165.148 154.007 143.980 134.895 126.613 119.019 112.019 105.535 99.501 93.858 83.559 81.634 79.748 77.900 76.087 74.307 72.559 70.841 69.150 67.486 65.848 64.234 62.642 61.072 59.524 57.996 56.487 54.999 53.529 52.079 50.647 248.167 226.751 208.285 192.227 178.128 165.638 154.483 144.448 135.361 127.081 119.496 112.512 106.050 100.046 94.444 84.260 82.365 80.512 78.700 76.926 75.189 73.486 71.818 70.181 68.574 66.997 65.448 63.926 62.430 60.959 59.511 58.087 56.686 55.306 53.948 52.610 248.792 227.334 208.831 192.742 178.618 166.108 154.938 144.892 135.799 127.518 119.936 112.959 106.511 100.524 94.946 84.828 82.950 81.116 79.323 77.570 75.855 74.177 72.533 70.923 69.345 67.798 66.281 64.792 63.331 61.896 60.487 59.102 57.741 56.403 55.087 53.793 249.406 227.904 209.362 193.242 179.092 166.561 155.375 145.317 136.215 127.930 120.348 113.375 106.933 100.958 95.393 85.318 83.450 81.627 79.846 78.106 76.405 74.741 73.112 71.518 69.957 68.428 66.929 65.460 64.018 62.604 61.216 59.854 58.515 57.201 55.909 54.639 250.013 228.463 209.882 193.729 179.553 167.001 155.798 145.727 136.615 128.324 120.738 113.765 107.327 101.358 95.803 85.755 83.894 82.078 80.305 78.573 76.881 75.226 73.607 72.024 70.474 68.956 67.468 66.011 64.582 63.181 61.807 60.458 59.135 57.835 56.558 55.304 250.613 229.013 210.392 194.207 180.004 167.431 156.210 146.125 137.002 128.703 121.112 114.137 107.699 101.733 96.184 86.153 84.297 82.486 80.718 78.992 77.306 75.657 74.045 72.469 70.926 69.415 67.936 66.487 65.067 63.675 62.310 60.970 59.656 58.366 57.099 55.855 251.209 229.557 210.895 194.676 180.447 167.851 156.612 146.512 137.378 129.069 121.473 114.494 108.055 102.089 96.542 86.523 84.670 82.862 81.098 79.376 77.693 76.049 74.442 72.870 71.332 69.827 68.353 66.910 65.496 64.110 62.751 61.418 60.110 58.827 57.567 56.330 99999.999 230.096 211.390 195.138 180.881 168.263 157.005 146.890 137.744 129.426 121.822 114.838 108.396 102.429 96.883 86.870 85.019 83.213 81.451 79.732 78.052 76.411 74.807 73.238 71.704 70.202 68.733 67.293 65.883 64.501 63.147 61.818 60.515 59.237 57.982 56.749 CO,aq CO(AQ) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 5 0.750 1 -1.000 2 -0.250 4 1.000 5 0.250 6 7.992 7.121 6.268 5.450 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.992 7.121 6.268 5.450 4.669 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.992 7.122 6.268 5.450 4.669 3.922 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.994 7.123 6.269 5.451 4.670 3.923 3.205 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.996 7.125 6.271 5.453 4.672 3.925 3.207 2.513 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.999 7.128 6.274 5.456 4.675 3.927 3.210 2.516 1.841 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.004 7.132 6.278 5.460 4.679 3.931 3.214 2.521 1.846 1.183 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.010 7.138 6.284 5.466 4.685 3.937 3.220 2.527 1.853 1.190 0.528 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.020 7.147 6.293 5.474 4.693 3.945 3.228 2.536 1.863 1.201 0.541 -0.133 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.032 7.159 6.304 5.485 4.703 3.956 3.239 2.547 1.875 1.215 0.558 -0.111 -0.821 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.048 7.174 6.319 5.499 4.717 3.970 3.254 2.563 1.891 1.234 0.580 -0.083 -0.779 -1.571 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.069 7.194 6.338 5.518 4.735 3.988 3.272 2.582 1.912 1.257 0.607 -0.048 -0.729 -1.482 -2.498 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.085 7.209 6.352 5.532 4.749 4.002 3.286 2.597 1.928 1.274 0.628 -0.022 -0.694 -1.423 -2.331 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.108 7.231 6.373 5.552 4.769 4.022 3.306 2.617 1.950 1.299 0.656 0.013 -0.646 -1.349 -2.172 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.131 7.253 6.394 5.572 4.789 4.042 3.326 2.638 1.972 1.323 0.684 0.046 -0.602 -1.284 -2.053 -5.418 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.154 7.274 6.414 5.592 4.808 4.061 3.346 2.658 1.994 1.347 0.711 0.078 -0.561 -1.226 -1.956 -3.988 -4.929 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.176 7.295 6.434 5.611 4.827 4.080 3.365 2.678 2.015 1.370 0.737 0.109 -0.522 -1.173 -1.873 -3.578 -4.128 -4.862 -5.855 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.198 7.316 6.455 5.631 4.846 4.099 3.384 2.698 2.036 1.392 0.762 0.139 -0.486 -1.124 -1.801 -3.346 -3.771 -4.278 -4.902 -5.674 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.220 7.337 6.475 5.650 4.865 4.118 3.403 2.718 2.056 1.414 0.787 0.167 -0.451 -1.079 -1.736 -3.185 -3.549 -3.959 -4.432 -4.985 -5.632 -6.370 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.242 7.358 6.494 5.669 4.884 4.136 3.422 2.737 2.077 1.436 0.811 0.195 -0.418 -1.036 -1.677 -3.060 -3.388 -3.746 -4.142 -4.586 -5.088 -5.655 -6.282 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.264 7.379 6.514 5.688 4.903 4.155 3.441 2.756 2.096 1.457 0.834 0.222 -0.386 -0.997 -1.624 -2.957 -3.262 -3.587 -3.937 -4.319 -4.739 -5.202 -5.711 -6.262 -6.847 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.285 7.399 6.534 5.707 4.921 4.173 3.459 2.775 2.116 1.478 0.857 0.247 -0.356 -0.960 -1.575 -2.870 -3.157 -3.459 -3.780 -4.122 -4.491 -4.889 -5.321 -5.787 -6.282 -6.802 -7.336 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.307 7.419 6.553 5.726 4.939 4.191 3.478 2.794 2.136 1.499 0.879 0.273 -0.327 -0.924 -1.530 -2.793 -3.068 -3.353 -3.652 -3.967 -4.301 -4.657 -5.038 -5.443 -5.874 -6.326 -6.796 -7.277 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.328 7.439 6.572 5.744 4.958 4.209 3.496 2.812 2.155 1.519 0.901 0.297 -0.299 -0.891 -1.488 -2.725 -2.989 -3.262 -3.545 -3.840 -4.150 -4.476 -4.820 -5.183 -5.566 -5.967 -6.386 -6.816 -7.255 -7.696 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.349 7.459 6.591 5.763 4.976 4.227 3.513 2.830 2.174 1.539 0.923 0.321 -0.272 -0.859 -1.449 -2.663 -2.919 -3.182 -3.452 -3.732 -4.024 -4.327 -4.645 -4.977 -5.325 -5.688 -6.066 -6.455 -6.854 -7.258 -7.664 99999.999 99999.999 99999.999 99999.999 99999.999 8.370 7.479 6.610 5.781 4.994 4.245 3.531 2.848 2.192 1.559 0.944 0.344 -0.245 -0.829 -1.412 -2.606 -2.855 -3.110 -3.370 -3.639 -3.916 -4.202 -4.500 -4.809 -5.130 -5.464 -5.810 -6.166 -6.532 -6.903 -7.279 -7.655 -8.029 99999.999 99999.999 99999.999 8.390 7.499 6.629 5.799 5.011 4.262 3.549 2.866 2.211 1.578 0.965 0.367 -0.220 -0.800 -1.377 -2.553 -2.797 -3.044 -3.297 -3.556 -3.821 -4.094 -4.376 -4.667 -4.968 -5.279 -5.600 -5.930 -6.268 -6.612 -6.961 -7.313 -7.664 -8.013 99999.999 99999.999 8.411 7.519 6.648 5.817 5.029 4.280 3.566 2.884 2.229 1.597 0.985 0.389 -0.195 -0.772 -1.345 -2.505 -2.743 -2.985 -3.230 -3.481 -3.737 -4.000 -4.269 -4.546 -4.830 -5.123 -5.424 -5.733 -6.048 -6.370 -6.696 -7.026 -7.356 -7.686 -8.013 -8.336 8.431 7.538 6.667 5.835 5.047 4.297 3.584 2.902 2.247 1.616 1.005 0.411 -0.171 -0.744 -1.313 -2.459 -2.693 -2.929 -3.169 -3.413 -3.662 -3.915 -4.174 -4.439 -4.710 -4.988 -5.273 -5.565 -5.862 -6.165 -6.472 -6.782 -7.094 -7.407 -7.718 -8.026 8.629 7.727 6.847 6.009 5.216 4.464 3.749 3.069 2.418 1.793 1.191 0.609 0.044 -0.507 -1.047 -2.103 -2.312 -2.520 -2.729 -2.938 -3.146 -3.355 -3.565 -3.775 -3.986 -4.198 -4.410 -4.624 -4.838 -5.054 -5.270 -5.487 -5.704 -5.922 -6.140 -6.358 8.815 7.905 7.018 6.174 5.375 4.620 3.904 3.224 2.575 1.954 1.357 0.783 0.228 -0.310 -0.834 -1.845 -2.043 -2.239 -2.435 -2.629 -2.822 -3.014 -3.206 -3.397 -3.587 -3.776 -3.965 -4.154 -4.342 -4.530 -4.717 -4.904 -5.090 -5.276 -5.461 -5.646 8.992 8.076 7.181 6.331 5.528 4.769 4.051 3.369 2.721 2.102 1.509 0.940 0.391 -0.139 -0.652 -1.636 -1.828 -2.017 -2.205 -2.391 -2.575 -2.759 -2.941 -3.121 -3.301 -3.479 -3.657 -3.833 -4.008 -4.183 -4.356 -4.529 -4.700 -4.871 -5.041 -5.210 9.161 8.239 7.338 6.481 5.673 4.911 4.190 3.507 2.859 2.241 1.650 1.084 0.540 0.015 -0.491 -1.457 -1.644 -1.829 -2.012 -2.193 -2.372 -2.550 -2.726 -2.900 -3.073 -3.245 -3.415 -3.584 -3.752 -3.918 -4.084 -4.248 -4.411 -4.573 -4.734 -4.894 9.325 8.397 7.489 6.626 5.813 5.047 4.324 3.639 2.990 2.372 1.782 1.218 0.677 0.157 -0.345 -1.298 -1.482 -1.664 -1.843 -2.021 -2.196 -2.370 -2.542 -2.712 -2.881 -3.048 -3.214 -3.378 -3.541 -3.702 -3.863 -4.021 -4.179 -4.335 -4.490 -4.644 9.483 8.550 7.635 6.767 5.949 5.179 4.453 3.766 3.115 2.497 1.908 1.345 0.806 0.288 -0.210 -1.154 -1.336 -1.515 -1.692 -1.867 -2.040 -2.211 -2.380 -2.548 -2.713 -2.877 -3.040 -3.201 -3.360 -3.518 -3.674 -3.829 -3.983 -4.136 -4.287 -4.437 9.637 8.698 7.777 6.903 6.080 5.306 4.577 3.888 3.236 2.616 2.027 1.465 0.927 0.412 -0.084 -1.021 -1.201 -1.379 -1.554 -1.727 -1.898 -2.068 -2.235 -2.400 -2.563 -2.725 -2.885 -3.043 -3.200 -3.355 -3.509 -3.662 -3.813 -3.962 -4.111 -4.258 99999.999 8.843 7.915 7.035 6.208 5.430 4.697 4.006 3.352 2.732 2.142 1.580 1.043 0.529 0.035 -0.898 -1.077 -1.253 -1.427 -1.599 -1.768 -1.936 -2.101 -2.265 -2.427 -2.587 -2.745 -2.901 -3.056 -3.210 -3.362 -3.512 -3.661 -3.809 -3.955 -4.100 CO,aq CO(AQ) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 4 1.000 1 1.000 5 -0.500 31 -1.000 2 46.016 41.700 37.878 34.478 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 46.016 41.700 37.878 34.478 31.431 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 46.018 41.701 37.879 34.479 31.432 28.676 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 46.019 41.703 37.880 34.481 31.433 28.678 26.165 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 46.023 41.706 37.883 34.484 31.436 28.681 26.168 23.858 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 46.028 41.711 37.888 34.488 31.441 28.685 26.173 23.862 21.719 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 46.036 41.719 37.895 34.495 31.447 28.692 26.179 23.869 21.726 19.719 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 46.047 41.729 37.905 34.505 31.457 28.701 26.189 23.879 21.737 19.731 17.828 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 46.062 41.744 37.919 34.518 31.470 28.714 26.202 23.893 21.752 19.747 17.847 16.015 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 46.083 41.763 37.938 34.536 31.488 28.732 26.220 23.911 21.771 19.769 17.873 16.048 14.243 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 46.110 41.789 37.962 34.560 31.511 28.755 26.243 23.935 21.797 19.797 17.906 16.090 14.304 12.450 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 46.145 41.822 37.994 34.590 31.540 28.784 26.273 23.966 21.829 19.832 17.947 16.141 14.376 12.578 10.469 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 46.172 41.847 38.018 34.613 31.563 28.806 26.295 23.989 21.854 19.859 17.978 16.180 14.428 12.663 10.704 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 46.210 41.883 38.052 34.647 31.595 28.838 26.328 24.022 21.888 19.897 18.021 16.232 14.498 12.770 10.930 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 46.248 41.919 38.087 34.679 31.627 28.870 26.359 24.055 21.923 19.934 18.063 16.282 14.563 12.864 11.100 5.251 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 46.286 41.955 38.121 34.712 31.659 28.902 26.391 24.087 21.957 19.971 18.104 16.331 14.624 12.950 11.240 7.217 5.696 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 46.323 41.991 38.154 34.745 31.691 28.933 26.422 24.119 21.990 20.006 18.143 16.377 14.682 13.027 11.361 7.784 6.800 5.570 3.986 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 46.360 42.026 38.188 34.777 31.722 28.964 26.453 24.150 22.022 20.041 18.182 16.421 14.736 13.099 11.466 8.105 7.294 6.376 5.303 4.030 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 46.397 42.061 38.221 34.809 31.753 28.994 26.484 24.181 22.055 20.076 18.220 16.464 14.788 13.166 11.561 8.331 7.603 6.818 5.953 4.983 3.887 2.671 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 46.434 42.096 38.254 34.840 31.784 29.024 26.514 24.212 22.086 20.109 18.256 16.506 14.837 13.228 11.646 8.507 7.827 7.115 6.356 5.536 4.641 3.662 2.604 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 46.471 42.130 38.287 34.872 31.814 29.054 26.544 24.242 22.118 20.142 18.292 16.546 14.885 13.286 11.724 8.651 8.005 7.337 6.641 5.907 5.125 4.290 3.395 2.447 1.457 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 46.507 42.165 38.320 34.903 31.845 29.084 26.573 24.273 22.149 20.175 18.327 16.585 14.930 13.341 11.796 8.775 8.152 7.516 6.860 6.181 5.470 4.723 3.936 3.107 2.241 1.346 0.434 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 46.544 42.199 38.352 34.934 31.875 29.114 26.603 24.302 22.179 20.207 18.362 16.624 14.974 13.393 11.862 8.884 8.279 7.665 7.039 6.397 5.734 5.046 4.330 3.584 2.809 2.006 1.185 0.351 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 46.580 42.233 38.384 34.965 31.905 29.143 26.632 24.332 22.210 20.238 18.396 16.661 15.016 13.443 11.924 8.981 8.390 7.794 7.190 6.575 5.946 5.300 4.634 3.946 3.236 2.505 1.755 0.992 0.222 -0.548 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 46.615 42.267 38.416 34.996 31.934 29.172 26.661 24.361 22.239 20.270 18.429 16.697 15.056 13.490 11.981 9.069 8.490 7.908 7.321 6.726 6.123 5.507 4.878 4.233 3.571 2.893 2.199 1.494 0.779 0.061 -0.656 99999.999 99999.999 99999.999 99999.999 99999.999 46.651 42.300 38.448 35.026 31.964 29.201 26.690 24.390 22.269 20.300 18.461 16.732 15.096 13.535 12.035 9.150 8.581 8.010 7.436 6.859 6.275 5.682 5.081 4.468 3.843 3.205 2.555 1.895 1.227 0.554 -0.121 -0.792 -1.458 99999.999 99999.999 99999.999 46.686 42.334 38.480 35.057 31.993 29.230 26.718 24.418 22.298 20.331 18.493 16.767 15.134 13.579 12.086 9.226 8.664 8.103 7.540 6.976 6.408 5.834 5.254 4.666 4.069 3.463 2.848 2.224 1.594 0.958 0.320 -0.317 -0.950 -1.577 99999.999 99999.999 46.722 42.367 38.511 35.087 32.022 29.258 26.746 24.447 22.327 20.360 18.525 16.801 15.171 13.620 12.134 9.296 8.741 8.188 7.635 7.082 6.526 5.968 5.405 4.836 4.262 3.681 3.093 2.499 1.899 1.295 0.689 0.082 -0.522 -1.122 -1.716 -2.300 46.757 42.400 38.543 35.117 32.051 29.287 26.774 24.475 22.355 20.390 18.556 16.834 15.207 13.661 12.181 9.362 8.813 8.267 7.722 7.178 6.633 6.087 5.538 4.986 4.430 3.869 3.304 2.733 2.159 1.581 1.001 0.421 -0.159 -0.735 -1.305 -1.869 47.098 42.721 38.847 35.407 32.331 29.560 27.043 24.743 22.627 20.668 18.845 17.139 15.534 14.017 12.576 9.880 9.365 8.857 8.355 7.860 7.370 6.884 6.404 5.927 5.454 4.985 4.519 4.056 3.596 3.139 2.684 2.232 1.783 1.336 0.893 0.453 47.425 43.029 39.137 35.684 32.597 29.818 27.296 24.993 22.877 20.922 19.104 17.408 15.815 14.315 12.895 10.259 9.760 9.268 8.785 8.309 7.840 7.378 6.922 6.472 6.028 5.589 5.156 4.727 4.303 3.884 3.469 3.058 2.652 2.249 1.851 1.456 47.741 43.325 39.417 35.949 32.852 30.064 27.536 25.230 23.112 21.157 19.343 17.652 16.067 14.578 13.171 10.570 10.080 9.598 9.125 8.660 8.202 7.752 7.309 6.873 6.443 6.020 5.602 5.190 4.784 4.383 3.987 3.596 3.210 2.828 2.451 2.078 48.047 43.611 39.686 36.205 33.097 30.300 27.766 25.455 23.335 21.379 19.566 17.878 16.298 14.815 13.417 10.839 10.355 9.879 9.412 8.954 8.504 8.061 7.626 7.198 6.777 6.363 5.955 5.553 5.157 4.766 4.381 4.001 3.627 3.257 2.892 2.532 48.345 43.890 39.948 36.453 33.334 30.528 27.987 25.671 23.548 21.590 19.777 18.090 16.513 15.034 13.642 11.080 10.599 10.128 9.665 9.211 8.766 8.329 7.899 7.476 7.061 6.653 6.251 5.855 5.466 5.082 4.704 4.332 3.965 3.603 3.246 2.893 48.638 44.162 40.203 36.695 33.564 30.749 28.201 25.880 23.752 21.792 19.978 18.291 16.716 15.240 13.851 11.300 10.822 10.353 9.893 9.443 9.001 8.567 8.141 7.722 7.311 6.907 6.509 6.118 5.733 5.354 4.981 4.614 4.252 3.895 3.543 3.196 48.925 44.428 40.452 36.930 33.788 30.964 28.409 26.082 23.950 21.987 20.171 18.483 16.908 15.433 14.047 11.503 11.027 10.560 10.103 9.655 9.215 8.784 8.360 7.944 7.536 7.135 6.740 6.352 5.971 5.595 5.225 4.862 4.503 4.150 3.802 3.459 99999.999 44.689 40.696 37.160 34.007 31.174 28.611 26.278 24.141 22.175 20.356 18.667 17.092 15.617 14.233 11.694 11.219 10.754 10.298 9.851 9.413 8.984 8.562 8.148 7.742 7.343 6.951 6.565 6.186 5.813 5.445 5.084 4.728 4.378 4.032 3.692 CO2,aq CO2(0) P-T:All Charge = 0. Radius(Å) = 9.99 Alk. = 0.000 Ref: Shock07 3 1.000 1 1.000 5 -1.000 2 -6.568 -6.345 -6.262 -6.274 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -6.568 -6.345 -6.262 -6.274 -6.354 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -6.567 -6.344 -6.262 -6.273 -6.353 -6.486 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -6.535 -6.306 -6.221 -6.232 -6.312 -6.444 -6.619 -6.830 -7.075 -7.353 -7.671 -8.039 -8.488 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -6.522 -6.290 -6.205 -6.215 -6.294 -6.426 -6.600 -6.811 -7.054 -7.330 -7.643 -8.004 -8.437 -9.008 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -6.506 -6.269 -6.183 -6.193 -6.272 -6.404 -6.577 -6.786 -7.028 -7.301 -7.609 -7.961 -8.376 -8.901 -9.750 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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99999.999 -6.441 -6.187 -6.095 -6.103 -6.181 -6.311 -6.482 -6.687 -6.922 -7.185 -7.477 -7.801 -8.165 -8.588 -9.114 -10.777 -11.698 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -6.424 -6.165 -6.071 -6.079 -6.156 -6.286 -6.456 -6.660 -6.894 -7.155 -7.443 -7.761 -8.116 -8.521 -9.012 -10.331 -10.832 -11.536 -12.532 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -6.408 -6.143 -6.048 -6.055 -6.132 -6.261 -6.431 -6.634 -6.866 -7.125 -7.410 -7.723 -8.069 -8.460 -8.921 -10.075 -10.443 -10.901 -11.490 -12.246 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -6.392 -6.122 -6.024 -6.030 -6.107 -6.236 -6.405 -6.608 -6.839 -7.095 -7.377 -7.685 -8.024 -8.402 -8.840 -9.893 -10.196 -10.551 -10.975 -11.491 -12.114 -12.845 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -6.377 -6.100 -6.001 -6.006 -6.083 -6.211 -6.380 -6.582 -6.811 -7.066 -7.345 -7.649 -7.981 -8.348 -8.766 -9.751 -10.015 -10.313 -10.655 -11.052 -11.515 -12.053 -12.663 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -6.362 -6.079 -5.978 -5.982 -6.058 -6.186 -6.355 -6.556 -6.784 -7.038 -7.314 -7.614 -7.940 -8.297 -8.699 -9.633 -9.871 -10.133 -10.426 -10.755 -11.129 -11.553 -12.030 -12.558 -13.128 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -6.347 -6.058 -5.955 -5.958 -6.034 -6.162 -6.330 -6.530 -6.758 -7.009 -7.283 -7.580 -7.900 -8.249 -8.636 -9.531 -9.750 -9.988 -10.248 -10.535 -10.853 -11.206 -11.597 -12.029 -12.497 -12.996 -13.515 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -6.332 -6.037 -5.931 -5.934 -6.009 -6.137 -6.305 -6.504 -6.731 -6.981 -7.253 -7.546 -7.862 -8.204 -8.579 -9.440 -9.646 -9.866 -10.103 -10.360 -10.640 -10.946 -11.281 -11.647 -12.042 -12.465 -12.909 -13.370 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -6.318 -6.016 -5.908 -5.910 -5.985 -6.112 -6.280 -6.479 -6.704 -6.953 -7.223 -7.513 -7.825 -8.160 -8.525 -9.359 -9.553 -9.759 -9.979 -10.215 -10.468 -10.741 -11.037 -11.355 -11.698 -12.064 -12.450 -12.853 -13.267 -13.686 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -6.304 -5.995 -5.885 -5.886 -5.961 -6.088 -6.255 -6.453 -6.678 -6.925 -7.193 -7.481 -7.789 -8.119 -8.475 -9.284 -9.469 -9.665 -9.871 -10.090 -10.323 -10.572 -10.839 -11.124 -11.428 -11.751 -12.092 -12.448 -12.816 -13.193 -13.574 99999.999 99999.999 99999.999 99999.999 99999.999 -6.290 -5.975 -5.862 -5.862 -5.936 -6.063 -6.230 -6.428 -6.652 -6.898 -7.164 -7.449 -7.754 -8.079 -8.428 -9.215 -9.393 -9.579 -9.775 -9.981 -10.198 -10.429 -10.674 -10.933 -11.208 -11.498 -11.804 -12.123 -12.455 -12.795 -13.141 -13.489 -13.837 99999.999 99999.999 99999.999 -6.277 -5.954 -5.839 -5.839 -5.912 -6.039 -6.205 -6.403 -6.626 -6.871 -7.135 -7.418 -7.720 -8.040 -8.383 -9.151 -9.322 -9.501 -9.687 -9.883 -10.088 -10.304 -10.532 -10.771 -11.024 -11.289 -11.567 -11.857 -12.158 -12.468 -12.784 -13.104 -13.426 -13.746 99999.999 99999.999 -6.264 -5.934 -5.816 -5.815 -5.888 -6.014 -6.180 -6.377 -6.600 -6.844 -7.107 -7.388 -7.686 -8.003 -8.340 -9.091 -9.256 -9.429 -9.608 -9.794 -9.989 -10.193 -10.407 -10.631 -10.866 -11.111 -11.367 -11.634 -11.910 -12.194 -12.485 -12.781 -13.079 -13.378 -13.675 -13.969 -6.251 -5.913 -5.794 -5.791 -5.864 -5.990 -6.156 -6.352 -6.574 -6.817 -7.078 -7.358 -7.653 -7.967 -8.299 -9.034 -9.195 -9.361 -9.534 -9.713 -9.900 -10.094 -10.296 -10.507 -10.727 -10.957 -11.195 -11.443 -11.699 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-7.416 -7.517 -7.618 -7.719 -7.820 -7.921 -8.021 -8.122 -8.222 -8.322 -8.422 -8.522 -8.621 -8.721 CO3-2 CO3(-2) P-T:All Charge =-2. Radius(Å) = 3.00 Alk. = 2.000 Ref: Shock07 2 -1.000 1 1.000 5 10.624 10.329 10.169 10.095 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.624 10.329 10.169 10.095 10.084 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.623 10.328 10.168 10.094 10.083 10.121 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.622 10.327 10.167 10.093 10.082 10.120 10.200 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.620 10.325 10.165 10.091 10.080 10.118 10.198 10.316 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.616 10.321 10.161 10.087 10.076 10.115 10.195 10.312 10.465 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.611 10.316 10.156 10.082 10.071 10.109 10.189 10.306 10.459 10.648 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.603 10.308 10.149 10.075 10.064 10.102 10.182 10.298 10.450 10.638 10.871 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.593 10.298 10.139 10.065 10.054 10.092 10.171 10.287 10.438 10.625 10.854 11.140 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.579 10.284 10.125 10.052 10.041 10.079 10.157 10.272 10.422 10.606 10.832 11.111 11.464 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.561 10.266 10.107 10.035 10.024 10.061 10.139 10.253 10.401 10.583 10.804 11.075 11.414 11.857 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.537 10.243 10.085 10.012 10.002 10.039 10.116 10.229 10.375 10.553 10.769 11.031 11.353 11.767 12.375 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.519 10.225 10.067 9.995 9.984 10.022 10.099 10.210 10.354 10.531 10.743 10.997 11.308 11.702 12.272 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.494 10.199 10.042 9.971 9.960 9.997 10.073 10.184 10.326 10.499 10.705 10.951 11.246 11.614 12.132 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.468 10.174 10.017 9.946 9.936 9.973 10.048 10.158 10.298 10.468 10.670 10.907 11.189 11.532 12.004 12.344 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.443 10.149 9.993 9.922 9.912 9.949 10.024 10.132 10.270 10.438 10.635 10.865 11.134 11.457 11.887 12.272 12.432 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.417 10.124 9.968 9.898 9.888 9.925 9.999 10.107 10.243 10.408 10.601 10.824 11.082 11.387 11.780 12.206 12.349 12.518 12.786 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.392 10.099 9.944 9.874 9.865 9.901 9.975 10.082 10.217 10.379 10.568 10.785 11.033 11.322 11.683 12.135 12.274 12.422 12.596 12.827 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.368 10.074 9.920 9.851 9.842 9.878 9.952 10.057 10.191 10.351 10.536 10.748 10.987 11.261 11.594 12.067 12.200 12.341 12.493 12.667 12.880 13.158 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.343 10.050 9.896 9.827 9.818 9.855 9.928 10.032 10.165 10.323 10.505 10.712 10.943 11.205 11.514 12.002 12.131 12.266 12.408 12.562 12.734 12.935 13.177 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.319 10.025 9.872 9.804 9.795 9.832 9.905 10.008 10.139 10.295 10.475 10.677 10.902 11.152 11.442 11.940 12.065 12.195 12.331 12.474 12.628 12.797 12.988 13.207 13.458 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.294 10.001 9.848 9.781 9.773 9.809 9.882 9.984 10.114 10.268 10.445 10.643 10.862 11.104 11.376 11.882 12.003 12.128 12.258 12.395 12.538 12.692 12.858 13.040 13.241 13.464 13.707 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.270 9.977 9.825 9.758 9.750 9.786 9.859 9.961 10.090 10.242 10.416 10.611 10.825 11.058 11.317 11.826 11.944 12.065 12.191 12.322 12.458 12.601 12.753 12.915 13.089 13.276 13.478 13.693 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.246 9.953 9.802 9.735 9.727 9.764 9.836 9.938 10.065 10.216 10.388 10.580 10.789 11.016 11.264 11.773 11.887 12.005 12.127 12.253 12.384 12.520 12.662 12.812 12.969 13.136 13.312 13.497 13.690 13.888 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.222 9.929 9.778 9.712 9.705 9.742 9.813 9.914 10.041 10.190 10.360 10.549 10.755 10.977 11.216 11.722 11.834 11.948 12.067 12.189 12.315 12.445 12.581 12.722 12.868 13.021 13.181 13.347 13.518 13.694 13.872 99999.999 99999.999 99999.999 99999.999 99999.999 10.199 9.905 9.755 9.690 9.683 9.720 9.791 9.892 10.017 10.165 10.333 10.519 10.722 10.939 11.172 11.673 11.782 11.894 12.009 12.128 12.250 12.376 12.506 12.640 12.779 12.922 13.071 13.224 13.381 13.541 13.703 13.865 14.025 99999.999 99999.999 99999.999 10.175 9.882 9.732 9.667 9.661 9.698 9.769 9.869 9.994 10.140 10.307 10.491 10.690 10.904 11.132 11.626 11.733 11.842 11.954 12.070 12.188 12.310 12.436 12.565 12.698 12.834 12.974 13.118 13.265 13.414 13.564 13.715 13.864 14.010 99999.999 99999.999 10.152 9.859 9.709 9.645 9.639 9.676 9.747 9.847 9.970 10.116 10.281 10.462 10.659 10.870 11.094 11.581 11.685 11.792 11.902 12.014 12.130 12.248 12.370 12.494 12.622 12.753 12.887 13.024 13.163 13.304 13.446 13.588 13.729 13.867 14.002 14.132 10.129 9.835 9.687 9.623 9.617 9.654 9.725 9.824 9.947 10.092 10.255 10.435 10.630 10.838 11.058 11.537 11.639 11.744 11.851 11.961 12.074 12.189 12.307 12.428 12.552 12.678 12.807 12.939 13.072 13.206 13.342 13.477 13.612 13.745 13.874 14.000 9.904 9.609 9.465 9.407 9.406 9.445 9.516 9.612 9.729 9.865 10.016 10.181 10.357 10.545 10.741 11.160 11.248 11.337 11.428 11.520 11.613 11.708 11.805 11.903 12.002 12.103 12.205 12.309 12.413 12.519 12.625 12.732 12.839 12.947 13.054 13.161 9.691 9.392 9.254 9.201 9.205 9.247 9.320 9.415 9.529 9.658 9.802 9.956 10.121 10.295 10.475 10.856 10.935 11.015 11.096 11.178 11.261 11.344 11.429 11.515 11.602 11.689 11.778 11.868 11.958 12.049 12.141 12.234 12.328 12.422 12.517 12.612 9.486 9.184 9.049 9.003 9.011 9.058 9.133 9.228 9.341 9.467 9.605 9.753 9.910 10.073 10.242 10.596 10.669 10.743 10.817 10.893 10.968 11.045 11.122 11.200 11.278 11.357 11.437 11.518 11.599 11.681 11.764 11.847 11.931 12.015 12.101 12.186 9.289 8.982 8.851 8.811 8.824 8.875 8.953 9.050 9.163 9.288 9.423 9.566 9.716 9.872 10.033 10.368 10.436 10.505 10.575 10.645 10.716 10.787 10.858 10.930 11.003 11.076 11.150 11.224 11.299 11.374 11.450 11.527 11.604 11.681 11.759 11.838 9.097 8.785 8.659 8.624 8.643 8.699 8.780 8.879 8.993 9.117 9.250 9.390 9.536 9.687 9.842 10.161 10.227 10.292 10.358 10.425 10.491 10.559 10.626 10.694 10.762 10.831 10.900 10.970 11.040 11.110 11.181 11.252 11.324 11.396 11.469 11.542 8.909 8.592 8.471 8.441 8.466 8.526 8.611 8.714 8.829 8.954 9.086 9.224 9.367 9.514 9.664 9.972 10.035 10.098 10.161 10.225 10.289 10.353 10.417 10.482 10.547 10.612 10.678 10.744 10.810 10.877 10.944 11.011 11.079 11.147 11.216 11.285 8.726 8.403 8.286 8.263 8.293 8.358 8.447 8.553 8.670 8.796 8.929 9.066 9.207 9.351 9.498 9.797 9.858 9.919 9.980 10.041 10.103 10.165 10.227 10.289 10.351 10.414 10.477 10.540 10.604 10.668 10.732 10.796 10.861 10.926 10.991 11.057 99999.999 8.217 8.105 8.087 8.123 8.194 8.287 8.396 8.516 8.644 8.777 8.914 9.054 9.196 9.341 9.633 9.692 9.752 9.811 9.871 9.931 9.990 10.051 10.111 10.171 10.232 10.293 10.354 10.415 10.477 10.539 10.601 10.663 10.726 10.789 10.852 HCN,aq HCN P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 6 -0.250 1 -2.000 2 -0.250 4 1.000 32 1.000 5 0.250 6 23.590 21.476 19.604 17.934 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.590 21.476 19.604 17.934 16.430 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.591 21.477 19.604 17.934 16.431 15.066 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.593 21.479 19.606 17.936 16.433 15.068 13.816 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.596 21.482 19.609 17.938 16.435 15.070 13.819 12.661 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.600 21.486 19.613 17.942 16.439 15.074 13.822 12.665 11.585 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.607 21.493 19.619 17.948 16.445 15.080 13.828 12.671 11.591 10.571 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.617 21.502 19.628 17.957 16.453 15.088 13.837 12.680 11.600 10.581 9.607 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.631 21.515 19.640 17.969 16.465 15.099 13.848 12.691 11.612 10.595 9.622 8.674 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.650 21.532 19.657 17.985 16.480 15.114 13.863 12.707 11.629 10.613 9.642 8.699 7.754 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.674 21.555 19.678 18.005 16.500 15.134 13.883 12.727 11.650 10.636 9.668 8.731 7.798 6.816 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.704 21.584 19.706 18.031 16.526 15.160 13.909 12.753 11.677 10.665 9.701 8.770 7.850 6.900 5.770 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.728 21.606 19.727 18.052 16.546 15.179 13.928 12.773 11.698 10.687 9.726 8.800 7.888 6.957 5.906 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.761 21.638 19.757 18.081 16.574 15.207 13.956 12.802 11.728 10.719 9.761 8.841 7.940 7.031 6.046 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.794 21.669 19.787 18.109 16.602 15.235 13.984 12.830 11.757 10.750 9.795 8.880 7.988 7.097 6.156 3.168 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.827 21.700 19.816 18.138 16.630 15.262 14.011 12.858 11.785 10.780 9.828 8.918 8.034 7.158 6.250 4.180 3.393 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.859 21.731 19.845 18.166 16.657 15.289 14.038 12.885 11.813 10.810 9.861 8.955 8.078 7.215 6.333 4.483 3.970 3.328 2.492 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.891 21.761 19.874 18.194 16.684 15.316 14.065 12.912 11.841 10.839 9.892 8.990 8.120 7.268 6.407 4.663 4.238 3.757 3.194 2.520 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.923 21.791 19.903 18.222 16.711 15.342 14.091 12.939 11.869 10.868 9.923 9.025 8.160 7.317 6.474 4.795 4.412 3.999 3.545 3.033 2.452 1.799 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.954 21.821 19.931 18.249 16.738 15.368 14.117 12.965 11.896 10.896 9.954 9.058 8.199 7.364 6.535 4.900 4.543 4.168 3.768 3.335 2.862 2.341 1.773 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.984 21.850 19.960 18.276 16.764 15.394 14.143 12.991 11.923 10.924 9.983 9.091 8.236 7.408 6.592 4.990 4.650 4.298 3.931 3.543 3.130 2.687 2.210 1.701 1.165 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 24.015 21.879 19.988 18.303 16.790 15.420 14.169 13.017 11.949 10.951 10.013 9.123 8.272 7.450 6.645 5.069 4.741 4.406 4.060 3.701 3.325 2.929 2.511 2.068 1.603 1.120 0.624 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 24.045 21.908 20.015 18.330 16.816 15.446 14.194 13.043 11.975 10.978 10.041 9.154 8.306 7.490 6.694 5.139 4.821 4.498 4.168 3.828 3.478 3.113 2.733 2.336 1.921 1.491 1.047 0.595 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 24.075 21.937 20.043 18.356 16.842 15.471 14.219 13.068 12.001 11.005 10.069 9.184 8.340 7.528 6.739 5.204 4.893 4.579 4.261 3.936 3.603 3.261 2.908 2.542 2.163 1.772 1.370 0.958 0.542 0.123 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 24.104 21.965 20.070 18.383 16.868 15.496 14.244 13.093 12.026 11.032 10.097 9.214 8.372 7.565 6.782 5.263 4.959 4.653 4.343 4.030 3.710 3.384 3.051 2.708 2.355 1.993 1.622 1.244 0.859 0.471 0.082 99999.999 99999.999 99999.999 99999.999 99999.999 24.133 21.993 20.097 18.409 16.893 15.521 14.269 13.118 12.052 11.058 10.124 9.243 8.404 7.600 6.823 5.319 5.020 4.720 4.418 4.113 3.804 3.491 3.172 2.846 2.514 2.174 1.827 1.474 1.115 0.753 0.389 0.026 -0.335 99999.999 99999.999 99999.999 24.162 22.021 20.124 18.435 16.918 15.546 14.294 13.142 12.077 11.083 10.151 9.271 8.435 7.634 6.862 5.371 5.076 4.782 4.486 4.188 3.888 3.585 3.277 2.965 2.648 2.325 1.997 1.664 1.326 0.985 0.643 0.299 -0.042 -0.381 99999.999 99999.999 24.190 22.049 20.151 18.460 16.943 15.570 14.318 13.167 12.101 11.109 10.178 9.299 8.465 7.667 6.899 5.420 5.130 4.839 4.549 4.257 3.964 3.669 3.371 3.069 2.764 2.455 2.142 1.825 1.504 1.181 0.856 0.530 0.205 -0.119 -0.439 -0.754 24.218 22.076 20.177 18.486 16.968 15.595 14.342 13.191 12.126 11.134 10.204 9.327 8.494 7.699 6.934 5.467 5.180 4.893 4.607 4.321 4.034 3.745 3.455 3.162 2.867 2.569 2.268 1.964 1.657 1.348 1.038 0.727 0.416 0.106 -0.201 -0.504 24.485 22.339 20.431 18.731 17.207 15.829 14.573 13.422 12.359 11.371 10.449 9.582 8.763 7.987 7.246 5.851 5.584 5.319 5.058 4.799 4.543 4.289 4.036 3.786 3.537 3.290 3.044 2.799 2.555 2.313 2.072 1.831 1.592 1.355 1.119 0.884 24.728 22.582 20.668 18.961 17.431 16.048 14.790 13.637 12.574 11.589 10.670 9.810 8.999 8.234 7.506 6.149 5.891 5.637 5.386 5.139 4.895 4.655 4.417 4.182 3.950 3.720 3.493 3.268 3.045 2.825 2.606 2.390 2.175 1.962 1.751 1.542 24.953 22.811 20.892 19.179 17.643 16.256 14.994 13.839 12.775 11.791 10.875 10.018 9.213 8.454 7.735 6.401 6.148 5.900 5.656 5.416 5.179 4.946 4.716 4.490 4.266 4.046 3.828 3.613 3.401 3.191 2.984 2.779 2.576 2.376 2.178 1.981 25.162 23.027 21.104 19.387 17.845 16.453 15.188 14.030 12.966 11.981 11.066 10.211 9.410 8.656 7.943 6.623 6.374 6.130 5.890 5.654 5.422 5.194 4.969 4.748 4.530 4.315 4.103 3.895 3.689 3.485 3.285 3.087 2.891 2.698 2.507 2.319 25.358 23.232 21.307 19.585 18.039 16.642 15.373 14.213 13.147 12.161 11.246 10.393 9.594 8.842 8.133 6.825 6.578 6.337 6.099 5.866 5.637 5.412 5.191 4.973 4.759 4.548 4.341 4.136 3.934 3.735 3.539 3.346 3.155 2.967 2.781 2.597 25.544 23.427 21.502 19.776 18.225 16.824 15.552 14.389 13.320 12.334 11.418 10.565 9.767 9.018 8.311 7.010 6.766 6.526 6.291 6.060 5.833 5.610 5.391 5.176 4.965 4.756 4.551 4.350 4.151 3.955 3.762 3.572 3.385 3.200 3.017 2.837 25.720 23.615 21.689 19.959 18.404 16.999 15.723 14.557 13.487 12.498 11.582 10.729 9.932 9.183 8.479 7.183 6.940 6.701 6.467 6.238 6.013 5.792 5.575 5.361 5.152 4.946 4.743 4.543 4.347 4.153 3.962 3.774 3.589 3.407 3.227 3.049 99999.999 23.796 21.870 20.137 18.578 17.169 15.889 14.721 13.647 12.657 11.740 10.886 10.089 9.341 8.637 7.345 7.103 6.865 6.633 6.405 6.181 5.961 5.745 5.533 5.325 5.120 4.919 4.721 4.526 4.334 4.145 3.959 3.775 3.594 3.416 3.240 HCN,aq HCN P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 4 -2.000 2 -0.500 31 1.000 32 1.000 5 61.615 56.056 51.213 46.962 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 61.615 56.056 51.213 46.962 43.193 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 61.616 56.057 51.215 46.963 43.194 39.821 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 61.618 56.059 51.217 46.965 43.196 39.823 36.776 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 61.623 56.063 51.221 46.969 43.199 39.826 36.780 34.005 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 61.629 56.070 51.227 46.975 43.205 39.832 36.786 34.011 31.462 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 61.640 56.079 51.236 46.983 43.214 39.840 36.794 34.020 31.471 29.107 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 61.654 56.093 51.249 46.996 43.226 39.852 36.806 34.032 31.484 29.121 26.906 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 61.674 56.112 51.267 47.013 43.242 39.868 36.822 34.049 31.501 29.141 26.928 24.822 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 61.701 56.137 51.290 47.036 43.264 39.890 36.844 34.071 31.525 29.166 26.957 24.858 22.818 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 61.735 56.169 51.322 47.066 43.293 39.919 36.873 34.100 31.555 29.199 26.994 24.903 22.880 20.837 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 61.780 56.211 51.361 47.104 43.331 39.955 36.909 34.137 31.594 29.240 27.041 24.960 22.955 20.959 18.737 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 61.814 56.244 51.392 47.133 43.359 39.983 36.937 34.166 31.624 29.272 27.076 25.002 23.010 21.042 18.941 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 61.863 56.290 51.436 47.175 43.400 40.024 36.977 34.207 31.666 29.317 27.126 25.060 23.084 21.150 19.148 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 61.911 56.336 51.479 47.217 43.440 40.063 37.017 34.247 31.707 29.361 27.174 25.116 23.154 21.246 19.310 13.837 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 61.959 56.381 51.522 47.258 43.480 40.103 37.056 34.286 31.748 29.404 27.221 25.170 23.220 21.334 19.447 15.385 14.019 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 62.006 56.426 51.565 47.299 43.520 40.142 37.095 34.325 31.788 29.446 27.267 25.222 23.282 21.415 19.567 15.845 14.898 13.760 12.333 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 62.053 56.470 51.608 47.340 43.560 40.180 37.133 34.364 31.828 29.488 27.312 25.273 23.342 21.491 19.674 16.115 15.303 14.411 13.398 12.224 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 62.100 56.515 51.650 47.380 43.599 40.218 37.171 34.402 31.867 29.529 27.356 25.322 23.399 21.561 19.770 16.311 15.563 14.776 13.930 13.001 11.971 10.840 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 62.146 56.558 51.691 47.420 43.637 40.256 37.209 34.440 31.906 29.569 27.399 25.369 23.454 21.628 19.859 16.467 15.759 15.028 14.265 13.457 12.591 11.658 10.659 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 62.192 56.602 51.733 47.460 43.676 40.294 37.246 34.477 31.944 29.609 27.442 25.416 23.507 21.691 19.940 16.598 15.917 15.222 14.508 13.768 12.994 12.178 11.316 10.411 9.469 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 62.237 56.645 51.774 47.499 43.714 40.331 37.283 34.514 31.982 29.648 27.483 25.461 23.557 21.751 20.016 16.713 16.050 15.381 14.700 14.003 13.286 12.542 11.768 10.962 10.127 9.267 8.394 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 62.282 56.688 51.815 47.538 43.752 40.368 37.319 34.551 32.019 29.687 27.524 25.505 23.606 21.808 20.086 16.816 16.168 15.516 14.859 14.192 13.513 12.817 12.101 11.363 10.603 9.823 9.028 8.224 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 62.326 56.730 51.855 47.577 43.789 40.405 37.356 34.587 32.056 29.725 27.564 25.548 23.654 21.862 20.151 16.909 16.272 15.635 14.996 14.351 13.699 13.036 12.361 11.671 10.965 10.244 9.510 8.766 8.018 7.271 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 62.370 56.772 51.895 47.616 43.826 40.441 37.392 34.623 32.092 29.762 27.603 25.590 23.700 21.914 20.212 16.995 16.368 15.742 15.116 14.488 13.857 13.219 12.573 11.918 11.252 10.575 9.888 9.192 8.492 7.790 7.091 99999.999 99999.999 99999.999 99999.999 99999.999 62.414 56.814 51.935 47.654 43.863 40.477 37.427 34.659 32.128 29.799 27.642 25.631 23.745 21.964 20.270 17.075 16.455 15.839 15.224 14.610 13.994 13.376 12.752 12.123 11.487 10.843 10.192 9.535 8.874 8.210 7.547 6.888 6.237 99999.999 99999.999 99999.999 62.458 56.856 51.975 47.692 43.900 40.513 37.463 34.694 32.164 29.836 27.680 25.671 23.788 22.012 20.325 17.150 16.537 15.928 15.323 14.720 14.117 13.513 12.907 12.298 11.685 11.067 10.445 9.818 9.188 8.556 7.924 7.295 6.671 6.055 99999.999 99999.999 62.501 56.897 52.014 47.730 43.937 40.549 37.498 34.729 32.199 29.872 27.717 25.711 23.831 22.059 20.377 17.221 16.613 16.012 15.414 14.820 14.227 13.636 13.044 12.451 11.857 11.259 10.659 10.057 9.452 8.846 8.241 7.638 7.038 6.445 5.859 5.283 62.543 56.938 52.053 47.767 43.973 40.584 37.533 34.764 32.234 29.908 27.754 25.750 23.872 22.104 20.428 17.288 16.686 16.090 15.499 14.912 14.328 13.747 13.167 12.587 12.007 11.427 10.845 10.262 9.678 9.094 8.511 7.930 7.351 6.778 6.211 5.653 62.954 57.333 52.431 48.129 44.322 40.925 37.867 35.096 32.568 30.246 28.102 26.111 24.253 22.510 20.868 17.833 17.260 16.697 16.142 15.597 15.059 14.528 14.005 13.488 12.977 12.473 11.973 11.479 10.990 10.505 10.025 9.550 9.079 8.613 8.152 7.695 63.338 57.706 52.788 48.472 44.653 41.245 38.181 35.406 32.877 30.557 28.417 26.434 24.587 22.859 21.235 18.253 17.693 17.145 16.606 16.077 15.558 15.047 14.545 14.051 13.565 13.086 12.614 12.149 11.690 11.238 10.792 10.351 9.917 9.487 9.063 8.645 63.701 58.060 53.127 48.798 44.967 41.550 38.479 35.699 33.167 30.847 28.709 26.730 24.889 23.170 21.558 18.607 18.055 17.515 16.985 16.466 15.957 15.457 14.966 14.484 14.011 13.545 13.087 12.637 12.193 11.757 11.327 10.903 10.486 10.075 9.669 9.269 64.047 58.399 53.453 49.111 45.269 41.842 38.764 35.978 33.442 31.120 28.983 27.006 25.169 23.455 21.850 18.920 18.373 17.838 17.314 16.800 16.297 15.804 15.321 14.846 14.380 13.923 13.473 13.031 12.597 12.170 11.750 11.336 10.929 10.529 10.134 9.745 64.379 58.725 53.767 49.412 45.559 42.123 39.037 36.245 33.705 31.380 29.242 27.265 25.430 23.720 22.120 19.203 18.659 18.128 17.608 17.098 16.600 16.111 15.632 15.162 14.702 14.249 13.805 13.369 12.941 12.520 12.106 11.699 11.299 10.905 10.517 10.135 64.698 59.039 54.070 49.703 45.840 42.394 39.300 36.502 33.957 31.629 29.489 27.511 25.677 23.969 22.372 19.464 18.923 18.394 17.876 17.370 16.874 16.388 15.912 15.446 14.989 14.540 14.100 13.668 13.244 12.827 12.418 12.015 11.619 11.230 10.847 10.470 65.008 59.345 54.364 49.986 46.112 42.657 39.555 36.751 34.201 31.869 29.726 27.747 25.912 24.205 22.609 19.708 19.168 18.640 18.125 17.620 17.126 16.643 16.170 15.706 15.251 14.805 14.368 13.939 13.517 13.104 12.697 12.298 11.905 11.519 11.139 10.766 99999.999 59.642 54.651 50.261 46.376 42.913 39.803 36.992 34.437 32.100 29.954 27.973 26.138 24.430 22.835 19.937 19.398 18.872 18.358 17.854 17.362 16.880 16.409 15.946 15.494 15.050 14.614 14.187 13.768 13.356 12.952 12.555 12.164 11.781 11.404 11.032 CN- CN- P-T:All Charge =-1. Radius(Å) = 1.81 Alk. = 0.000 Ref: Shock07 6 -1.250 1 -2.000 2 -0.250 4 1.000 32 1.000 5 0.250 6 33.582 30.712 28.286 26.201 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.582 30.712 28.286 26.201 24.388 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.582 30.713 28.286 26.201 24.388 22.795 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.583 30.713 28.287 26.202 24.389 22.796 21.384 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.584 30.714 28.288 26.203 24.390 22.797 21.385 20.124 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.586 30.716 28.289 26.205 24.391 22.798 21.386 20.126 18.993 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.590 30.719 28.292 26.207 24.394 22.800 21.388 20.127 18.995 17.972 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.594 30.723 28.295 26.210 24.397 22.803 21.391 20.130 18.998 17.975 17.047 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.600 30.728 28.300 26.215 24.401 22.807 21.395 20.134 19.001 17.978 17.051 16.208 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.608 30.735 28.307 26.221 24.407 22.813 21.401 20.140 19.006 17.983 17.055 16.212 15.446 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.618 30.744 28.315 26.229 24.415 22.820 21.408 20.146 19.013 17.989 17.061 16.217 15.449 14.758 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.631 30.756 28.326 26.239 24.424 22.830 21.417 20.155 19.022 17.998 17.069 16.223 15.454 14.758 14.155 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.641 30.765 28.335 26.247 24.432 22.837 21.424 20.162 19.028 18.004 17.075 16.229 15.458 14.759 14.141 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.656 30.778 28.347 26.259 24.443 22.847 21.434 20.172 19.038 18.013 17.083 16.237 15.464 14.762 14.133 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.670 30.791 28.359 26.270 24.453 22.858 21.444 20.181 19.047 18.022 17.092 16.245 15.471 14.766 14.129 13.215 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.683 30.804 28.370 26.281 24.464 22.868 21.454 20.191 19.056 18.031 17.101 16.253 15.478 14.770 14.128 13.038 12.913 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.697 30.816 28.382 26.292 24.475 22.878 21.464 20.201 19.066 18.040 17.109 16.261 15.485 14.775 14.129 13.000 12.823 12.676 12.572 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.710 30.828 28.393 26.303 24.485 22.888 21.473 20.210 19.075 18.049 17.118 16.269 15.492 14.781 14.132 12.986 12.792 12.615 12.459 12.330 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.724 30.840 28.405 26.314 24.495 22.898 21.483 20.220 19.084 18.058 17.126 16.277 15.500 14.787 14.135 12.979 12.778 12.589 12.414 12.255 12.114 11.992 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.737 30.852 28.416 26.324 24.506 22.908 21.493 20.229 19.093 18.067 17.135 16.285 15.507 14.794 14.139 12.978 12.772 12.577 12.391 12.218 12.058 11.912 11.780 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.749 30.864 28.427 26.335 24.516 22.918 21.502 20.238 19.102 18.076 17.144 16.293 15.515 14.800 14.144 12.978 12.770 12.571 12.380 12.199 12.028 11.868 11.720 11.582 11.453 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.762 30.876 28.438 26.346 24.526 22.928 21.512 20.248 19.111 18.085 17.152 16.301 15.522 14.807 14.149 12.981 12.771 12.568 12.374 12.189 12.011 11.843 11.685 11.535 11.394 11.261 11.135 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.774 30.888 28.449 26.356 24.536 22.938 21.521 20.257 19.120 18.094 17.161 16.310 15.530 14.814 14.155 12.984 12.773 12.569 12.372 12.183 12.002 11.829 11.663 11.506 11.357 11.215 11.080 10.950 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.787 30.899 28.460 26.366 24.546 22.947 21.531 20.266 19.129 18.102 17.169 16.318 15.538 14.821 14.161 12.988 12.776 12.570 12.372 12.181 11.997 11.820 11.650 11.488 11.332 11.184 11.042 10.906 10.774 10.647 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.799 30.911 28.471 26.377 24.556 22.957 21.540 20.275 19.138 18.111 17.178 16.326 15.546 14.829 14.168 12.993 12.780 12.573 12.374 12.181 11.995 11.815 11.642 11.476 11.317 11.163 11.016 10.875 10.738 10.606 10.478 99999.999 99999.999 99999.999 99999.999 99999.999 33.811 30.922 28.482 26.387 24.566 22.966 21.549 20.284 19.147 18.120 17.186 16.334 15.554 14.836 14.175 12.998 12.784 12.577 12.377 12.182 11.995 11.813 11.638 11.469 11.307 11.150 10.999 10.853 10.713 10.577 10.445 10.317 10.191 99999.999 99999.999 99999.999 33.822 30.933 28.492 26.397 24.576 22.976 21.558 20.293 19.156 18.128 17.195 16.342 15.562 14.844 14.182 13.004 12.789 12.582 12.380 12.185 11.996 11.813 11.636 11.465 11.300 11.141 10.987 10.838 10.694 10.555 10.420 10.289 10.161 10.036 99999.999 99999.999 33.834 30.944 28.503 26.407 24.585 22.985 21.568 20.302 19.165 18.137 17.203 16.351 15.570 14.852 14.189 13.010 12.795 12.586 12.384 12.188 11.998 11.814 11.636 11.464 11.297 11.135 10.979 10.828 10.681 10.540 10.402 10.268 10.138 10.011 9.886 9.764 33.845 30.955 28.513 26.417 24.595 22.995 21.577 20.311 19.173 18.145 17.211 16.359 15.578 14.859 14.196 13.016 12.801 12.592 12.389 12.192 12.002 11.817 11.638 11.464 11.295 11.132 10.974 10.821 10.673 10.529 10.389 10.253 10.120 9.991 9.865 9.741 33.951 31.058 28.613 26.514 24.688 23.085 21.665 20.397 19.258 18.228 17.292 16.438 15.655 14.935 14.270 13.082 12.865 12.654 12.448 12.249 12.054 11.865 11.681 11.502 11.328 11.158 10.993 10.831 10.674 10.521 10.372 10.227 10.085 9.946 9.811 9.679 34.044 31.153 28.706 26.604 24.776 23.171 21.749 20.479 19.338 18.307 17.370 16.514 15.730 15.009 14.342 13.151 12.933 12.721 12.514 12.313 12.118 11.927 11.742 11.561 11.385 11.214 11.046 10.883 10.724 10.568 10.417 10.268 10.124 9.982 9.844 9.709 34.126 31.239 28.792 26.688 24.859 23.252 21.828 20.557 19.415 18.382 17.444 16.587 15.802 15.079 14.412 13.218 12.999 12.787 12.580 12.378 12.182 11.991 11.805 11.623 11.447 11.274 11.106 10.942 10.781 10.625 10.472 10.323 10.177 10.035 9.895 9.759 34.200 31.319 28.873 26.768 24.937 23.329 21.904 20.631 19.488 18.454 17.515 16.657 15.871 15.147 14.479 13.283 13.064 12.851 12.644 12.442 12.245 12.054 11.867 11.685 11.508 11.335 11.166 11.001 10.841 10.684 10.530 10.380 10.234 10.091 9.951 9.814 34.267 31.394 28.949 26.844 25.012 23.403 21.976 20.702 19.558 18.523 17.583 16.724 15.937 15.212 14.543 13.346 13.127 12.913 12.705 12.503 12.306 12.114 11.928 11.745 11.568 11.394 11.225 11.060 10.899 10.742 10.588 10.438 10.291 10.147 10.007 9.870 34.327 31.463 29.020 26.916 25.084 23.473 22.045 20.771 19.625 18.589 17.648 16.789 16.001 15.275 14.605 13.407 13.187 12.973 12.765 12.563 12.365 12.173 11.986 11.804 11.626 11.452 11.283 11.117 10.956 10.798 10.644 10.494 10.347 10.203 10.062 9.924 34.381 31.527 29.088 26.985 25.152 23.541 22.112 20.836 19.690 18.653 17.711 16.851 16.062 15.336 14.665 13.465 13.245 13.031 12.823 12.620 12.423 12.230 12.043 11.860 11.682 11.508 11.338 11.173 11.011 10.853 10.699 10.548 10.401 10.257 10.116 9.978 99999.999 31.588 29.153 27.050 25.217 23.605 22.176 20.900 19.752 18.715 17.772 16.911 16.121 15.394 14.722 13.521 13.301 13.087 12.878 12.675 12.478 12.285 12.098 11.915 11.736 11.562 11.392 11.227 11.065 10.907 10.752 10.601 10.454 10.309 10.168 10.030 CN- CN- P-T:All Charge =-1. Radius(Å) = 1.81 Alk. = 0.000 Ref: Shock07 5 -1.000 1 -2.000 2 -0.500 31 1.000 32 1.000 5 71.607 65.292 59.896 55.230 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 71.607 65.292 59.896 55.230 51.150 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 71.608 65.292 59.896 55.230 51.151 47.550 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 71.609 65.294 59.898 55.231 51.152 47.551 44.344 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 71.612 65.296 59.900 55.234 51.154 47.553 44.346 41.468 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 71.616 65.300 59.903 55.237 51.157 47.556 44.349 41.471 38.870 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 71.622 65.305 59.909 55.242 51.162 47.561 44.354 41.476 38.875 36.508 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 71.631 65.314 59.916 55.249 51.169 47.567 44.360 41.482 38.882 36.515 34.346 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 71.643 65.325 59.927 55.259 51.179 47.577 44.369 41.491 38.891 36.524 34.356 32.356 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 71.659 65.340 59.941 55.272 51.191 47.589 44.381 41.503 38.903 36.537 34.370 32.370 30.509 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 71.680 65.359 59.959 55.290 51.208 47.605 44.397 41.519 38.918 36.553 34.387 32.389 30.532 28.779 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 71.707 65.384 59.982 55.312 51.229 47.625 44.417 41.539 38.938 36.573 34.408 32.413 30.559 28.817 27.122 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 71.728 65.403 60.000 55.329 51.245 47.641 44.433 41.554 38.954 36.589 34.425 32.431 30.580 28.844 27.176 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 71.757 65.431 60.026 55.353 51.269 47.664 44.455 41.576 38.976 36.611 34.448 32.456 30.609 28.881 27.235 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 71.786 65.458 60.051 55.377 51.292 47.686 44.477 41.598 38.998 36.634 34.471 32.481 30.637 28.914 27.283 23.884 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 71.815 65.485 60.077 55.401 51.315 47.709 44.499 41.620 39.019 36.655 34.494 32.505 30.663 28.946 27.325 24.243 23.538 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 71.844 65.511 60.102 55.425 51.338 47.731 44.520 41.641 39.041 36.677 34.516 32.528 30.689 28.976 27.363 24.362 23.751 23.108 22.413 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 71.873 65.538 60.127 55.449 51.361 47.753 44.542 41.662 39.062 36.698 34.538 32.551 30.714 29.004 27.399 24.437 23.857 23.269 22.664 22.034 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 71.901 65.564 60.151 55.472 51.383 47.775 44.563 41.683 39.083 36.719 34.559 32.574 30.738 29.031 27.432 24.495 23.930 23.366 22.798 22.222 21.634 21.033 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 71.929 65.590 60.176 55.496 51.405 47.796 44.584 41.704 39.103 36.740 34.581 32.596 30.762 29.058 27.463 24.544 23.988 23.437 22.889 22.340 21.787 21.229 20.665 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 71.957 65.616 60.200 55.519 51.428 47.818 44.605 41.725 39.124 36.761 34.602 32.618 30.785 29.083 27.492 24.587 24.037 23.495 22.958 22.424 21.892 21.360 20.826 20.291 19.757 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 71.984 65.642 60.225 55.542 51.450 47.839 44.626 41.745 39.144 36.781 34.623 32.640 30.808 29.108 27.520 24.625 24.080 23.544 23.014 22.491 21.972 21.456 20.942 20.429 19.918 19.409 18.905 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 72.011 65.667 60.249 55.565 51.472 47.860 44.647 41.765 39.164 36.802 34.643 32.661 30.830 29.132 27.547 24.661 24.119 23.587 23.063 22.547 22.037 21.532 21.031 20.533 20.039 19.547 19.060 18.578 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 72.038 65.693 60.272 55.587 51.493 47.881 44.667 41.785 39.184 36.822 34.663 32.682 30.852 29.155 27.573 24.694 24.155 23.626 23.107 22.596 22.093 21.595 21.104 20.617 20.134 19.656 19.182 18.714 18.251 17.795 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 72.065 65.718 60.296 55.610 51.515 47.902 44.687 41.805 39.204 36.841 34.684 32.702 30.874 29.178 27.598 24.725 24.188 23.663 23.147 22.640 22.141 21.650 21.165 20.686 20.213 19.745 19.281 18.823 18.371 17.925 17.486 99999.999 99999.999 99999.999 99999.999 99999.999 72.092 65.743 60.320 55.632 51.536 47.923 44.708 41.825 39.224 36.861 34.703 32.722 30.895 29.200 27.622 24.755 24.220 23.697 23.183 22.680 22.185 21.698 21.219 20.746 20.279 19.819 19.364 18.915 18.471 18.034 17.603 17.179 16.763 99999.999 99999.999 99999.999 72.118 65.768 60.343 55.655 51.558 47.943 44.728 41.845 39.243 36.881 34.723 32.742 30.915 29.222 27.645 24.783 24.250 23.729 23.218 22.717 22.225 21.742 21.266 20.799 20.337 19.883 19.435 18.992 18.556 18.126 17.702 17.285 16.875 16.472 99999.999 99999.999 72.144 65.792 60.366 55.677 51.579 47.964 44.748 41.864 39.263 36.900 34.743 32.762 30.936 29.243 27.668 24.810 24.279 23.759 23.250 22.751 22.262 21.782 21.310 20.846 20.389 19.939 19.496 19.060 18.629 18.205 17.787 17.376 16.971 16.574 16.184 15.801 72.170 65.817 60.389 55.699 51.600 47.984 44.767 41.884 39.282 36.919 34.762 32.782 30.956 29.264 27.690 24.837 24.306 23.788 23.280 22.784 22.297 21.819 21.350 20.889 20.436 19.990 19.551 19.119 18.694 18.274 17.862 17.456 17.056 16.663 16.277 15.898 72.420 66.053 60.613 55.912 51.804 48.181 44.959 42.071 39.467 37.103 34.946 32.968 31.145 29.459 27.893 25.065 24.541 24.031 23.533 23.046 22.570 22.105 21.650 21.204 20.768 20.341 19.922 19.512 19.109 18.714 18.326 17.945 17.572 17.205 16.844 16.490 72.654 66.276 60.825 56.114 51.998 48.368 45.140 42.249 39.641 37.275 35.117 33.139 31.318 29.634 28.071 25.255 24.735 24.228 23.734 23.251 22.780 22.320 21.870 21.430 21.000 20.579 20.167 19.764 19.369 18.982 18.602 18.230 17.865 17.508 17.157 16.812 72.875 66.488 61.027 56.307 52.183 48.547 45.313 42.417 39.806 37.438 35.278 33.299 31.478 29.796 28.235 25.425 24.907 24.401 23.909 23.429 22.960 22.502 22.055 21.618 21.191 20.773 20.365 19.965 19.574 19.190 18.815 18.447 18.087 17.733 17.387 17.047 73.086 66.691 61.221 56.492 52.361 48.718 45.479 42.579 39.964 37.593 35.431 33.451 31.630 29.947 28.387 25.580 25.063 24.559 24.067 23.588 23.121 22.664 22.219 21.784 21.358 20.943 20.536 20.138 19.749 19.368 18.995 18.630 18.272 17.921 17.577 17.240 73.287 66.887 61.408 56.671 52.532 48.883 45.639 42.734 40.116 37.742 35.578 33.596 31.773 30.090 28.530 25.724 25.208 24.704 24.214 23.735 23.269 22.813 22.368 21.934 21.510 21.095 20.690 20.294 19.906 19.526 19.155 18.791 18.434 18.085 17.743 17.407 73.481 67.075 61.589 56.844 52.698 49.043 45.794 42.885 40.262 37.885 35.719 33.735 31.911 30.226 28.666 25.861 25.344 24.841 24.351 23.873 23.406 22.951 22.507 22.074 21.650 21.236 20.832 20.436 20.049 19.670 19.300 18.937 18.581 18.233 17.892 17.558 73.668 67.257 61.764 57.011 52.859 49.198 45.944 43.030 40.404 38.023 35.854 33.869 32.043 30.357 28.795 25.990 25.473 24.970 24.480 24.002 23.536 23.081 22.638 22.204 21.781 21.368 20.964 20.568 20.182 19.804 19.434 19.072 18.717 18.369 18.029 17.695 99999.999 67.434 61.934 57.174 53.016 49.349 46.090 43.171 40.541 38.158 35.986 33.998 32.170 30.483 28.920 26.113 25.597 25.093 24.603 24.125 23.659 23.205 22.761 22.328 21.905 21.492 21.088 20.693 20.307 19.929 19.559 19.197 18.843 18.496 18.156 17.823 OCN- OCN- P-T:All Charge =-1. Radius(Å) = 1.81 Alk. = 0.000 Ref: Shock07 4 -1.000 1 -2.000 2 1.000 5 1.000 32 18.261 16.578 15.137 13.886 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.261 16.578 15.137 13.886 12.787 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.262 16.579 15.138 13.887 12.787 11.811 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.263 16.579 15.138 13.887 12.788 11.812 10.937 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.264 16.581 15.140 13.888 12.789 11.813 10.938 10.147 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.267 16.583 15.142 13.890 12.791 11.815 10.940 10.149 9.429 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.271 16.586 15.145 13.893 12.794 11.817 10.942 10.152 9.432 8.771 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.276 16.591 15.149 13.898 12.798 11.821 10.946 10.156 9.436 8.775 8.164 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.284 16.598 15.155 13.903 12.803 11.827 10.952 10.161 9.441 8.781 8.171 7.601 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.294 16.607 15.164 13.911 12.811 11.834 10.959 10.168 9.449 8.789 8.179 7.610 7.073 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.307 16.618 15.174 13.921 12.820 11.843 10.968 10.178 9.458 8.799 8.189 7.621 7.087 6.577 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.324 16.633 15.188 13.934 12.832 11.855 10.980 10.189 9.470 8.811 8.202 7.636 7.103 6.597 6.104 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.337 16.644 15.198 13.943 12.842 11.864 10.989 10.199 9.480 8.821 8.213 7.647 7.116 6.612 6.122 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.355 16.660 15.213 13.957 12.855 11.877 11.002 10.212 9.493 8.834 8.227 7.662 7.133 6.632 6.148 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.373 16.676 15.227 13.971 12.868 11.890 11.015 10.225 9.506 8.848 8.241 7.678 7.150 6.652 6.173 5.360 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.391 16.692 15.242 13.985 12.882 11.903 11.028 10.237 9.519 8.861 8.255 7.692 7.167 6.671 6.196 5.371 5.211 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.409 16.707 15.256 13.998 12.895 11.916 11.040 10.250 9.532 8.874 8.269 7.707 7.183 6.690 6.219 5.389 5.230 5.071 4.906 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.426 16.723 15.270 14.012 12.907 11.928 11.052 10.262 9.544 8.887 8.282 7.721 7.198 6.707 6.240 5.409 5.250 5.092 4.936 4.777 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.443 16.738 15.284 14.025 12.920 11.941 11.065 10.274 9.557 8.900 8.295 7.735 7.214 6.724 6.260 5.429 5.270 5.114 4.959 4.806 4.651 4.492 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.459 16.752 15.298 14.038 12.933 11.953 11.077 10.287 9.569 8.912 8.308 7.749 7.228 6.740 6.279 5.448 5.290 5.134 4.981 4.830 4.680 4.529 4.377 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.476 16.767 15.311 14.051 12.945 11.965 11.089 10.299 9.581 8.925 8.321 7.762 7.243 6.756 6.297 5.467 5.309 5.154 5.002 4.852 4.704 4.557 4.411 4.263 4.114 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.492 16.782 15.325 14.064 12.958 11.977 11.101 10.311 9.593 8.937 8.334 7.776 7.257 6.772 6.315 5.485 5.328 5.174 5.022 4.873 4.727 4.582 4.438 4.295 4.152 4.009 3.866 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.508 16.796 15.338 14.076 12.970 11.989 11.113 10.322 9.605 8.949 8.346 7.789 7.270 6.786 6.331 5.502 5.346 5.192 5.042 4.894 4.748 4.605 4.463 4.322 4.183 4.045 3.906 3.769 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.523 16.810 15.351 14.089 12.982 12.001 11.124 10.334 9.616 8.961 8.358 7.801 7.284 6.801 6.347 5.519 5.363 5.211 5.061 4.913 4.769 4.626 4.486 4.347 4.210 4.074 3.939 3.806 3.673 3.541 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.539 16.824 15.364 14.101 12.994 12.013 11.136 10.345 9.628 8.973 8.370 7.814 7.297 6.815 6.362 5.535 5.380 5.228 5.079 4.932 4.788 4.647 4.507 4.370 4.234 4.100 3.968 3.837 3.707 3.579 3.452 99999.999 99999.999 99999.999 99999.999 99999.999 18.554 16.838 15.377 14.113 13.006 12.024 11.147 10.357 9.640 8.984 8.382 7.826 7.310 6.828 6.377 5.551 5.397 5.245 5.097 4.951 4.807 4.666 4.528 4.391 4.257 4.125 3.994 3.865 3.737 3.611 3.487 3.364 3.243 99999.999 99999.999 99999.999 18.569 16.851 15.390 14.125 13.017 12.036 11.159 10.368 9.651 8.996 8.394 7.838 7.322 6.841 6.391 5.567 5.413 5.262 5.114 4.968 4.826 4.685 4.548 4.412 4.279 4.147 4.018 3.890 3.764 3.640 3.517 3.396 3.277 3.160 99999.999 99999.999 18.583 16.865 15.403 14.138 13.029 12.047 11.170 10.379 9.662 9.007 8.406 7.850 7.335 6.854 6.405 5.582 5.429 5.278 5.130 4.986 4.843 4.704 4.567 4.432 4.299 4.169 4.040 3.914 3.789 3.666 3.545 3.425 3.308 3.192 3.079 2.967 18.598 16.878 15.415 14.149 13.040 12.058 11.181 10.390 9.673 9.019 8.417 7.862 7.347 6.867 6.418 5.597 5.444 5.294 5.147 5.002 4.861 4.722 4.585 4.451 4.319 4.189 4.062 3.936 3.812 3.690 3.570 3.452 3.336 3.221 3.109 2.998 18.733 17.003 15.533 14.263 13.150 12.166 11.287 10.496 9.779 9.125 8.526 7.973 7.462 6.986 6.541 5.733 5.582 5.435 5.291 5.150 5.012 4.877 4.745 4.615 4.487 4.362 4.240 4.119 4.001 3.885 3.770 3.658 3.548 3.439 3.333 3.228 18.851 17.116 15.641 14.367 13.251 12.265 11.385 10.593 9.876 9.223 8.625 8.074 7.564 7.091 6.650 5.849 5.700 5.555 5.413 5.274 5.138 5.006 4.875 4.748 4.623 4.501 4.381 4.263 4.147 4.034 3.923 3.813 3.706 3.600 3.497 3.395 18.957 17.218 15.740 14.463 13.345 12.357 11.475 10.683 9.966 9.314 8.716 8.166 7.658 7.187 6.748 5.952 5.805 5.661 5.520 5.383 5.249 5.117 4.989 4.863 4.740 4.619 4.501 4.385 4.271 4.159 4.050 3.943 3.837 3.734 3.632 3.532 19.051 17.312 15.831 14.552 13.432 12.443 11.561 10.768 10.051 9.398 8.801 8.252 7.745 7.275 6.838 6.046 5.900 5.757 5.617 5.481 5.347 5.217 5.090 4.965 4.843 4.723 4.606 4.492 4.379 4.269 4.161 4.055 3.951 3.849 3.749 3.650 19.136 17.398 15.916 14.635 13.515 12.524 11.641 10.847 10.130 9.477 8.880 8.332 7.826 7.357 6.921 6.132 5.986 5.844 5.705 5.570 5.437 5.308 5.181 5.057 4.936 4.818 4.702 4.588 4.477 4.367 4.260 4.155 4.052 3.951 3.852 3.755 19.213 17.477 15.996 14.714 13.592 12.600 11.716 10.922 10.204 9.552 8.955 8.407 7.902 7.433 6.998 6.212 6.067 5.925 5.787 5.652 5.520 5.391 5.265 5.142 5.022 4.904 4.789 4.676 4.565 4.457 4.350 4.246 4.144 4.044 3.946 3.849 19.283 17.551 16.070 14.787 13.665 12.672 11.788 10.993 10.275 9.622 9.026 8.478 7.973 7.505 7.071 6.287 6.142 6.001 5.863 5.728 5.597 5.469 5.343 5.221 5.101 4.984 4.869 4.757 4.647 4.539 4.433 4.330 4.228 4.128 4.031 3.935 99999.999 17.619 16.140 14.857 13.734 12.741 11.856 11.061 10.342 9.689 9.093 8.545 8.041 7.573 7.140 6.357 6.212 6.071 5.934 5.800 5.669 5.541 5.416 5.294 5.175 5.058 4.943 4.832 4.722 4.615 4.510 4.407 4.306 4.207 4.109 4.014 SCN- SCN- P-T:All Charge =-1. Radius(Å) = 1.81 Alk. = 0.000 Ref: Shock07 4 -3.000 2 1.000 5 1.000 32 1.000 6 7.118 6.237 5.405 4.620 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.118 6.237 5.405 4.620 3.875 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.119 6.238 5.406 4.620 3.875 3.163 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.120 6.239 5.407 4.621 3.876 3.164 2.478 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.123 6.241 5.408 4.623 3.878 3.166 2.480 1.812 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.126 6.244 5.411 4.626 3.881 3.169 2.483 1.815 1.160 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.132 6.249 5.416 4.630 3.885 3.173 2.487 1.821 1.165 0.513 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.140 6.255 5.422 4.636 3.891 3.180 2.494 1.828 1.174 0.522 -0.139 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.151 6.265 5.430 4.644 3.899 3.188 2.503 1.838 1.185 0.536 -0.122 -0.809 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.166 6.277 5.442 4.655 3.910 3.200 2.516 1.851 1.200 0.554 -0.100 -0.780 -1.512 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.185 6.293 5.456 4.669 3.925 3.214 2.531 1.869 1.220 0.577 -0.072 -0.743 -1.459 -2.276 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.209 6.313 5.475 4.688 3.943 3.233 2.552 1.891 1.245 0.605 -0.037 -0.697 -1.395 -2.174 -3.182 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.228 6.329 5.489 4.702 3.957 3.248 2.567 1.908 1.264 0.627 -0.011 -0.663 -1.348 -2.103 -3.041 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.254 6.351 5.510 4.721 3.977 3.268 2.589 1.932 1.290 0.658 0.026 -0.616 -1.285 -2.009 -2.876 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.279 6.373 5.530 4.741 3.996 3.289 2.610 1.955 1.316 0.688 0.062 -0.571 -1.225 -1.923 -2.735 -4.687 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.304 6.394 5.550 4.760 4.016 3.309 2.631 1.978 1.342 0.717 0.096 -0.529 -1.169 -1.845 -2.611 -4.030 -4.593 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.329 6.415 5.569 4.779 4.035 3.328 2.652 2.000 1.367 0.745 0.129 -0.488 -1.116 -1.773 -2.500 -3.809 -4.194 -4.676 -5.340 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.353 6.436 5.588 4.798 4.054 3.348 2.673 2.022 1.391 0.773 0.161 -0.449 -1.067 -1.705 -2.400 -3.659 -3.988 -4.359 -4.795 -5.337 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.376 6.456 5.607 4.816 4.072 3.367 2.693 2.044 1.415 0.799 0.193 -0.411 -1.020 -1.643 -2.309 -3.539 -3.840 -4.164 -4.521 -4.927 -5.402 -5.962 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.399 6.476 5.626 4.834 4.090 3.385 2.713 2.065 1.438 0.826 0.223 -0.375 -0.975 -1.585 -2.227 -3.438 -3.720 -4.017 -4.334 -4.679 -5.062 -5.492 -5.979 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.422 6.496 5.644 4.852 4.108 3.404 2.732 2.086 1.461 0.851 0.252 -0.341 -0.933 -1.531 -2.153 -3.348 -3.616 -3.896 -4.189 -4.500 -4.834 -5.197 -5.595 -6.031 -6.505 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.444 6.515 5.662 4.870 4.126 3.422 2.751 2.107 1.484 0.877 0.281 -0.307 -0.893 -1.481 -2.085 -3.266 -3.525 -3.791 -4.068 -4.357 -4.662 -4.985 -5.331 -5.703 -6.101 -6.526 -6.973 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.466 6.534 5.680 4.887 4.143 3.440 2.770 2.127 1.506 0.901 0.309 -0.275 -0.854 -1.434 -2.024 -3.192 -3.442 -3.699 -3.963 -4.236 -4.520 -4.818 -5.131 -5.462 -5.812 -6.182 -6.569 -6.971 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.487 6.553 5.698 4.904 4.161 3.458 2.789 2.147 1.528 0.925 0.336 -0.244 -0.818 -1.390 -1.968 -3.123 -3.366 -3.614 -3.869 -4.130 -4.400 -4.679 -4.970 -5.273 -5.591 -5.922 -6.267 -6.624 -6.991 -7.364 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.508 6.571 5.715 4.921 4.178 3.476 2.807 2.167 1.549 0.949 0.362 -0.214 -0.783 -1.349 -1.916 -3.058 -3.296 -3.537 -3.783 -4.035 -4.293 -4.559 -4.833 -5.117 -5.411 -5.715 -6.030 -6.355 -6.688 -7.026 -7.368 99999.999 99999.999 99999.999 99999.999 99999.999 7.529 6.589 5.732 4.938 4.195 3.493 2.826 2.187 1.570 0.972 0.388 -0.185 -0.750 -1.310 -1.869 -2.997 -3.230 -3.465 -3.705 -3.949 -4.198 -4.453 -4.714 -4.983 -5.259 -5.544 -5.837 -6.137 -6.444 -6.756 -7.071 -7.388 -7.702 99999.999 99999.999 99999.999 7.549 6.607 5.749 4.955 4.211 3.510 2.844 2.206 1.591 0.995 0.413 -0.156 -0.717 -1.272 -1.825 -2.940 -3.168 -3.398 -3.632 -3.869 -4.110 -4.357 -4.608 -4.865 -5.128 -5.397 -5.673 -5.955 -6.242 -6.533 -6.827 -7.123 -7.418 -7.710 99999.999 99999.999 7.568 6.625 5.766 4.971 4.228 3.527 2.861 2.224 1.611 1.017 0.438 -0.129 -0.686 -1.237 -1.784 -2.885 -3.109 -3.335 -3.563 -3.795 -4.030 -4.269 -4.511 -4.759 -5.011 -5.269 -5.531 -5.798 -6.069 -6.344 -6.622 -6.901 -7.179 -7.456 -7.730 -7.999 7.588 6.642 5.782 4.987 4.244 3.544 2.879 2.243 1.631 1.039 0.462 -0.102 -0.656 -1.203 -1.745 -2.833 -3.053 -3.275 -3.499 -3.726 -3.955 -4.187 -4.423 -4.663 -4.906 -5.153 -5.405 -5.660 -5.919 -6.181 -6.444 -6.710 -6.975 -7.239 -7.500 -7.758 7.762 6.802 5.935 5.138 4.396 3.700 3.042 2.416 1.817 1.240 0.683 0.141 -0.386 -0.903 -1.409 -2.403 -2.600 -2.796 -2.992 -3.188 -3.385 -3.581 -3.778 -3.975 -4.173 -4.371 -4.570 -4.769 -4.968 -5.168 -5.368 -5.569 -5.769 -5.969 -6.169 -6.368 7.906 6.939 6.070 5.273 4.532 3.840 3.187 2.569 1.980 1.415 0.872 0.347 -0.162 -0.657 -1.140 -2.076 -2.259 -2.441 -2.623 -2.803 -2.983 -3.162 -3.341 -3.519 -3.697 -3.874 -4.051 -4.227 -4.403 -4.579 -4.755 -4.930 -5.105 -5.279 -5.453 -5.627 8.027 7.059 6.190 5.393 4.656 3.967 3.319 2.707 2.125 1.570 1.038 0.526 0.032 -0.447 -0.912 -1.808 -1.982 -2.155 -2.326 -2.497 -2.666 -2.834 -3.001 -3.167 -3.333 -3.497 -3.661 -3.824 -3.986 -4.148 -4.309 -4.470 -4.630 -4.789 -4.948 -5.106 8.127 7.164 6.297 5.502 4.767 4.082 3.439 2.832 2.257 1.710 1.187 0.686 0.203 -0.264 -0.715 -1.579 -1.747 -1.913 -2.077 -2.240 -2.401 -2.562 -2.721 -2.878 -3.035 -3.191 -3.346 -3.500 -3.652 -3.805 -3.956 -4.106 -4.256 -4.405 -4.554 -4.702 8.212 7.256 6.393 5.601 4.869 4.187 3.548 2.947 2.378 1.837 1.322 0.829 0.355 -0.101 -0.541 -1.380 -1.542 -1.703 -1.861 -2.018 -2.174 -2.328 -2.481 -2.633 -2.783 -2.932 -3.080 -3.227 -3.373 -3.518 -3.662 -3.805 -3.948 -4.089 -4.230 -4.370 8.282 7.337 6.479 5.691 4.963 4.284 3.650 3.052 2.488 1.953 1.444 0.959 0.493 0.046 -0.385 -1.204 -1.361 -1.517 -1.671 -1.824 -1.975 -2.124 -2.272 -2.419 -2.564 -2.708 -2.851 -2.992 -3.133 -3.272 -3.411 -3.548 -3.685 -3.821 -3.956 -4.090 8.341 7.408 6.556 5.773 5.048 4.374 3.743 3.150 2.590 2.061 1.557 1.078 0.619 0.180 -0.243 -1.045 -1.199 -1.351 -1.502 -1.650 -1.797 -1.943 -2.087 -2.229 -2.370 -2.510 -2.649 -2.786 -2.922 -3.057 -3.191 -3.324 -3.456 -3.588 -3.718 -3.848 99999.999 7.471 6.626 5.848 5.127 4.457 3.829 3.240 2.685 2.160 1.662 1.187 0.735 0.302 -0.114 -0.901 -1.052 -1.201 -1.349 -1.494 -1.638 -1.780 -1.920 -2.060 -2.197 -2.333 -2.468 -2.602 -2.735 -2.866 -2.997 -3.126 -3.255 -3.382 -3.509 -3.635 CaCO3,aq CaCO3(0) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 2.000 Ref: Shock07 3 -1.000 1 1.000 9 1.000 5 7.505 7.002 6.596 6.260 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.505 7.002 6.596 6.260 5.975 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.504 7.001 6.596 6.260 5.974 5.723 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.503 7.000 6.595 6.259 5.974 5.722 5.492 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.502 6.999 6.593 6.258 5.972 5.721 5.492 5.273 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.500 6.996 6.591 6.256 5.970 5.720 5.491 5.273 5.057 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.497 6.992 6.587 6.252 5.968 5.717 5.489 5.272 5.057 4.833 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.492 6.987 6.582 6.247 5.963 5.714 5.486 5.271 5.057 4.835 4.589 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.485 6.980 6.575 6.241 5.958 5.709 5.483 5.269 5.057 4.838 4.595 4.309 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.476 6.970 6.565 6.232 5.950 5.703 5.478 5.266 5.057 4.841 4.604 4.326 3.978 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.465 6.956 6.552 6.220 5.940 5.694 5.472 5.263 5.057 4.845 4.614 4.347 4.017 3.577 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.449 6.939 6.535 6.205 5.926 5.683 5.464 5.258 5.056 4.850 4.627 4.372 4.063 3.659 3.035 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.437 6.926 6.523 6.193 5.916 5.675 5.457 5.253 5.055 4.853 4.636 4.390 4.096 3.717 3.139 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.420 6.906 6.504 6.176 5.901 5.662 5.447 5.247 5.053 4.856 4.647 4.414 4.139 3.793 3.279 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.402 6.887 6.485 6.159 5.885 5.649 5.437 5.241 5.050 4.859 4.657 4.435 4.179 3.862 3.404 3.229 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.384 6.867 6.466 6.141 5.870 5.636 5.427 5.234 5.047 4.861 4.666 4.455 4.214 3.924 3.517 3.303 3.159 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.366 6.847 6.447 6.124 5.855 5.623 5.417 5.226 5.044 4.862 4.674 4.472 4.246 3.979 3.618 3.357 3.238 3.086 2.811 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.348 6.828 6.428 6.106 5.839 5.610 5.406 5.219 5.040 4.863 4.681 4.487 4.275 4.029 3.707 3.416 3.304 3.179 3.024 2.798 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.330 6.808 6.408 6.088 5.823 5.596 5.395 5.211 5.036 4.863 4.686 4.501 4.300 4.073 3.785 3.473 3.366 3.252 3.124 2.971 2.769 2.487 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.311 6.787 6.389 6.071 5.807 5.582 5.384 5.203 5.031 4.862 4.691 4.513 4.323 4.112 3.854 3.525 3.424 3.318 3.203 3.075 2.924 2.739 2.502 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.292 6.767 6.370 6.053 5.791 5.569 5.373 5.194 5.026 4.861 4.695 4.524 4.343 4.146 3.914 3.573 3.478 3.378 3.272 3.156 3.029 2.883 2.711 2.504 2.258 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.273 6.747 6.350 6.035 5.775 5.555 5.361 5.186 5.020 4.859 4.698 4.533 4.361 4.176 3.965 3.618 3.528 3.433 3.334 3.228 3.113 2.987 2.847 2.686 2.502 2.292 2.056 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.254 6.727 6.330 6.017 5.759 5.541 5.350 5.177 5.015 4.857 4.701 4.541 4.376 4.202 4.008 3.659 3.574 3.484 3.390 3.291 3.186 3.073 2.950 2.815 2.665 2.499 2.316 2.116 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.235 6.706 6.311 5.998 5.743 5.526 5.338 5.168 5.009 4.855 4.703 4.548 4.390 4.224 4.045 3.697 3.616 3.531 3.442 3.349 3.251 3.147 3.036 2.917 2.788 2.648 2.497 2.334 2.162 1.983 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.216 6.685 6.291 5.980 5.726 5.512 5.326 5.158 5.002 4.852 4.704 4.554 4.401 4.243 4.076 3.733 3.655 3.575 3.491 3.403 3.311 3.214 3.111 3.003 2.888 2.765 2.634 2.496 2.351 2.200 2.046 99999.999 99999.999 99999.999 99999.999 99999.999 7.196 6.665 6.271 5.962 5.710 5.498 5.314 5.149 4.996 4.849 4.704 4.559 4.412 4.260 4.101 3.766 3.692 3.615 3.535 3.452 3.365 3.274 3.179 3.078 2.973 2.862 2.746 2.624 2.497 2.366 2.233 2.099 1.967 99999.999 99999.999 99999.999 7.176 6.644 6.251 5.943 5.693 5.483 5.302 5.139 4.989 4.845 4.704 4.563 4.420 4.274 4.123 3.798 3.727 3.653 3.577 3.498 3.415 3.330 3.240 3.146 3.049 2.947 2.841 2.730 2.617 2.500 2.381 2.263 2.145 2.031 99999.999 99999.999 7.157 6.623 6.231 5.925 5.676 5.469 5.289 5.129 4.982 4.841 4.703 4.566 4.428 4.286 4.141 3.827 3.759 3.689 3.616 3.541 3.462 3.381 3.296 3.208 3.117 3.022 2.924 2.822 2.718 2.612 2.504 2.397 2.290 2.186 2.086 1.992 7.137 6.602 6.211 5.906 5.660 5.454 5.277 5.119 4.974 4.837 4.702 4.569 4.434 4.298 4.157 3.854 3.789 3.722 3.652 3.581 3.506 3.429 3.348 3.265 3.179 3.090 2.998 2.904 2.807 2.709 2.610 2.510 2.412 2.316 2.223 2.135 6.929 6.388 6.006 5.717 5.488 5.301 5.145 5.010 4.890 4.779 4.674 4.572 4.472 4.371 4.270 4.059 4.014 3.969 3.923 3.875 3.827 3.777 3.726 3.673 3.619 3.563 3.507 3.449 3.389 3.329 3.268 3.207 3.144 3.082 3.020 2.958 6.711 6.166 5.796 5.522 5.310 5.142 5.004 4.889 4.789 4.701 4.620 4.544 4.470 4.398 4.326 4.179 4.149 4.118 4.087 4.055 4.022 3.989 3.954 3.919 3.883 3.846 3.809 3.770 3.730 3.689 3.648 3.605 3.562 3.518 3.474 3.428 6.483 5.938 5.581 5.323 5.127 4.976 4.856 4.758 4.678 4.609 4.549 4.494 4.443 4.393 4.345 4.249 4.230 4.210 4.190 4.169 4.148 4.126 4.104 4.082 4.058 4.034 4.009 3.984 3.958 3.931 3.903 3.874 3.845 3.815 3.784 3.752 6.248 5.706 5.362 5.119 4.941 4.806 4.702 4.621 4.558 4.507 4.464 4.428 4.396 4.367 4.339 4.285 4.274 4.263 4.252 4.240 4.229 4.216 4.204 4.190 4.177 4.163 4.148 4.133 4.117 4.100 4.083 4.065 4.046 4.026 4.006 3.985 6.008 5.470 5.139 4.913 4.750 4.632 4.544 4.479 4.431 4.396 4.370 4.351 4.336 4.324 4.314 4.296 4.293 4.289 4.285 4.281 4.277 4.272 4.267 4.262 4.256 4.250 4.244 4.236 4.229 4.220 4.211 4.202 4.192 4.181 4.169 4.157 5.764 5.231 4.914 4.703 4.557 4.454 4.382 4.332 4.299 4.279 4.268 4.264 4.264 4.268 4.274 4.288 4.291 4.294 4.297 4.299 4.301 4.303 4.305 4.306 4.307 4.308 4.308 4.307 4.306 4.305 4.303 4.300 4.297 4.293 4.288 4.283 5.515 4.990 4.686 4.492 4.362 4.275 4.217 4.182 4.163 4.156 4.159 4.169 4.184 4.202 4.222 4.265 4.274 4.282 4.290 4.299 4.307 4.314 4.322 4.329 4.335 4.342 4.348 4.353 4.358 4.362 4.366 4.369 4.372 4.374 4.375 4.376 99999.999 4.746 4.457 4.278 4.164 4.092 4.050 4.029 4.023 4.030 4.046 4.069 4.096 4.128 4.161 4.230 4.243 4.257 4.271 4.284 4.297 4.310 4.322 4.334 4.346 4.357 4.368 4.379 4.389 4.398 4.407 4.415 4.423 4.430 4.436 4.442 Ca(HCO3)+ Ca(HCO3)(+) P-T:All Charge = 1. Radius(Å) = 2.31 Alk. = 1.000 Ref: Shock07 2 1.000 5 1.000 9 -1.094 -1.047 -1.112 -1.242 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.094 -1.047 -1.112 -1.242 -1.413 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.094 -1.047 -1.112 -1.241 -1.413 -1.617 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.093 -1.046 -1.112 -1.241 -1.413 -1.617 -1.848 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.093 -1.046 -1.111 -1.241 -1.412 -1.616 -1.848 -2.104 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.091 -1.045 -1.111 -1.240 -1.412 -1.615 -1.846 -2.102 -2.383 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.089 -1.044 -1.110 -1.239 -1.410 -1.614 -1.844 -2.100 -2.380 -2.689 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.087 -1.042 -1.108 -1.237 -1.408 -1.612 -1.842 -2.096 -2.375 -2.683 -3.027 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.083 -1.039 -1.106 -1.235 -1.406 -1.609 -1.838 -2.092 -2.369 -2.675 -3.016 -3.407 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.078 -1.036 -1.103 -1.232 -1.403 -1.605 -1.833 -2.086 -2.362 -2.664 -3.001 -3.385 -3.840 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.073 -1.032 -1.100 -1.229 -1.399 -1.600 -1.827 -2.078 -2.352 -2.651 -2.982 -3.358 -3.798 -4.341 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.065 -1.027 -1.095 -1.224 -1.394 -1.594 -1.820 -2.068 -2.339 -2.634 -2.960 -3.325 -3.747 -4.259 -4.972 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.060 -1.023 -1.092 -1.221 -1.390 -1.590 -1.814 -2.061 -2.330 -2.622 -2.943 -3.300 -3.709 -4.200 -4.871 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.052 -1.018 -1.088 -1.216 -1.385 -1.583 -1.806 -2.051 -2.317 -2.605 -2.919 -3.267 -3.660 -4.122 -4.737 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.045 -1.014 -1.084 -1.212 -1.380 -1.577 -1.799 -2.042 -2.305 -2.589 -2.898 -3.236 -3.614 -4.051 -4.616 -5.175 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.038 -1.009 -1.080 -1.208 -1.376 -1.572 -1.792 -2.033 -2.293 -2.574 -2.877 -3.207 -3.571 -3.986 -4.507 -5.068 -5.281 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.032 -1.005 -1.076 -1.205 -1.371 -1.567 -1.785 -2.024 -2.282 -2.559 -2.857 -3.179 -3.532 -3.926 -4.409 -5.002 -5.184 -5.399 -5.723 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.026 -1.002 -1.073 -1.201 -1.367 -1.562 -1.779 -2.016 -2.271 -2.545 -2.839 -3.154 -3.495 -3.872 -4.321 -4.935 -5.109 -5.295 -5.510 -5.789 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.020 -0.998 -1.070 -1.198 -1.364 -1.557 -1.773 -2.008 -2.261 -2.532 -2.821 -3.130 -3.461 -3.823 -4.242 -4.873 -5.040 -5.215 -5.403 -5.615 -5.871 -6.196 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.015 -0.995 -1.068 -1.195 -1.360 -1.552 -1.767 -2.000 -2.251 -2.519 -2.804 -3.107 -3.430 -3.778 -4.172 -4.816 -4.977 -5.144 -5.320 -5.508 -5.716 -5.956 -6.240 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.010 -0.992 -1.065 -1.193 -1.357 -1.548 -1.761 -1.993 -2.242 -2.507 -2.788 -3.086 -3.401 -3.738 -4.110 -4.763 -4.918 -5.079 -5.247 -5.422 -5.610 -5.814 -6.041 -6.298 -6.589 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.006 -0.989 -1.063 -1.190 -1.354 -1.544 -1.756 -1.986 -2.233 -2.496 -2.773 -3.066 -3.375 -3.701 -4.055 -4.713 -4.864 -5.020 -5.181 -5.348 -5.523 -5.708 -5.907 -6.123 -6.360 -6.620 -6.901 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.001 -0.987 -1.061 -1.188 -1.351 -1.541 -1.751 -1.980 -2.224 -2.484 -2.759 -3.048 -3.350 -3.668 -4.007 -4.667 -4.814 -4.965 -5.120 -5.281 -5.447 -5.621 -5.803 -5.997 -6.203 -6.424 -6.660 -6.909 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.998 -0.985 -1.059 -1.186 -1.349 -1.537 -1.747 -1.973 -2.216 -2.474 -2.745 -3.030 -3.327 -3.638 -3.965 -4.623 -4.767 -4.914 -5.064 -5.219 -5.379 -5.544 -5.716 -5.895 -6.083 -6.281 -6.488 -6.705 -6.931 -7.162 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.994 -0.983 -1.058 -1.184 -1.346 -1.534 -1.742 -1.968 -2.208 -2.464 -2.732 -3.013 -3.306 -3.610 -3.928 -4.582 -4.722 -4.865 -5.012 -5.162 -5.316 -5.475 -5.639 -5.808 -5.984 -6.166 -6.355 -6.551 -6.753 -6.959 -7.168 99999.999 99999.999 99999.999 99999.999 99999.999 -0.991 -0.981 -1.056 -1.183 -1.344 -1.531 -1.738 -1.962 -2.201 -2.454 -2.720 -2.998 -3.286 -3.585 -3.896 -4.543 -4.680 -4.820 -4.963 -5.109 -5.259 -5.412 -5.570 -5.732 -5.898 -6.070 -6.246 -6.428 -6.613 -6.802 -6.993 -7.184 -7.372 99999.999 99999.999 99999.999 -0.988 -0.980 -1.055 -1.181 -1.342 -1.528 -1.734 -1.956 -2.194 -2.445 -2.708 -2.983 -3.268 -3.563 -3.867 -4.506 -4.641 -4.778 -4.917 -5.060 -5.205 -5.354 -5.506 -5.662 -5.822 -5.985 -6.153 -6.323 -6.497 -6.674 -6.852 -7.029 -7.206 -7.379 99999.999 99999.999 -0.985 -0.979 -1.054 -1.180 -1.340 -1.525 -1.730 -1.951 -2.187 -2.436 -2.697 -2.969 -3.250 -3.541 -3.841 -4.471 -4.603 -4.737 -4.874 -5.013 -5.155 -5.300 -5.447 -5.598 -5.752 -5.909 -6.070 -6.233 -6.398 -6.565 -6.733 -6.901 -7.068 -7.233 -7.393 -7.548 -0.982 -0.978 -1.053 -1.179 -1.339 -1.523 -1.727 -1.946 -2.180 -2.427 -2.686 -2.955 -3.234 -3.521 -3.817 -4.438 -4.567 -4.699 -4.833 -4.969 -5.107 -5.249 -5.392 -5.539 -5.688 -5.840 -5.995 -6.151 -6.310 -6.470 -6.631 -6.791 -6.951 -7.109 -7.263 -7.413 -0.971 -0.978 -1.055 -1.178 -1.332 -1.508 -1.702 -1.910 -2.129 -2.358 -2.597 -2.844 -3.098 -3.358 -3.623 -4.170 -4.282 -4.395 -4.510 -4.625 -4.742 -4.859 -4.978 -5.099 -5.220 -5.342 -5.466 -5.590 -5.716 -5.842 -5.969 -6.096 -6.224 -6.352 -6.479 -6.606 -0.982 -0.996 -1.072 -1.191 -1.339 -1.508 -1.693 -1.890 -2.097 -2.313 -2.536 -2.766 -3.001 -3.240 -3.484 -3.981 -4.082 -4.184 -4.286 -4.389 -4.492 -4.597 -4.701 -4.807 -4.913 -5.021 -5.128 -5.237 -5.346 -5.456 -5.566 -5.677 -5.788 -5.900 -6.012 -6.125 -1.009 -1.027 -1.101 -1.214 -1.356 -1.519 -1.696 -1.884 -2.081 -2.285 -2.495 -2.711 -2.930 -3.154 -3.380 -3.839 -3.932 -4.026 -4.119 -4.213 -4.308 -4.403 -4.498 -4.593 -4.690 -4.786 -4.883 -4.981 -5.079 -5.178 -5.277 -5.376 -5.476 -5.577 -5.677 -5.779 -1.050 -1.069 -1.139 -1.247 -1.383 -1.539 -1.708 -1.888 -2.076 -2.270 -2.470 -2.673 -2.880 -3.090 -3.302 -3.731 -3.817 -3.904 -3.991 -4.078 -4.165 -4.253 -4.341 -4.429 -4.518 -4.607 -4.696 -4.786 -4.875 -4.966 -5.056 -5.147 -5.239 -5.330 -5.423 -5.515 -1.102 -1.120 -1.185 -1.288 -1.417 -1.566 -1.728 -1.901 -2.081 -2.266 -2.456 -2.649 -2.845 -3.043 -3.243 -3.646 -3.727 -3.809 -3.890 -3.972 -4.053 -4.135 -4.218 -4.300 -4.382 -4.465 -4.548 -4.631 -4.715 -4.799 -4.883 -4.967 -5.052 -5.137 -5.222 -5.308 -1.163 -1.178 -1.239 -1.335 -1.458 -1.600 -1.755 -1.920 -2.093 -2.270 -2.451 -2.635 -2.821 -3.009 -3.199 -3.580 -3.657 -3.734 -3.810 -3.887 -3.965 -4.042 -4.119 -4.196 -4.274 -4.352 -4.430 -4.508 -4.586 -4.665 -4.744 -4.823 -4.902 -4.982 -5.061 -5.142 -1.231 -1.242 -1.298 -1.388 -1.504 -1.639 -1.787 -1.946 -2.111 -2.281 -2.454 -2.630 -2.808 -2.987 -3.167 -3.529 -3.602 -3.675 -3.748 -3.821 -3.894 -3.967 -4.040 -4.113 -4.187 -4.260 -4.334 -4.408 -4.482 -4.556 -4.630 -4.705 -4.780 -4.855 -4.931 -5.006 99999.999 -1.311 -1.361 -1.445 -1.554 -1.682 -1.824 -1.976 -2.134 -2.298 -2.464 -2.632 -2.802 -2.973 -3.145 -3.490 -3.560 -3.629 -3.698 -3.768 -3.837 -3.907 -3.976 -4.046 -4.116 -4.186 -4.256 -4.326 -4.397 -4.467 -4.538 -4.609 -4.680 -4.751 -4.823 -4.895 CaCl+ CaCl(+) P-T:All Charge = 1. Radius(Å) = 2.31 Alk. = 0.000 Ref: Shock07 2 1.000 9 1.000 3 0.356 0.292 0.159 -0.014 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.356 0.292 0.159 -0.014 -0.215 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.356 0.293 0.159 -0.014 -0.215 -0.439 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.357 0.293 0.160 -0.014 -0.215 -0.438 -0.682 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.357 0.293 0.160 -0.013 -0.214 -0.438 -0.681 -0.945 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.358 0.294 0.161 -0.012 -0.213 -0.437 -0.680 -0.943 -1.227 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.360 0.295 0.162 -0.011 -0.212 -0.435 -0.678 -0.941 -1.224 -1.534 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.362 0.297 0.163 -0.010 -0.210 -0.433 -0.675 -0.937 -1.220 -1.528 -1.870 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.365 0.299 0.166 -0.007 -0.208 -0.430 -0.671 -0.932 -1.214 -1.519 -1.859 -2.248 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.369 0.302 0.168 -0.004 -0.204 -0.426 -0.666 -0.926 -1.206 -1.509 -1.844 -2.225 -2.677 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.374 0.306 0.172 -0.001 -0.200 -0.421 -0.660 -0.918 -1.195 -1.495 -1.825 -2.198 -2.634 -3.175 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.380 0.311 0.176 0.004 -0.195 -0.414 -0.652 -0.908 -1.182 -1.478 -1.802 -2.164 -2.582 -3.091 -3.807 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.385 0.314 0.179 0.007 -0.191 -0.409 -0.646 -0.900 -1.173 -1.465 -1.784 -2.139 -2.544 -3.031 -3.702 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.391 0.319 0.184 0.012 -0.185 -0.403 -0.638 -0.890 -1.159 -1.448 -1.761 -2.105 -2.494 -2.952 -3.564 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.397 0.324 0.189 0.017 -0.180 -0.396 -0.630 -0.880 -1.146 -1.431 -1.738 -2.073 -2.447 -2.879 -3.441 -4.088 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.403 0.328 0.193 0.022 -0.174 -0.390 -0.622 -0.870 -1.134 -1.415 -1.716 -2.043 -2.403 -2.813 -3.330 -3.917 -4.158 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.409 0.332 0.197 0.026 -0.169 -0.383 -0.614 -0.860 -1.121 -1.399 -1.696 -2.015 -2.363 -2.753 -3.231 -3.834 -4.026 -4.259 -4.613 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.415 0.337 0.201 0.030 -0.164 -0.377 -0.607 -0.851 -1.110 -1.384 -1.676 -1.988 -2.325 -2.698 -3.141 -3.759 -3.938 -4.132 -4.360 -4.658 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.420 0.341 0.205 0.035 -0.159 -0.372 -0.600 -0.842 -1.099 -1.370 -1.658 -1.963 -2.290 -2.647 -3.061 -3.692 -3.861 -4.040 -4.235 -4.457 -4.726 -5.068 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.425 0.344 0.208 0.039 -0.155 -0.366 -0.593 -0.833 -1.088 -1.356 -1.640 -1.939 -2.258 -2.601 -2.990 -3.630 -3.792 -3.961 -4.140 -4.334 -4.550 -4.800 -5.097 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.430 0.348 0.212 0.042 -0.150 -0.361 -0.586 -0.825 -1.077 -1.343 -1.623 -1.917 -2.228 -2.559 -2.926 -3.574 -3.729 -3.891 -4.060 -4.238 -4.430 -4.640 -4.876 -5.142 -5.445 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.434 0.352 0.215 0.046 -0.146 -0.355 -0.579 -0.817 -1.067 -1.330 -1.606 -1.896 -2.200 -2.521 -2.870 -3.521 -3.672 -3.827 -3.988 -4.157 -4.334 -4.523 -4.727 -4.950 -5.194 -5.462 -5.752 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.438 0.355 0.218 0.050 -0.142 -0.350 -0.573 -0.809 -1.057 -1.318 -1.591 -1.876 -2.174 -2.487 -2.821 -3.472 -3.618 -3.768 -3.923 -4.084 -4.252 -4.427 -4.613 -4.811 -5.022 -5.249 -5.492 -5.748 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.442 0.358 0.222 0.053 -0.138 -0.345 -0.567 -0.801 -1.048 -1.306 -1.576 -1.857 -2.150 -2.455 -2.777 -3.426 -3.568 -3.714 -3.864 -4.018 -4.178 -4.345 -4.518 -4.700 -4.891 -5.092 -5.304 -5.527 -5.758 -5.995 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.446 0.361 0.225 0.056 -0.134 -0.340 -0.561 -0.794 -1.038 -1.294 -1.561 -1.839 -2.128 -2.427 -2.739 -3.383 -3.521 -3.663 -3.808 -3.958 -4.112 -4.270 -4.435 -4.605 -4.783 -4.968 -5.160 -5.359 -5.565 -5.776 -5.990 99999.999 99999.999 99999.999 99999.999 99999.999 0.450 0.364 0.227 0.060 -0.130 -0.336 -0.555 -0.787 -1.029 -1.283 -1.548 -1.822 -2.107 -2.400 -2.705 -3.342 -3.477 -3.615 -3.757 -3.902 -4.050 -4.203 -4.360 -4.523 -4.690 -4.863 -5.042 -5.225 -5.414 -5.606 -5.800 -5.995 -6.188 99999.999 99999.999 99999.999 0.454 0.367 0.230 0.063 -0.126 -0.331 -0.550 -0.780 -1.021 -1.272 -1.534 -1.806 -2.087 -2.376 -2.675 -3.303 -3.435 -3.570 -3.708 -3.849 -3.993 -4.141 -4.293 -4.448 -4.608 -4.772 -4.940 -5.113 -5.288 -5.467 -5.647 -5.828 -6.007 -6.184 99999.999 99999.999 0.457 0.369 0.233 0.066 -0.123 -0.327 -0.544 -0.773 -1.012 -1.262 -1.521 -1.790 -2.068 -2.353 -2.648 -3.266 -3.396 -3.528 -3.662 -3.800 -3.940 -4.083 -4.230 -4.380 -4.534 -4.691 -4.851 -5.015 -5.181 -5.349 -5.519 -5.689 -5.858 -6.025 -6.188 -6.346 0.460 0.372 0.235 0.069 -0.119 -0.323 -0.539 -0.766 -1.004 -1.252 -1.509 -1.775 -2.050 -2.332 -2.622 -3.231 -3.358 -3.487 -3.619 -3.753 -3.890 -4.029 -4.172 -4.317 -4.465 -4.617 -4.771 -4.927 -5.086 -5.247 -5.409 -5.570 -5.731 -5.891 -6.047 -6.198 0.482 0.390 0.255 0.092 -0.090 -0.286 -0.493 -0.709 -0.933 -1.164 -1.402 -1.646 -1.896 -2.151 -2.411 -2.945 -3.054 -3.164 -3.276 -3.388 -3.502 -3.617 -3.733 -3.851 -3.969 -4.089 -4.210 -4.332 -4.455 -4.579 -4.704 -4.829 -4.954 -5.079 -5.204 -5.329 0.490 0.399 0.266 0.107 -0.070 -0.259 -0.459 -0.665 -0.878 -1.096 -1.319 -1.547 -1.778 -2.013 -2.252 -2.736 -2.834 -2.933 -3.033 -3.133 -3.233 -3.335 -3.436 -3.539 -3.642 -3.746 -3.851 -3.956 -4.062 -4.169 -4.276 -4.384 -4.493 -4.601 -4.711 -4.820 0.486 0.398 0.270 0.115 -0.056 -0.240 -0.432 -0.631 -0.834 -1.042 -1.253 -1.468 -1.685 -1.905 -2.126 -2.574 -2.664 -2.755 -2.846 -2.937 -3.028 -3.120 -3.213 -3.305 -3.398 -3.492 -3.586 -3.680 -3.775 -3.871 -3.967 -4.063 -4.160 -4.257 -4.354 -4.452 0.474 0.392 0.268 0.118 -0.048 -0.226 -0.412 -0.604 -0.800 -0.999 -1.200 -1.404 -1.609 -1.816 -2.024 -2.443 -2.527 -2.611 -2.696 -2.780 -2.865 -2.950 -3.035 -3.120 -3.206 -3.292 -3.378 -3.465 -3.551 -3.639 -3.726 -3.814 -3.902 -3.991 -4.080 -4.169 0.454 0.379 0.261 0.117 -0.045 -0.218 -0.398 -0.584 -0.773 -0.964 -1.157 -1.352 -1.547 -1.743 -1.940 -2.335 -2.414 -2.493 -2.572 -2.651 -2.731 -2.810 -2.890 -2.969 -3.049 -3.129 -3.209 -3.289 -3.370 -3.451 -3.532 -3.613 -3.695 -3.777 -3.859 -3.942 0.428 0.362 0.250 0.111 -0.045 -0.213 -0.388 -0.568 -0.751 -0.936 -1.122 -1.308 -1.495 -1.682 -1.870 -2.244 -2.319 -2.394 -2.469 -2.543 -2.618 -2.693 -2.768 -2.843 -2.918 -2.993 -3.069 -3.144 -3.220 -3.295 -3.371 -3.448 -3.524 -3.601 -3.678 -3.755 0.398 0.342 0.236 0.102 -0.049 -0.212 -0.382 -0.557 -0.734 -0.913 -1.093 -1.272 -1.452 -1.631 -1.810 -2.167 -2.238 -2.310 -2.381 -2.452 -2.523 -2.594 -2.665 -2.736 -2.807 -2.879 -2.950 -3.021 -3.093 -3.165 -3.236 -3.308 -3.381 -3.453 -3.526 -3.599 99999.999 0.318 0.218 0.090 -0.056 -0.214 -0.379 -0.549 -0.721 -0.895 -1.069 -1.242 -1.416 -1.588 -1.760 -2.102 -2.170 -2.238 -2.306 -2.374 -2.441 -2.509 -2.577 -2.645 -2.713 -2.781 -2.849 -2.917 -2.985 -3.053 -3.121 -3.190 -3.259 -3.328 -3.397 -3.466 CaCl2,aq CaCl2(0) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 2 1.000 9 2.000 3 0.456 0.644 0.660 0.569 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.456 0.644 0.660 0.569 0.400 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.457 0.644 0.660 0.569 0.400 0.169 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.458 0.645 0.661 0.570 0.401 0.170 -0.117 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.459 0.646 0.662 0.571 0.403 0.171 -0.116 -0.455 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.461 0.648 0.664 0.573 0.405 0.174 -0.113 -0.451 -0.844 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.465 0.651 0.666 0.576 0.408 0.177 -0.108 -0.446 -0.837 -1.288 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.469 0.655 0.670 0.580 0.412 0.182 -0.102 -0.439 -0.827 -1.276 -1.802 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.476 0.660 0.675 0.585 0.418 0.189 -0.094 -0.428 -0.815 -1.259 -1.778 -2.403 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.484 0.667 0.682 0.593 0.426 0.199 -0.083 -0.415 -0.798 -1.237 -1.748 -2.358 -3.116 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.495 0.676 0.691 0.602 0.437 0.211 -0.069 -0.397 -0.776 -1.209 -1.710 -2.303 -3.030 -3.982 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.509 0.688 0.703 0.614 0.450 0.226 -0.051 -0.376 -0.749 -1.174 -1.663 -2.236 -2.927 -3.811 -5.150 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.519 0.697 0.711 0.623 0.460 0.237 -0.037 -0.359 -0.728 -1.148 -1.628 -2.186 -2.852 -3.690 -4.914 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.533 0.709 0.723 0.636 0.474 0.253 -0.018 -0.336 -0.700 -1.112 -1.580 -2.118 -2.752 -3.531 -4.627 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.547 0.721 0.735 0.648 0.487 0.269 0.000 -0.314 -0.672 -1.077 -1.534 -2.054 -2.659 -3.388 -4.379 -6.288 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.560 0.732 0.746 0.660 0.501 0.284 0.018 -0.292 -0.646 -1.043 -1.490 -1.994 -2.573 -3.258 -4.159 -5.451 -6.128 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.572 0.743 0.757 0.671 0.514 0.299 0.036 -0.271 -0.620 -1.011 -1.448 -1.938 -2.493 -3.139 -3.964 -5.161 -5.605 -6.190 -7.084 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.584 0.754 0.768 0.682 0.526 0.313 0.053 -0.251 -0.595 -0.980 -1.408 -1.885 -2.419 -3.031 -3.789 -4.953 -5.325 -5.758 -6.293 -7.008 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.596 0.764 0.778 0.693 0.538 0.327 0.069 -0.231 -0.571 -0.950 -1.370 -1.834 -2.350 -2.932 -3.633 -4.783 -5.117 -5.487 -5.908 -6.409 -7.028 -7.808 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.607 0.774 0.788 0.704 0.550 0.341 0.085 -0.212 -0.548 -0.921 -1.334 -1.787 -2.286 -2.842 -3.494 -4.636 -4.945 -5.278 -5.645 -6.055 -6.528 -7.085 -7.747 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.617 0.783 0.797 0.714 0.561 0.354 0.101 -0.193 -0.525 -0.894 -1.299 -1.742 -2.226 -2.759 -3.370 -4.506 -4.796 -5.104 -5.437 -5.798 -6.198 -6.647 -7.158 -7.741 -8.398 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.627 0.792 0.806 0.724 0.572 0.367 0.116 -0.175 -0.503 -0.867 -1.265 -1.699 -2.170 -2.684 -3.260 -4.388 -4.663 -4.953 -5.261 -5.591 -5.947 -6.336 -6.764 -7.238 -7.762 -8.338 -8.959 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.637 0.801 0.815 0.734 0.583 0.379 0.130 -0.158 -0.482 -0.841 -1.233 -1.659 -2.118 -2.615 -3.163 -4.280 -4.543 -4.818 -5.108 -5.415 -5.742 -6.091 -6.469 -6.877 -7.320 -7.799 -8.314 -8.858 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.646 0.810 0.824 0.743 0.594 0.391 0.145 -0.140 -0.461 -0.816 -1.202 -1.620 -2.070 -2.552 -3.076 -4.181 -4.433 -4.696 -4.971 -5.260 -5.565 -5.888 -6.230 -6.596 -6.986 -7.403 -7.845 -8.311 -8.797 -9.296 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.655 0.818 0.832 0.752 0.604 0.403 0.159 -0.124 -0.441 -0.791 -1.173 -1.584 -2.024 -2.495 -3.000 -4.088 -4.331 -4.584 -4.847 -5.122 -5.409 -5.711 -6.029 -6.364 -6.718 -7.091 -7.484 -7.895 -8.322 -8.762 -9.208 99999.999 99999.999 99999.999 99999.999 99999.999 0.663 0.826 0.841 0.761 0.614 0.415 0.172 -0.107 -0.422 -0.768 -1.144 -1.549 -1.981 -2.442 -2.932 -4.001 -4.236 -4.480 -4.732 -4.995 -5.269 -5.555 -5.853 -6.165 -6.492 -6.835 -7.192 -7.563 -7.948 -8.342 -8.744 -9.148 -9.549 99999.999 99999.999 99999.999 0.671 0.833 0.848 0.770 0.624 0.426 0.186 -0.092 -0.402 -0.745 -1.116 -1.515 -1.941 -2.392 -2.871 -3.918 -4.147 -4.383 -4.626 -4.879 -5.141 -5.413 -5.696 -5.991 -6.297 -6.616 -6.946 -7.288 -7.641 -8.001 -8.368 -8.738 -9.107 -9.472 99999.999 99999.999 0.678 0.840 0.856 0.778 0.633 0.437 0.199 -0.076 -0.384 -0.722 -1.089 -1.483 -1.902 -2.346 -2.815 -3.841 -4.063 -4.292 -4.528 -4.771 -5.023 -5.284 -5.554 -5.834 -6.124 -6.424 -6.734 -7.053 -7.381 -7.715 -8.056 -8.399 -8.742 -9.082 -9.417 -9.742 0.685 0.847 0.863 0.786 0.643 0.448 0.211 -0.061 -0.366 -0.701 -1.063 -1.452 -1.865 -2.302 -2.763 -3.767 -3.983 -4.206 -4.435 -4.671 -4.914 -5.165 -5.424 -5.692 -5.968 -6.252 -6.546 -6.847 -7.155 -7.469 -7.788 -8.110 -8.432 -8.753 -9.069 -9.378 0.735 0.902 0.924 0.856 0.723 0.541 0.322 0.070 -0.208 -0.512 -0.838 -1.185 -1.551 -1.934 -2.332 -3.179 -3.356 -3.537 -3.721 -3.907 -4.098 -4.291 -4.488 -4.689 -4.893 -5.101 -5.311 -5.525 -5.742 -5.962 -6.184 -6.409 -6.634 -6.862 -7.089 -7.317 0.754 0.934 0.966 0.907 0.784 0.615 0.409 0.175 -0.083 -0.363 -0.662 -0.977 -1.308 -1.652 -2.009 -2.756 -2.911 -3.067 -3.226 -3.386 -3.549 -3.714 -3.880 -4.049 -4.220 -4.393 -4.568 -4.745 -4.923 -5.104 -5.287 -5.472 -5.658 -5.845 -6.034 -6.224 0.749 0.948 0.992 0.943 0.831 0.672 0.480 0.260 0.018 -0.242 -0.519 -0.810 -1.114 -1.428 -1.753 -2.428 -2.566 -2.707 -2.848 -2.991 -3.135 -3.281 -3.428 -3.576 -3.726 -3.877 -4.030 -4.184 -4.340 -4.497 -4.656 -4.815 -4.977 -5.139 -5.303 -5.468 0.724 0.947 1.005 0.967 0.865 0.718 0.536 0.329 0.101 -0.143 -0.401 -0.672 -0.954 -1.245 -1.543 -2.162 -2.289 -2.417 -2.545 -2.675 -2.806 -2.938 -3.071 -3.204 -3.339 -3.475 -3.612 -3.750 -3.890 -4.030 -4.172 -4.314 -4.458 -4.603 -4.749 -4.896 0.684 0.934 1.007 0.981 0.889 0.752 0.581 0.386 0.170 -0.060 -0.304 -0.557 -0.820 -1.091 -1.369 -1.942 -2.059 -2.177 -2.296 -2.415 -2.535 -2.656 -2.778 -2.901 -3.024 -3.149 -3.274 -3.400 -3.527 -3.655 -3.784 -3.913 -4.044 -4.176 -4.308 -4.442 0.631 0.911 1.000 0.986 0.905 0.778 0.617 0.432 0.228 0.009 -0.221 -0.460 -0.708 -0.962 -1.222 -1.757 -1.866 -1.975 -2.086 -2.197 -2.308 -2.421 -2.534 -2.647 -2.762 -2.877 -2.993 -3.109 -3.226 -3.344 -3.463 -3.583 -3.704 -3.825 -3.947 -4.070 0.567 0.880 0.986 0.984 0.914 0.797 0.645 0.469 0.275 0.067 -0.151 -0.378 -0.612 -0.851 -1.096 -1.598 -1.700 -1.803 -1.907 -2.011 -2.115 -2.220 -2.326 -2.432 -2.539 -2.647 -2.755 -2.863 -2.973 -3.083 -3.194 -3.305 -3.418 -3.531 -3.645 -3.760 99999.999 0.843 0.965 0.976 0.916 0.809 0.667 0.500 0.315 0.117 -0.091 -0.307 -0.529 -0.756 -0.988 -1.462 -1.558 -1.655 -1.752 -1.850 -1.949 -2.048 -2.147 -2.247 -2.348 -2.449 -2.551 -2.653 -2.756 -2.859 -2.964 -3.069 -3.174 -3.281 -3.388 -3.496 CaF+ CaF(+) P-T:All Charge = 1. Radius(Å) = 2.31 Alk. = 0.000 Ref: Shock07 2 1.000 9 1.000 23 -0.655 -0.682 -0.800 -0.968 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.655 -0.682 -0.800 -0.968 -1.171 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.654 -0.682 -0.800 -0.968 -1.171 -1.399 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.651 -0.679 -0.797 -0.966 -1.168 -1.396 -1.646 -1.919 -2.214 -2.537 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.648 -0.677 -0.796 -0.964 -1.166 -1.394 -1.644 -1.915 -2.209 -2.530 -2.888 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.645 -0.675 -0.794 -0.962 -1.163 -1.390 -1.640 -1.910 -2.203 -2.522 -2.876 -3.282 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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-3.697 -4.127 -4.741 -4.901 -5.067 -5.242 -5.437 -5.672 -5.975 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.579 -0.627 -0.750 -0.915 -1.110 -1.325 -1.559 -1.808 -2.073 -2.352 -2.648 -2.961 -3.292 -3.649 -4.052 -4.685 -4.842 -5.004 -5.172 -5.349 -5.544 -5.767 -6.035 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.573 -0.623 -0.746 -0.911 -1.105 -1.320 -1.552 -1.799 -2.061 -2.338 -2.630 -2.937 -3.261 -3.605 -3.986 -4.633 -4.786 -4.943 -5.105 -5.274 -5.452 -5.645 -5.859 -6.103 -6.382 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.568 -0.619 -0.742 -0.907 -1.100 -1.314 -1.545 -1.791 -2.051 -2.325 -2.613 -2.915 -3.232 -3.565 -3.927 -4.583 -4.733 -4.886 -5.043 -5.205 -5.374 -5.551 -5.741 -5.947 -6.173 -6.422 -6.693 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.562 -0.615 -0.738 -0.903 -1.096 -1.309 -1.538 -1.782 -2.040 -2.312 -2.596 -2.894 -3.204 -3.529 -3.875 -4.536 -4.682 -4.832 -4.985 -5.142 -5.304 -5.472 -5.647 -5.833 -6.031 -6.242 -6.469 -6.709 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.557 -0.611 -0.735 -0.899 -1.091 -1.303 -1.531 -1.774 -2.030 -2.299 -2.581 -2.874 -3.179 -3.496 -3.830 -4.491 -4.634 -4.780 -4.929 -5.082 -5.238 -5.400 -5.566 -5.740 -5.921 -6.111 -6.310 -6.519 -6.736 -6.959 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.552 -0.607 -0.731 -0.895 -1.087 -1.298 -1.525 -1.766 -2.020 -2.287 -2.565 -2.855 -3.156 -3.466 -3.790 -4.448 -4.588 -4.731 -4.877 -5.025 -5.178 -5.333 -5.494 -5.658 -5.829 -6.005 -6.187 -6.376 -6.571 -6.769 -6.970 99999.999 99999.999 99999.999 99999.999 99999.999 -0.547 -0.604 -0.728 -0.892 -1.083 -1.293 -1.519 -1.758 -2.011 -2.275 -2.551 -2.837 -3.133 -3.439 -3.755 -4.408 -4.545 -4.685 -4.827 -4.972 -5.120 -5.272 -5.426 -5.585 -5.747 -5.914 -6.085 -6.261 -6.440 -6.622 -6.806 -6.990 -7.171 99999.999 99999.999 99999.999 -0.543 -0.600 -0.724 -0.888 -1.078 -1.288 -1.513 -1.751 -2.001 -2.263 -2.537 -2.820 -3.112 -3.413 -3.723 -4.369 -4.504 -4.641 -4.780 -4.922 -5.066 -5.214 -5.364 -5.517 -5.674 -5.834 -5.997 -6.163 -6.331 -6.502 -6.674 -6.845 -7.015 -7.181 99999.999 99999.999 -0.538 -0.597 -0.721 -0.885 -1.074 -1.283 -1.507 -1.743 -1.992 -2.252 -2.523 -2.803 -3.092 -3.390 -3.695 -4.331 -4.464 -4.598 -4.735 -4.874 -5.015 -5.159 -5.305 -5.454 -5.606 -5.760 -5.917 -6.076 -6.237 -6.399 -6.562 -6.725 -6.886 -7.044 -7.197 -7.345 -0.534 -0.593 -0.718 -0.881 -1.070 -1.278 -1.501 -1.736 -1.983 -2.241 -2.510 -2.787 -3.073 -3.367 -3.668 -4.296 -4.426 -4.558 -4.692 -4.828 -4.966 -5.107 -5.250 -5.395 -5.542 -5.692 -5.844 -5.997 -6.152 -6.308 -6.465 -6.621 -6.775 -6.927 -7.076 -7.219 -0.498 -0.565 -0.690 -0.851 -1.035 -1.235 -1.449 -1.672 -1.905 -2.146 -2.394 -2.649 -2.910 -3.176 -3.446 -4.001 -4.115 -4.229 -4.344 -4.460 -4.578 -4.696 -4.816 -4.936 -5.058 -5.180 -5.304 -5.429 -5.554 -5.680 -5.807 -5.933 -6.060 -6.187 -6.313 -6.438 -0.474 -0.545 -0.669 -0.827 -1.006 -1.200 -1.406 -1.620 -1.841 -2.069 -2.302 -2.540 -2.782 -3.028 -3.276 -3.781 -3.884 -3.987 -4.090 -4.194 -4.299 -4.404 -4.509 -4.616 -4.723 -4.830 -4.939 -5.048 -5.157 -5.267 -5.378 -5.489 -5.601 -5.713 -5.825 -5.938 -0.460 -0.531 -0.653 -0.807 -0.982 -1.171 -1.370 -1.577 -1.789 -2.006 -2.226 -2.451 -2.678 -2.908 -3.139 -3.607 -3.702 -3.796 -3.891 -3.986 -4.082 -4.177 -4.274 -4.370 -4.467 -4.564 -4.662 -4.760 -4.859 -4.958 -5.058 -5.158 -5.258 -5.359 -5.461 -5.562 -0.453 -0.522 -0.642 -0.792 -0.963 -1.147 -1.340 -1.540 -1.745 -1.953 -2.163 -2.376 -2.592 -2.808 -3.026 -3.465 -3.553 -3.641 -3.729 -3.817 -3.906 -3.995 -4.083 -4.173 -4.262 -4.352 -4.442 -4.532 -4.623 -4.713 -4.805 -4.896 -4.988 -5.081 -5.173 -5.266 -0.452 -0.518 -0.634 -0.781 -0.947 -1.126 -1.315 -1.509 -1.707 -1.907 -2.110 -2.313 -2.518 -2.724 -2.931 -3.345 -3.427 -3.510 -3.593 -3.676 -3.759 -3.842 -3.926 -4.009 -4.092 -4.176 -4.260 -4.344 -4.428 -4.513 -4.598 -4.683 -4.768 -4.854 -4.940 -5.026 -0.456 -0.517 -0.629 -0.772 -0.934 -1.109 -1.293 -1.482 -1.674 -1.868 -2.063 -2.259 -2.456 -2.652 -2.849 -3.242 -3.321 -3.399 -3.478 -3.556 -3.635 -3.713 -3.792 -3.871 -3.949 -4.028 -4.107 -4.186 -4.265 -4.345 -4.424 -4.504 -4.584 -4.664 -4.745 -4.826 -0.464 -0.518 -0.627 -0.766 -0.924 -1.095 -1.274 -1.458 -1.645 -1.834 -2.023 -2.212 -2.401 -2.590 -2.778 -3.154 -3.229 -3.304 -3.378 -3.453 -3.528 -3.602 -3.677 -3.752 -3.826 -3.901 -3.976 -4.051 -4.126 -4.201 -4.277 -4.352 -4.428 -4.504 -4.580 -4.656 99999.999 -0.522 -0.627 -0.762 -0.916 -1.083 -1.258 -1.438 -1.620 -1.804 -1.987 -2.171 -2.354 -2.536 -2.717 -3.077 -3.149 -3.220 -3.292 -3.363 -3.435 -3.506 -3.577 -3.649 -3.720 -3.791 -3.863 -3.934 -4.006 -4.077 -4.149 -4.221 -4.293 -4.366 -4.438 -4.511 CaOH+ CaOH+ P-T:All Charge = 1. Radius(Å) = 2.31 Alk. = 1.000 Ref: Shock07 3 -1.000 1 1.000 9 1.000 2 14.085 12.833 11.788 10.902 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.085 12.833 11.788 10.902 10.142 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.085 12.833 11.788 10.902 10.142 9.483 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.086 12.834 11.788 10.902 10.143 9.483 8.903 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.086 12.834 11.788 10.903 10.143 9.483 8.904 8.389 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.087 12.835 11.789 10.903 10.144 9.484 8.905 8.390 7.928 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.088 12.836 11.790 10.904 10.145 9.485 8.906 8.391 7.930 7.510 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.090 12.837 11.792 10.906 10.146 9.486 8.907 8.393 7.931 7.513 7.126 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.092 12.839 11.793 10.908 10.148 9.488 8.909 8.395 7.934 7.515 7.130 6.769 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.095 12.842 11.796 10.910 10.150 9.491 8.912 8.398 7.937 7.519 7.135 6.775 6.434 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.098 12.846 11.799 10.913 10.154 9.494 8.915 8.402 7.941 7.524 7.141 6.783 6.444 6.127 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.103 12.850 11.804 10.917 10.158 9.498 8.919 8.406 7.947 7.530 7.149 6.793 6.458 6.139 5.867 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.107 12.853 11.807 10.921 10.161 9.501 8.923 8.410 7.951 7.535 7.154 6.801 6.468 6.150 5.845 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.112 12.858 11.811 10.925 10.165 9.506 8.927 8.415 7.956 7.541 7.162 6.811 6.482 6.168 5.852 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.117 12.863 11.816 10.929 10.169 9.510 8.932 8.419 7.961 7.547 7.170 6.821 6.496 6.187 5.874 6.797 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.122 12.867 11.820 10.933 10.173 9.514 8.936 8.424 7.966 7.553 7.177 6.830 6.508 6.205 5.899 6.035 6.320 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.127 12.872 11.824 10.937 10.177 9.518 8.940 8.429 7.971 7.559 7.184 6.839 6.521 6.222 5.925 5.848 5.923 6.089 6.339 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.131 12.876 11.828 10.941 10.181 9.522 8.944 8.433 7.976 7.565 7.190 6.848 6.532 6.238 5.950 5.766 5.774 5.824 5.929 6.081 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.136 12.880 11.832 10.945 10.184 9.525 8.948 8.437 7.981 7.570 7.197 6.856 6.542 6.252 5.973 5.721 5.698 5.700 5.732 5.800 5.898 6.007 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.140 12.884 11.836 10.948 10.188 9.529 8.952 8.441 7.985 7.575 7.203 6.863 6.552 6.266 5.994 5.694 5.654 5.631 5.627 5.646 5.690 5.754 5.827 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.145 12.888 11.839 10.952 10.191 9.532 8.955 8.445 7.990 7.580 7.208 6.870 6.561 6.278 6.013 5.677 5.627 5.588 5.564 5.555 5.564 5.591 5.632 5.682 5.732 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.149 12.892 11.843 10.955 10.195 9.536 8.959 8.449 7.994 7.585 7.214 6.877 6.569 6.288 6.029 5.666 5.609 5.561 5.523 5.498 5.485 5.486 5.501 5.526 5.559 5.595 5.628 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.153 12.896 11.846 10.959 10.198 9.539 8.962 8.453 7.998 7.589 7.219 6.883 6.577 6.298 6.042 5.660 5.598 5.543 5.497 5.459 5.432 5.416 5.411 5.417 5.431 5.452 5.477 5.502 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.157 12.899 11.850 10.962 10.201 9.542 8.966 8.456 8.002 7.593 7.224 6.889 6.584 6.306 6.053 5.656 5.591 5.531 5.479 5.433 5.397 5.368 5.349 5.340 5.338 5.345 5.357 5.373 5.391 5.410 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.161 12.903 11.853 10.965 10.204 9.546 8.969 8.460 8.006 7.598 7.229 6.894 6.590 6.313 6.063 5.654 5.586 5.523 5.466 5.415 5.371 5.335 5.306 5.284 5.271 5.264 5.264 5.270 5.280 5.292 5.308 99999.999 99999.999 99999.999 99999.999 99999.999 14.165 12.906 11.857 10.968 10.208 9.549 8.972 8.463 8.009 7.602 7.234 6.899 6.596 6.320 6.070 5.654 5.584 5.518 5.458 5.403 5.354 5.311 5.274 5.244 5.221 5.204 5.194 5.190 5.190 5.195 5.203 5.215 5.229 99999.999 99999.999 99999.999 14.169 12.910 11.860 10.971 10.210 9.552 8.975 8.466 8.013 7.606 7.238 6.904 6.601 6.326 6.076 5.655 5.583 5.516 5.453 5.394 5.341 5.293 5.251 5.214 5.184 5.159 5.140 5.127 5.119 5.116 5.117 5.121 5.130 5.141 99999.999 99999.999 14.172 12.913 11.863 10.974 10.213 9.555 8.978 8.470 8.016 7.610 7.242 6.909 6.606 6.331 6.082 5.657 5.583 5.514 5.449 5.389 5.332 5.281 5.234 5.192 5.156 5.125 5.099 5.079 5.063 5.052 5.046 5.044 5.045 5.051 5.060 5.072 14.176 12.916 11.866 10.977 10.216 9.557 8.981 8.473 8.020 7.613 7.247 6.914 6.611 6.336 6.086 5.659 5.585 5.514 5.448 5.385 5.326 5.272 5.222 5.176 5.135 5.099 5.068 5.041 5.019 5.002 4.989 4.980 4.975 4.974 4.977 4.984 14.208 12.945 11.893 11.003 10.241 9.582 9.006 8.499 8.049 7.646 7.282 6.953 6.654 6.381 6.132 5.696 5.618 5.542 5.470 5.399 5.332 5.267 5.204 5.143 5.085 5.030 4.976 4.925 4.876 4.829 4.784 4.742 4.702 4.664 4.628 4.594 14.233 12.968 11.914 11.023 10.260 9.601 9.026 8.520 8.071 7.670 7.310 6.983 6.687 6.417 6.170 5.736 5.658 5.582 5.508 5.437 5.368 5.302 5.237 5.174 5.113 5.054 4.997 4.941 4.887 4.835 4.784 4.734 4.686 4.639 4.594 4.550 14.255 12.987 11.931 11.039 10.276 9.616 9.041 8.536 8.088 7.689 7.331 7.007 6.713 6.446 6.201 5.771 5.694 5.618 5.545 5.475 5.406 5.339 5.275 5.212 5.151 5.092 5.034 4.977 4.923 4.869 4.817 4.766 4.717 4.668 4.620 4.574 14.272 13.003 11.945 11.052 10.288 9.628 9.053 8.549 8.102 7.704 7.347 7.026 6.734 6.469 6.227 5.801 5.724 5.650 5.578 5.508 5.440 5.374 5.310 5.247 5.187 5.128 5.071 5.015 4.960 4.907 4.855 4.805 4.755 4.707 4.659 4.613 14.287 13.016 11.957 11.062 10.298 9.638 9.063 8.559 8.113 7.716 7.360 7.041 6.751 6.488 6.248 5.827 5.750 5.677 5.605 5.536 5.469 5.403 5.340 5.279 5.219 5.161 5.104 5.049 4.995 4.942 4.891 4.841 4.792 4.744 4.698 4.652 14.300 13.027 11.966 11.071 10.306 9.646 9.071 8.566 8.121 7.725 7.371 7.052 6.765 6.504 6.265 5.848 5.772 5.699 5.629 5.560 5.493 5.429 5.366 5.306 5.247 5.189 5.133 5.079 5.026 4.974 4.923 4.874 4.826 4.779 4.733 4.687 14.311 13.036 11.974 11.078 10.312 9.652 9.077 8.573 8.128 7.732 7.379 7.062 6.776 6.516 6.280 5.865 5.791 5.718 5.648 5.580 5.515 5.451 5.389 5.329 5.270 5.214 5.158 5.105 5.052 5.001 4.951 4.903 4.855 4.809 4.763 4.719 99999.999 13.045 11.981 11.083 10.317 9.657 9.082 8.578 8.133 7.738 7.386 7.069 6.784 6.526 6.291 5.880 5.806 5.734 5.665 5.597 5.532 5.469 5.408 5.348 5.291 5.234 5.180 5.127 5.075 5.025 4.975 4.927 4.881 4.835 4.790 4.746 CaSO4,aq CaSO4(0) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 2 1.000 9 1.000 4 -2.071 -2.111 -2.214 -2.350 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.071 -2.111 -2.214 -2.350 -2.511 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.071 -2.111 -2.213 -2.349 -2.511 -2.697 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.070 -2.110 -2.213 -2.349 -2.510 -2.697 -2.910 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.069 -2.110 -2.212 -2.348 -2.510 -2.696 -2.909 -3.154 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.067 -2.108 -2.211 -2.347 -2.508 -2.694 -2.907 -3.151 -3.433 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.064 -2.107 -2.210 -2.346 -2.506 -2.692 -2.904 -3.147 -3.428 -3.758 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.060 -2.104 -2.208 -2.344 -2.504 -2.688 -2.899 -3.141 -3.420 -3.747 -4.144 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.055 -2.101 -2.205 -2.341 -2.500 -2.684 -2.893 -3.133 -3.409 -3.732 -4.122 -4.612 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.047 -2.097 -2.201 -2.337 -2.496 -2.678 -2.885 -3.122 -3.394 -3.712 -4.094 -4.569 -5.188 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.038 -2.091 -2.197 -2.332 -2.490 -2.670 -2.875 -3.108 -3.376 -3.687 -4.058 -4.516 -5.104 -5.909 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.026 -2.084 -2.191 -2.326 -2.482 -2.660 -2.862 -3.092 -3.353 -3.656 -4.015 -4.451 -5.003 -5.741 -6.909 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.018 -2.079 -2.187 -2.321 -2.477 -2.653 -2.853 -3.079 -3.336 -3.633 -3.982 -4.404 -4.929 -5.623 -6.693 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.006 -2.072 -2.181 -2.315 -2.469 -2.643 -2.840 -3.061 -3.313 -3.602 -3.938 -4.339 -4.831 -5.466 -6.416 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.994 -2.066 -2.176 -2.310 -2.462 -2.634 -2.827 -3.045 -3.291 -3.571 -3.896 -4.279 -4.741 -5.325 -6.171 -7.165 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.983 -2.060 -2.171 -2.304 -2.456 -2.625 -2.815 -3.029 -3.269 -3.543 -3.856 -4.222 -4.657 -5.196 -5.952 -6.678 -7.123 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.972 -2.054 -2.167 -2.300 -2.450 -2.617 -2.804 -3.013 -3.249 -3.515 -3.819 -4.169 -4.580 -5.078 -5.756 -6.479 -6.786 -7.195 -7.868 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.962 -2.048 -2.162 -2.295 -2.444 -2.609 -2.793 -2.999 -3.229 -3.489 -3.783 -4.119 -4.508 -4.971 -5.580 -6.315 -6.582 -6.890 -7.277 -7.818 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.952 -2.043 -2.158 -2.291 -2.438 -2.602 -2.783 -2.985 -3.211 -3.464 -3.750 -4.073 -4.442 -4.874 -5.424 -6.173 -6.415 -6.683 -6.989 -7.358 -7.831 -8.456 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.943 -2.039 -2.155 -2.287 -2.433 -2.594 -2.773 -2.971 -3.193 -3.440 -3.718 -4.029 -4.381 -4.785 -5.285 -6.045 -6.270 -6.514 -6.781 -7.083 -7.436 -7.864 -8.390 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.934 -2.034 -2.152 -2.283 -2.428 -2.588 -2.764 -2.959 -3.176 -3.418 -3.687 -3.988 -4.324 -4.705 -5.161 -5.930 -6.141 -6.366 -6.609 -6.875 -7.172 -7.510 -7.903 -8.363 -8.897 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.926 -2.030 -2.149 -2.280 -2.424 -2.581 -2.755 -2.946 -3.159 -3.396 -3.659 -3.950 -4.272 -4.633 -5.053 -5.824 -6.023 -6.234 -6.460 -6.702 -6.965 -7.255 -7.578 -7.943 -8.355 -8.816 -9.322 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.918 -2.027 -2.146 -2.277 -2.420 -2.575 -2.746 -2.935 -3.144 -3.375 -3.631 -3.913 -4.224 -4.567 -4.957 -5.726 -5.915 -6.115 -6.326 -6.550 -6.791 -7.050 -7.332 -7.641 -7.981 -8.355 -8.762 -9.199 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.910 -2.023 -2.144 -2.274 -2.416 -2.570 -2.738 -2.924 -3.128 -3.355 -3.605 -3.879 -4.179 -4.508 -4.873 -5.635 -5.816 -6.005 -6.204 -6.415 -6.638 -6.876 -7.130 -7.404 -7.699 -8.018 -8.360 -8.724 -9.108 -9.504 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.903 -2.020 -2.142 -2.272 -2.412 -2.564 -2.731 -2.913 -3.114 -3.336 -3.580 -3.847 -4.138 -4.454 -4.800 -5.550 -5.722 -5.903 -6.092 -6.291 -6.501 -6.722 -6.956 -7.205 -7.470 -7.752 -8.050 -8.366 -8.696 -9.037 -9.385 99999.999 99999.999 99999.999 99999.999 99999.999 -1.896 -2.017 -2.140 -2.270 -2.409 -2.559 -2.723 -2.903 -3.100 -3.317 -3.556 -3.817 -4.099 -4.404 -4.736 -5.469 -5.635 -5.808 -5.988 -6.177 -6.375 -6.583 -6.802 -7.033 -7.275 -7.531 -7.799 -8.080 -8.372 -8.673 -8.980 -9.289 -9.595 99999.999 99999.999 99999.999 -1.889 -2.015 -2.138 -2.268 -2.406 -2.555 -2.716 -2.893 -3.087 -3.300 -3.533 -3.788 -4.063 -4.359 -4.679 -5.394 -5.553 -5.719 -5.892 -6.072 -6.260 -6.457 -6.663 -6.878 -7.104 -7.340 -7.586 -7.841 -8.106 -8.377 -8.654 -8.932 -9.210 -9.482 99999.999 99999.999 -1.883 -2.013 -2.137 -2.266 -2.403 -2.550 -2.710 -2.883 -3.074 -3.283 -3.511 -3.760 -4.029 -4.317 -4.627 -5.322 -5.475 -5.635 -5.801 -5.973 -6.153 -6.340 -6.535 -6.739 -6.951 -7.171 -7.400 -7.636 -7.879 -8.129 -8.382 -8.637 -8.892 -9.143 -9.388 -9.624 -1.877 -2.011 -2.136 -2.265 -2.401 -2.546 -2.703 -2.874 -3.062 -3.266 -3.490 -3.734 -3.996 -4.278 -4.579 -5.253 -5.402 -5.556 -5.715 -5.881 -6.053 -6.232 -6.417 -6.610 -6.811 -7.018 -7.233 -7.454 -7.681 -7.913 -8.149 -8.386 -8.623 -8.857 -9.086 -9.308 -1.837 -2.005 -2.138 -2.263 -2.389 -2.520 -2.658 -2.805 -2.963 -3.133 -3.317 -3.515 -3.727 -3.952 -4.191 -4.710 -4.821 -4.935 -5.053 -5.173 -5.296 -5.423 -5.553 -5.686 -5.822 -5.962 -6.105 -6.251 -6.400 -6.551 -6.705 -6.860 -7.017 -7.175 -7.333 -7.492 -1.823 -2.021 -2.159 -2.280 -2.397 -2.515 -2.636 -2.764 -2.898 -3.042 -3.195 -3.359 -3.533 -3.717 -3.910 -4.327 -4.416 -4.506 -4.598 -4.692 -4.788 -4.886 -4.986 -5.089 -5.193 -5.300 -5.409 -5.520 -5.633 -5.748 -5.865 -5.984 -6.105 -6.227 -6.351 -6.476 -1.831 -2.054 -2.196 -2.312 -2.420 -2.526 -2.633 -2.744 -2.859 -2.980 -3.109 -3.244 -3.388 -3.540 -3.699 -4.040 -4.111 -4.185 -4.259 -4.335 -4.412 -4.491 -4.571 -4.653 -4.736 -4.822 -4.908 -4.997 -5.087 -5.178 -5.272 -5.367 -5.463 -5.561 -5.661 -5.762 -1.856 -2.102 -2.246 -2.357 -2.456 -2.551 -2.645 -2.741 -2.840 -2.942 -3.049 -3.162 -3.280 -3.405 -3.536 -3.816 -3.875 -3.935 -3.996 -4.058 -4.121 -4.185 -4.251 -4.318 -4.385 -4.455 -4.525 -4.597 -4.670 -4.745 -4.821 -4.898 -4.977 -5.058 -5.139 -5.223 -1.895 -2.161 -2.306 -2.412 -2.503 -2.587 -2.669 -2.752 -2.835 -2.921 -3.010 -3.103 -3.201 -3.303 -3.410 -3.640 -3.688 -3.737 -3.787 -3.838 -3.890 -3.943 -3.996 -4.051 -4.107 -4.164 -4.222 -4.281 -4.341 -4.403 -4.466 -4.530 -4.595 -4.662 -4.729 -4.799 -1.945 -2.229 -2.376 -2.477 -2.558 -2.633 -2.703 -2.773 -2.843 -2.915 -2.988 -3.064 -3.143 -3.226 -3.313 -3.499 -3.538 -3.579 -3.619 -3.661 -3.703 -3.747 -3.791 -3.836 -3.882 -3.929 -3.977 -4.026 -4.076 -4.127 -4.179 -4.232 -4.287 -4.342 -4.399 -4.457 -2.003 -2.304 -2.453 -2.548 -2.622 -2.686 -2.746 -2.804 -2.862 -2.920 -2.979 -3.040 -3.103 -3.168 -3.237 -3.387 -3.418 -3.451 -3.484 -3.518 -3.552 -3.587 -3.623 -3.660 -3.698 -3.736 -3.776 -3.816 -3.858 -3.900 -3.944 -3.988 -4.034 -4.081 -4.129 -4.178 99999.999 -2.386 -2.536 -2.627 -2.692 -2.746 -2.795 -2.843 -2.889 -2.935 -2.981 -3.028 -3.077 -3.128 -3.181 -3.297 -3.322 -3.348 -3.374 -3.401 -3.429 -3.457 -3.486 -3.516 -3.546 -3.578 -3.610 -3.644 -3.678 -3.713 -3.749 -3.786 -3.825 -3.864 -3.905 -3.947 HCl,aq HCl P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 2 1.000 1 1.000 3 0.513 0.710 0.792 0.798 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.513 0.710 0.792 0.798 0.748 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.512 0.710 0.792 0.798 0.748 0.652 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.512 0.709 0.791 0.797 0.747 0.652 0.518 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.510 0.708 0.790 0.796 0.746 0.651 0.517 0.348 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.508 0.705 0.788 0.794 0.745 0.650 0.516 0.347 0.142 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.504 0.702 0.785 0.792 0.742 0.648 0.515 0.347 0.143 -0.101 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.499 0.697 0.781 0.788 0.739 0.646 0.514 0.346 0.144 -0.098 -0.390 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.492 0.691 0.775 0.783 0.735 0.642 0.511 0.345 0.145 -0.095 -0.382 -0.738 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.483 0.682 0.767 0.776 0.729 0.638 0.508 0.344 0.146 -0.090 -0.372 -0.719 -1.169 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.471 0.671 0.756 0.767 0.721 0.632 0.504 0.342 0.147 -0.085 -0.361 -0.696 -1.124 -1.737 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.456 0.656 0.743 0.755 0.712 0.624 0.499 0.340 0.148 -0.079 -0.347 -0.669 -1.073 -1.624 -2.609 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.444 0.645 0.733 0.746 0.704 0.618 0.495 0.338 0.149 -0.074 -0.337 -0.650 -1.038 -1.552 -2.376 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.427 0.629 0.718 0.733 0.693 0.609 0.488 0.335 0.150 -0.068 -0.323 -0.625 -0.992 -1.464 -2.158 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.410 0.613 0.704 0.721 0.682 0.601 0.482 0.331 0.150 -0.063 -0.311 -0.602 -0.951 -1.389 -1.999 -5.798 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.394 0.597 0.689 0.708 0.672 0.592 0.476 0.328 0.150 -0.059 -0.300 -0.582 -0.915 -1.324 -1.873 -3.779 -4.945 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.377 0.581 0.675 0.695 0.661 0.583 0.470 0.324 0.150 -0.055 -0.290 -0.563 -0.882 -1.268 -1.767 -3.213 -3.820 -4.696 -5.959 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.361 0.565 0.661 0.683 0.650 0.574 0.463 0.321 0.149 -0.051 -0.281 -0.546 -0.853 -1.218 -1.678 -2.901 -3.329 -3.878 -4.601 -5.546 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.344 0.550 0.647 0.670 0.639 0.566 0.457 0.317 0.148 -0.048 -0.273 -0.530 -0.826 -1.174 -1.601 -2.689 -3.030 -3.440 -3.944 -4.569 -5.337 -6.245 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.328 0.534 0.633 0.658 0.629 0.557 0.450 0.313 0.147 -0.046 -0.266 -0.516 -0.802 -1.134 -1.534 -2.529 -2.819 -3.153 -3.546 -4.013 -4.568 -5.222 -5.971 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.312 0.519 0.619 0.646 0.618 0.548 0.443 0.308 0.146 -0.043 -0.259 -0.503 -0.780 -1.098 -1.475 -2.402 -2.656 -2.943 -3.271 -3.647 -4.082 -4.585 -5.158 -5.798 -6.492 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.296 0.504 0.605 0.633 0.608 0.540 0.437 0.304 0.144 -0.042 -0.253 -0.491 -0.761 -1.066 -1.423 -2.296 -2.525 -2.779 -3.063 -3.383 -3.743 -4.151 -4.611 -5.123 -5.684 -6.284 -6.910 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.280 0.489 0.591 0.621 0.597 0.531 0.430 0.300 0.142 -0.040 -0.247 -0.481 -0.742 -1.038 -1.377 -2.205 -2.416 -2.646 -2.899 -3.178 -3.489 -3.834 -4.218 -4.643 -5.107 -5.606 -6.135 -6.684 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.264 0.474 0.578 0.609 0.587 0.522 0.423 0.295 0.140 -0.039 -0.242 -0.471 -0.726 -1.012 -1.337 -2.127 -2.322 -2.533 -2.763 -3.014 -3.288 -3.590 -3.921 -4.283 -4.678 -5.102 -5.554 -6.027 -6.514 -7.009 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.248 0.459 0.564 0.597 0.576 0.514 0.417 0.290 0.138 -0.038 -0.238 -0.462 -0.711 -0.988 -1.301 -2.058 -2.240 -2.437 -2.648 -2.877 -3.125 -3.394 -3.686 -4.003 -4.346 -4.714 -5.106 -5.517 -5.945 -6.384 -6.827 99999.999 99999.999 99999.999 99999.999 99999.999 0.232 0.444 0.550 0.585 0.566 0.505 0.410 0.286 0.136 -0.037 -0.234 -0.453 -0.697 -0.967 -1.269 -1.996 -2.168 -2.352 -2.549 -2.760 -2.987 -3.231 -3.494 -3.777 -4.081 -4.406 -4.751 -5.114 -5.493 -5.883 -6.281 -6.682 -7.082 99999.999 99999.999 99999.999 0.217 0.429 0.537 0.573 0.555 0.496 0.403 0.281 0.134 -0.037 -0.230 -0.446 -0.684 -0.948 -1.241 -1.940 -2.104 -2.277 -2.462 -2.659 -2.869 -3.093 -3.333 -3.590 -3.864 -4.155 -4.464 -4.788 -5.126 -5.477 -5.835 -6.200 -6.565 -6.929 99999.999 99999.999 0.201 0.414 0.524 0.561 0.545 0.487 0.396 0.276 0.131 -0.037 -0.227 -0.439 -0.672 -0.930 -1.215 -1.889 -2.045 -2.210 -2.385 -2.570 -2.766 -2.974 -3.196 -3.431 -3.681 -3.946 -4.225 -4.518 -4.824 -5.141 -5.467 -5.798 -6.134 -6.469 -6.803 -7.132 0.186 0.400 0.510 0.549 0.535 0.479 0.389 0.271 0.128 -0.037 -0.224 -0.432 -0.661 -0.913 -1.191 -1.843 -1.992 -2.150 -2.315 -2.490 -2.675 -2.870 -3.076 -3.295 -3.525 -3.768 -4.024 -4.292 -4.571 -4.860 -5.157 -5.461 -5.769 -6.080 -6.390 -6.698 0.034 0.257 0.380 0.433 0.433 0.392 0.319 0.218 0.095 -0.048 -0.210 -0.388 -0.583 -0.793 -1.019 -1.525 -1.635 -1.748 -1.865 -1.986 -2.110 -2.238 -2.371 -2.507 -2.647 -2.791 -2.939 -3.092 -3.248 -3.408 -3.572 -3.739 -3.910 -4.083 -4.259 -4.436 -0.113 0.119 0.255 0.321 0.334 0.306 0.247 0.161 0.054 -0.072 -0.214 -0.370 -0.540 -0.723 -0.918 -1.343 -1.434 -1.526 -1.621 -1.718 -1.817 -1.918 -2.022 -2.127 -2.235 -2.344 -2.456 -2.570 -2.686 -2.804 -2.924 -3.045 -3.169 -3.294 -3.421 -3.549 -0.256 -0.014 0.133 0.211 0.236 0.221 0.174 0.102 0.008 -0.103 -0.229 -0.369 -0.520 -0.682 -0.854 -1.225 -1.304 -1.384 -1.465 -1.548 -1.632 -1.718 -1.805 -1.893 -1.983 -2.074 -2.167 -2.260 -2.356 -2.452 -2.550 -2.649 -2.749 -2.850 -2.953 -3.056 -0.395 -0.144 0.015 0.104 0.141 0.137 0.101 0.040 -0.042 -0.140 -0.253 -0.378 -0.514 -0.660 -0.814 -1.145 -1.215 -1.286 -1.358 -1.431 -1.505 -1.580 -1.656 -1.733 -1.811 -1.891 -1.971 -2.052 -2.135 -2.218 -2.302 -2.387 -2.473 -2.559 -2.647 -2.735 -0.532 -0.271 -0.102 -0.001 0.046 0.053 0.028 -0.023 -0.094 -0.181 -0.283 -0.396 -0.519 -0.651 -0.790 -1.090 -1.153 -1.217 -1.281 -1.347 -1.413 -1.481 -1.549 -1.618 -1.688 -1.759 -1.830 -1.903 -1.976 -2.050 -2.125 -2.200 -2.276 -2.353 -2.430 -2.509 -0.666 -0.396 -0.216 -0.105 -0.047 -0.030 -0.046 -0.087 -0.148 -0.226 -0.317 -0.419 -0.531 -0.651 -0.778 -1.052 -1.109 -1.168 -1.227 -1.286 -1.347 -1.408 -1.470 -1.533 -1.597 -1.661 -1.726 -1.792 -1.858 -1.925 -1.992 -2.061 -2.130 -2.199 -2.269 -2.340 -0.796 -0.518 -0.329 -0.208 -0.140 -0.113 -0.120 -0.151 -0.204 -0.272 -0.354 -0.447 -0.549 -0.659 -0.776 -1.027 -1.080 -1.133 -1.188 -1.242 -1.298 -1.355 -1.412 -1.469 -1.528 -1.587 -1.647 -1.707 -1.768 -1.829 -1.892 -1.954 -2.018 -2.082 -2.146 -2.211 99999.999 -0.638 -0.439 -0.309 -0.231 -0.196 -0.193 -0.217 -0.260 -0.320 -0.394 -0.478 -0.571 -0.672 -0.780 -1.012 -1.061 -1.110 -1.160 -1.211 -1.263 -1.315 -1.368 -1.422 -1.476 -1.531 -1.586 -1.642 -1.698 -1.756 -1.813 -1.872 -1.931 -1.990 -2.050 -2.111 HClO,aq HClO(0) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 4 1.250 1 0.250 4 1.000 3 -0.250 6 46.404 42.131 38.446 35.238 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 46.404 42.131 38.446 35.238 32.415 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 46.404 42.131 38.446 35.238 32.415 29.904 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 46.405 42.132 38.447 35.239 32.416 29.905 27.649 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 46.406 42.132 38.448 35.240 32.416 29.906 27.650 25.604 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 46.408 42.134 38.449 35.241 32.418 29.907 27.652 25.606 23.731 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 46.410 42.136 38.451 35.244 32.420 29.910 27.655 25.609 23.735 21.997 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 46.413 42.139 38.455 35.247 32.424 29.913 27.659 25.614 23.740 22.004 20.372 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 46.418 42.144 38.459 35.251 32.428 29.918 27.664 25.620 23.748 22.014 20.385 18.823 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 46.424 42.150 38.465 35.257 32.435 29.925 27.672 25.629 23.758 22.026 20.401 18.848 17.316 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 46.432 42.157 38.472 35.265 32.442 29.934 27.681 25.640 23.771 22.043 20.423 18.878 17.365 15.800 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 46.442 42.167 38.482 35.274 32.453 29.945 27.693 25.654 23.788 22.063 20.449 18.915 17.422 15.905 14.137 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 46.450 42.174 38.489 35.282 32.460 29.953 27.703 25.664 23.800 22.078 20.469 18.943 17.463 15.976 14.322 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 46.461 42.185 38.500 35.292 32.471 29.965 27.716 25.679 23.817 22.099 20.496 18.980 17.518 16.065 14.510 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 46.473 42.196 38.510 35.303 32.482 29.977 27.729 25.694 23.834 22.120 20.522 19.015 17.568 16.144 14.656 10.361 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 46.484 42.206 38.520 35.313 32.493 29.988 27.741 25.708 23.851 22.140 20.547 19.048 17.615 16.214 14.778 11.733 10.607 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 46.494 42.216 38.530 35.323 32.504 29.999 27.754 25.722 23.867 22.159 20.571 19.079 17.658 16.278 14.884 12.128 11.381 10.456 9.249 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 46.505 42.226 38.540 35.333 32.514 30.010 27.766 25.735 23.883 22.178 20.594 19.108 17.698 16.335 14.976 12.357 11.730 11.029 10.213 9.239 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 46.516 42.236 38.550 35.343 32.524 30.021 27.778 25.749 23.898 22.196 20.616 19.136 17.735 16.388 15.058 12.520 11.951 11.344 10.680 9.938 9.095 8.145 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 46.526 42.246 38.560 35.353 32.535 30.032 27.789 25.762 23.913 22.213 20.637 19.163 17.770 16.437 15.131 12.648 12.115 11.559 10.971 10.339 9.651 8.895 8.070 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 46.536 42.256 38.569 35.363 32.545 30.043 27.801 25.775 23.928 22.230 20.658 19.189 17.803 16.481 15.196 12.754 12.245 11.721 11.178 10.609 10.006 9.361 8.669 7.931 7.152 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 46.547 42.266 38.579 35.373 32.555 30.053 27.812 25.787 23.942 22.247 20.677 19.213 17.834 16.522 15.255 12.846 12.353 11.852 11.339 10.810 10.258 9.681 9.072 8.431 7.757 7.056 6.337 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 46.557 42.275 38.588 35.382 32.564 30.064 27.823 25.800 23.956 22.263 20.697 19.236 17.863 16.560 15.307 12.926 12.446 11.962 11.471 10.969 10.453 9.919 9.365 8.788 8.188 7.565 6.924 6.271 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 46.567 42.285 38.598 35.391 32.574 30.074 27.834 25.812 23.969 22.279 20.715 19.258 17.891 16.595 15.355 12.997 12.529 12.058 11.583 11.101 10.610 10.107 9.591 9.058 8.509 7.943 7.362 6.770 6.170 5.568 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 46.576 42.294 38.607 35.401 32.584 30.084 27.845 25.824 23.983 22.294 20.733 19.280 17.917 16.628 15.398 13.062 12.603 12.142 11.680 11.213 10.741 10.261 9.772 9.272 8.760 8.236 7.700 7.155 6.602 6.045 5.489 99999.999 99999.999 99999.999 99999.999 99999.999 46.586 42.304 38.616 35.410 32.593 30.094 27.856 25.835 23.996 22.309 20.751 19.301 17.942 16.659 15.437 13.122 12.669 12.218 11.766 11.312 10.854 10.392 9.924 9.448 8.964 8.471 7.970 7.461 6.945 6.426 5.906 5.388 4.876 99999.999 99999.999 99999.999 46.596 42.313 38.625 35.419 32.602 30.104 27.866 25.847 24.009 22.324 20.768 19.320 17.966 16.688 15.473 13.177 12.731 12.286 11.843 11.399 10.954 10.505 10.053 9.596 9.134 8.665 8.190 7.710 7.224 6.736 6.246 5.757 5.271 4.792 99999.999 99999.999 46.605 42.322 38.634 35.428 32.612 30.113 27.877 25.858 24.022 22.338 20.784 19.340 17.988 16.715 15.506 13.228 12.787 12.349 11.913 11.478 11.042 10.605 10.167 9.725 9.279 8.830 8.376 7.918 7.457 6.993 6.528 6.063 5.601 5.144 4.693 4.250 46.615 42.331 38.643 35.437 32.621 30.123 27.887 25.869 24.034 22.352 20.800 19.358 18.010 16.741 15.538 13.276 12.840 12.408 11.978 11.550 11.122 10.695 10.267 9.837 9.406 8.972 8.535 8.095 7.653 7.210 6.766 6.322 5.880 5.442 5.009 4.583 46.704 42.417 38.728 35.522 32.707 30.213 27.982 25.973 24.148 22.479 20.944 19.523 18.199 16.961 15.795 13.642 13.235 12.834 12.440 12.051 11.668 11.289 10.915 10.545 10.179 9.816 9.456 9.100 8.747 8.396 8.048 7.703 7.361 7.021 6.685 6.352 46.786 42.497 38.806 35.599 32.786 30.294 28.068 26.063 24.246 22.587 21.064 19.657 18.350 17.131 15.989 13.894 13.502 13.116 12.739 12.368 12.003 11.645 11.292 10.945 10.603 10.265 9.933 9.605 9.281 8.962 8.646 8.334 8.026 7.722 7.421 7.123 46.861 42.570 38.878 35.671 32.859 30.368 28.145 26.145 24.334 22.682 21.167 19.771 18.477 17.272 16.145 14.090 13.706 13.330 12.963 12.602 12.249 11.902 11.561 11.227 10.898 10.575 10.257 9.944 9.636 9.332 9.033 8.738 8.448 8.161 7.878 7.599 46.931 42.639 38.946 35.739 32.927 30.438 28.217 26.220 24.413 22.767 21.259 19.871 18.586 17.392 16.277 14.250 13.872 13.503 13.142 12.789 12.443 12.104 11.772 11.445 11.125 10.811 10.502 10.199 9.901 9.607 9.319 9.034 8.755 8.479 8.207 7.940 46.997 42.705 39.010 35.802 32.990 30.502 28.283 26.289 24.485 22.844 21.341 19.960 18.682 17.496 16.391 14.385 14.013 13.649 13.293 12.945 12.604 12.271 11.944 11.624 11.310 11.002 10.700 10.403 10.112 9.826 9.544 9.267 8.995 8.727 8.463 8.203 47.061 42.767 39.071 35.863 33.051 30.564 28.346 26.354 24.553 22.915 21.417 20.040 18.769 17.590 16.492 14.503 14.134 13.774 13.422 13.078 12.742 12.413 12.090 11.775 11.466 11.162 10.865 10.573 10.287 10.006 9.730 9.458 9.191 8.928 8.670 8.416 47.122 42.827 39.129 35.920 33.108 30.621 28.405 26.414 24.615 22.980 21.486 20.113 18.847 17.674 16.582 14.607 14.241 13.884 13.536 13.195 12.862 12.536 12.217 11.905 11.600 11.300 11.007 10.719 10.436 10.159 9.887 9.619 9.356 9.098 8.844 8.594 99999.999 42.885 39.185 35.975 33.163 30.677 28.461 26.472 24.675 23.042 21.550 20.181 18.919 17.750 16.664 14.700 14.337 13.982 13.636 13.298 12.968 12.645 12.329 12.020 11.717 11.421 11.130 10.845 10.566 10.292 10.023 9.758 9.499 9.243 8.993 8.746 HClO,aq HClO(0) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 3 1.000 1 1.000 3 0.500 31 8.379 7.551 6.836 6.210 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.379 7.551 6.836 6.210 5.652 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.379 7.551 6.836 6.210 5.652 5.149 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.379 7.551 6.836 6.209 5.652 5.149 4.688 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.379 7.551 6.836 6.209 5.652 5.149 4.689 4.259 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.378 7.550 6.835 6.209 5.652 5.149 4.689 4.260 3.853 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.378 7.550 6.835 6.208 5.652 5.149 4.689 4.261 3.854 3.461 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.377 7.549 6.834 6.208 5.651 5.149 4.690 4.262 3.856 3.464 3.072 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.375 7.547 6.833 6.207 5.651 5.149 4.690 4.263 3.859 3.468 3.079 2.675 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.373 7.545 6.831 6.206 5.650 5.149 4.691 4.265 3.862 3.473 3.087 2.689 2.253 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.370 7.543 6.829 6.204 5.649 5.149 4.692 4.267 3.866 3.479 3.097 2.706 2.282 1.779 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.367 7.539 6.826 6.202 5.648 5.149 4.693 4.270 3.871 3.487 3.110 2.726 2.317 1.846 1.170 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.364 7.537 6.824 6.200 5.647 5.149 4.694 4.272 3.874 3.493 3.119 2.741 2.341 1.890 1.287 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.360 7.533 6.820 6.198 5.645 5.148 4.695 4.274 3.879 3.501 3.132 2.760 2.374 1.946 1.408 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.356 7.529 6.817 6.195 5.644 5.148 4.695 4.277 3.884 3.509 3.143 2.779 2.403 1.995 1.502 -0.308 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.352 7.525 6.814 6.193 5.642 5.147 4.696 4.279 3.888 3.516 3.154 2.796 2.429 2.039 1.582 0.528 -0.018 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.347 7.521 6.810 6.190 5.640 5.147 4.697 4.281 3.892 3.522 3.164 2.811 2.454 2.077 1.650 0.766 0.453 0.024 -0.592 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.343 7.517 6.807 6.187 5.639 5.146 4.697 4.283 3.896 3.528 3.174 2.826 2.476 2.112 1.709 0.905 0.665 0.375 0.008 -0.465 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.338 7.513 6.803 6.185 5.637 5.145 4.698 4.285 3.900 3.534 3.183 2.839 2.496 2.144 1.761 1.004 0.799 0.567 0.295 -0.030 -0.425 -0.896 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.334 7.509 6.800 6.182 5.635 5.144 4.698 4.287 3.903 3.540 3.192 2.852 2.515 2.172 1.807 1.082 0.899 0.698 0.473 0.218 -0.078 -0.421 -0.815 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.329 7.504 6.796 6.179 5.633 5.143 4.698 4.288 3.906 3.545 3.200 2.864 2.532 2.198 1.848 1.146 0.978 0.797 0.600 0.384 0.142 -0.131 -0.437 -0.779 -1.152 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.324 7.500 6.793 6.176 5.631 5.142 4.698 4.290 3.909 3.550 3.207 2.875 2.548 2.221 1.884 1.201 1.044 0.877 0.699 0.507 0.298 0.068 -0.185 -0.463 -0.766 -1.091 -1.433 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.320 7.496 6.789 6.173 5.629 5.141 4.698 4.291 3.912 3.555 3.214 2.885 2.563 2.242 1.915 1.249 1.100 0.944 0.780 0.605 0.417 0.216 -0.003 -0.239 -0.494 -0.768 -1.057 -1.357 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.315 7.492 6.786 6.171 5.627 5.140 4.698 4.292 3.915 3.559 3.221 2.895 2.577 2.262 1.943 1.292 1.150 1.002 0.848 0.685 0.514 0.332 0.137 -0.071 -0.293 -0.529 -0.778 -1.038 -1.307 -1.580 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.310 7.487 6.782 6.168 5.625 5.139 4.698 4.293 3.917 3.564 3.227 2.904 2.589 2.279 1.968 1.331 1.194 1.053 0.907 0.754 0.595 0.427 0.250 0.062 -0.136 -0.345 -0.565 -0.794 -1.031 -1.274 -1.519 99999.999 99999.999 99999.999 99999.999 99999.999 8.305 7.483 6.778 6.165 5.623 5.137 4.698 4.294 3.919 3.568 3.233 2.912 2.601 2.295 1.990 1.366 1.234 1.098 0.959 0.814 0.664 0.507 0.343 0.171 -0.009 -0.198 -0.395 -0.601 -0.813 -1.031 -1.252 -1.474 -1.696 99999.999 99999.999 99999.999 8.300 7.478 6.774 6.162 5.620 5.136 4.697 4.295 3.922 3.571 3.239 2.920 2.612 2.310 2.009 1.398 1.270 1.140 1.005 0.867 0.725 0.577 0.423 0.263 0.097 -0.077 -0.257 -0.444 -0.637 -0.835 -1.036 -1.239 -1.442 -1.644 99999.999 99999.999 8.295 7.474 6.771 6.159 5.618 5.135 4.697 4.296 3.924 3.575 3.244 2.928 2.622 2.323 2.027 1.428 1.304 1.177 1.048 0.915 0.779 0.638 0.493 0.343 0.187 0.026 -0.141 -0.314 -0.491 -0.673 -0.858 -1.045 -1.232 -1.419 -1.605 -1.786 8.290 7.469 6.767 6.156 5.616 5.133 4.696 4.296 3.926 3.578 3.250 2.935 2.632 2.336 2.044 1.455 1.334 1.212 1.086 0.958 0.827 0.693 0.555 0.412 0.265 0.114 -0.042 -0.203 -0.368 -0.536 -0.707 -0.881 -1.056 -1.230 -1.403 -1.574 8.235 7.423 6.728 6.124 5.591 5.117 4.688 4.298 3.939 3.604 3.290 2.993 2.710 2.437 2.172 1.659 1.558 1.457 1.355 1.254 1.152 1.049 0.946 0.843 0.738 0.633 0.527 0.420 0.312 0.204 0.094 -0.016 -0.126 -0.237 -0.348 -0.459 8.175 7.373 6.686 6.089 5.564 5.096 4.676 4.294 3.943 3.619 3.317 3.032 2.763 2.506 2.259 1.790 1.699 1.609 1.519 1.430 1.341 1.252 1.164 1.076 0.988 0.900 0.812 0.724 0.636 0.548 0.461 0.373 0.285 0.197 0.109 0.021 8.112 7.321 6.642 6.053 5.534 5.073 4.660 4.285 3.942 3.626 3.333 3.059 2.800 2.556 2.322 1.883 1.799 1.716 1.633 1.552 1.471 1.391 1.311 1.232 1.154 1.076 0.998 0.921 0.844 0.767 0.690 0.614 0.538 0.462 0.387 0.311 8.045 7.267 6.597 6.015 5.503 5.048 4.641 4.272 3.936 3.628 3.342 3.077 2.827 2.592 2.369 1.953 1.874 1.796 1.719 1.643 1.568 1.493 1.420 1.347 1.275 1.203 1.133 1.062 0.992 0.923 0.854 0.785 0.717 0.649 0.581 0.514 7.977 7.212 6.551 5.975 5.470 5.022 4.620 4.257 3.927 3.625 3.346 3.088 2.846 2.619 2.404 2.007 1.932 1.858 1.785 1.713 1.642 1.572 1.503 1.435 1.368 1.301 1.235 1.170 1.105 1.041 0.977 0.914 0.851 0.789 0.727 0.665 7.906 7.155 6.503 5.935 5.436 4.993 4.597 4.240 3.915 3.619 3.346 3.094 2.858 2.638 2.431 2.049 1.977 1.906 1.837 1.768 1.701 1.635 1.569 1.505 1.441 1.378 1.316 1.255 1.194 1.134 1.074 1.015 0.956 0.898 0.840 0.783 7.834 7.098 6.454 5.893 5.401 4.964 4.573 4.221 3.901 3.610 3.343 3.096 2.866 2.652 2.451 2.082 2.013 1.945 1.878 1.813 1.748 1.685 1.622 1.561 1.500 1.440 1.381 1.323 1.265 1.208 1.152 1.096 1.040 0.986 0.931 0.877 99999.999 7.039 6.405 5.851 5.364 4.933 4.547 4.200 3.886 3.599 3.336 3.094 2.870 2.661 2.466 2.108 2.041 1.976 1.912 1.848 1.786 1.725 1.666 1.606 1.548 1.491 1.435 1.379 1.324 1.269 1.215 1.162 1.109 1.057 1.005 0.954 ClO- ClO(-) P-T:All Charge =-1. Radius(Å) = 1.81 Alk. = 0.000 Ref: Shock07 4 0.250 1 1.000 3 0.250 4 -0.250 6 54.203 49.681 45.840 42.536 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 54.203 49.681 45.840 42.536 39.663 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 54.203 49.680 45.839 42.536 39.663 37.140 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 54.202 49.680 45.839 42.535 39.663 37.139 34.903 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 54.201 49.679 45.838 42.534 39.662 37.138 34.902 32.905 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 54.199 49.677 45.836 42.533 39.660 37.137 34.901 32.904 31.107 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 54.196 49.674 45.833 42.531 39.658 37.135 34.899 32.902 31.105 29.477 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 54.193 49.670 45.830 42.527 39.655 37.132 34.897 32.900 31.103 29.476 27.990 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 54.187 49.665 45.825 42.522 39.651 37.128 34.893 32.897 31.101 29.473 27.989 26.623 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 54.180 49.658 45.818 42.516 39.645 37.123 34.888 32.892 31.097 29.470 27.987 26.622 25.355 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 54.171 49.649 45.809 42.508 39.637 37.116 34.882 32.887 31.092 29.466 27.984 26.621 25.358 24.167 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 54.159 49.637 45.798 42.498 39.628 37.107 34.874 32.879 31.085 29.461 27.980 26.620 25.360 24.178 23.025 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 54.150 49.628 45.790 42.490 39.620 37.100 34.867 32.874 31.080 29.457 27.977 26.618 25.361 24.185 23.051 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 54.137 49.615 45.777 42.478 39.609 37.090 34.858 32.865 31.073 29.451 27.972 26.616 25.363 24.192 23.076 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 54.125 49.602 45.765 42.467 39.599 37.080 34.849 32.857 31.066 29.445 27.968 26.613 25.363 24.198 23.093 20.861 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 54.112 49.590 45.753 42.455 39.588 37.070 34.840 32.849 31.059 29.439 27.963 26.611 25.363 24.202 23.107 21.082 20.616 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 54.099 49.577 45.741 42.444 39.578 37.061 34.831 32.841 31.052 29.433 27.958 26.607 25.362 24.205 23.118 21.140 20.737 20.313 19.847 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 54.087 49.564 45.729 42.433 39.567 37.051 34.823 32.833 31.045 29.426 27.953 26.604 25.361 24.208 23.127 21.171 20.788 20.401 20.002 19.583 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 54.074 49.552 45.717 42.422 39.557 37.041 34.814 32.825 31.038 29.420 27.948 26.600 25.359 24.209 23.134 21.192 20.819 20.447 20.074 19.694 19.304 18.901 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 54.062 49.540 45.705 42.410 39.546 37.032 34.805 32.817 31.030 29.414 27.943 26.596 25.357 24.210 23.139 21.206 20.839 20.476 20.115 19.754 19.391 19.022 18.647 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 54.050 49.527 45.694 42.399 39.536 37.022 34.796 32.809 31.023 29.408 27.938 26.592 25.355 24.210 23.143 21.217 20.854 20.497 20.144 19.793 19.444 19.094 18.742 18.388 18.033 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 54.037 49.515 45.682 42.388 39.526 37.013 34.787 32.801 31.016 29.401 27.932 26.588 25.352 24.210 23.146 21.226 20.866 20.512 20.164 19.820 19.480 19.141 18.804 18.466 18.129 17.793 17.458 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 54.025 49.503 45.670 42.378 39.516 37.003 34.779 32.793 31.009 29.395 27.927 26.584 25.350 24.209 23.148 21.233 20.875 20.525 20.180 19.841 19.506 19.175 18.847 18.521 18.196 17.873 17.553 17.235 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 54.013 49.491 45.659 42.367 39.506 36.994 34.770 32.785 31.002 29.389 27.922 26.580 25.346 24.207 23.149 21.238 20.883 20.534 20.192 19.857 19.526 19.201 18.879 18.560 18.245 17.932 17.621 17.314 17.011 16.711 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 54.001 49.479 45.647 42.356 39.496 36.985 34.762 32.777 30.995 29.382 27.916 26.575 25.343 24.205 23.149 21.243 20.889 20.542 20.203 19.870 19.542 19.220 18.903 18.590 18.281 17.975 17.673 17.374 17.079 16.787 16.501 99999.999 99999.999 99999.999 99999.999 99999.999 53.989 49.467 45.636 42.345 39.486 36.976 34.753 32.770 30.988 29.376 27.911 26.571 25.340 24.203 23.149 21.246 20.893 20.548 20.211 19.880 19.555 19.236 18.923 18.614 18.310 18.009 17.713 17.420 17.131 16.847 16.566 16.291 16.020 99999.999 99999.999 99999.999 53.978 49.455 45.625 42.335 39.476 36.966 34.744 32.762 30.980 29.370 27.905 26.566 25.336 24.201 23.148 21.249 20.897 20.554 20.218 19.889 19.566 19.250 18.939 18.633 18.333 18.036 17.744 17.457 17.173 16.894 16.619 16.348 16.082 15.822 99999.999 99999.999 53.966 49.443 45.613 42.324 39.466 36.957 34.736 32.754 30.973 29.363 27.899 26.561 25.332 24.198 23.147 21.251 20.901 20.558 20.223 19.896 19.575 19.261 18.952 18.649 18.351 18.058 17.770 17.486 17.207 16.932 16.661 16.395 16.133 15.877 15.625 15.379 53.954 49.432 45.602 42.314 39.456 36.948 34.727 32.746 30.966 29.357 27.894 26.557 25.328 24.195 23.145 21.253 20.903 20.562 20.228 19.902 19.583 19.270 18.963 18.662 18.367 18.077 17.791 17.511 17.235 16.963 16.696 16.433 16.175 15.922 15.674 15.430 53.841 49.318 45.493 42.211 39.360 36.858 34.644 32.670 30.896 29.293 27.837 26.507 25.286 24.162 23.121 21.252 20.908 20.573 20.246 19.928 19.617 19.313 19.016 18.726 18.443 18.165 17.894 17.628 17.367 17.112 16.862 16.617 16.376 16.140 15.909 15.682 53.733 49.208 45.388 42.112 39.267 36.772 34.564 32.595 30.827 29.230 27.780 26.455 25.241 24.122 23.088 21.235 20.894 20.563 20.240 19.925 19.618 19.318 19.026 18.741 18.462 18.190 17.923 17.663 17.408 17.159 16.915 16.676 16.442 16.212 15.987 15.767 53.628 49.103 45.287 42.016 39.177 36.688 34.485 32.522 30.759 29.167 27.722 26.403 25.194 24.080 23.052 21.210 20.872 20.542 20.222 19.910 19.605 19.309 19.019 18.737 18.461 18.192 17.928 17.671 17.420 17.174 16.933 16.698 16.467 16.241 16.020 15.804 53.527 49.001 45.189 41.923 39.090 36.606 34.408 32.450 30.692 29.105 27.665 26.350 25.146 24.037 23.013 21.180 20.844 20.517 20.198 19.888 19.586 19.291 19.004 18.723 18.450 18.183 17.922 17.667 17.418 17.174 16.936 16.703 16.475 16.251 16.033 15.818 53.429 48.901 45.093 41.832 39.004 36.525 34.333 32.379 30.626 29.044 27.608 26.297 25.097 23.992 22.972 21.148 20.813 20.488 20.171 19.862 19.562 19.269 18.983 18.704 18.432 18.167 17.908 17.655 17.407 17.166 16.929 16.698 16.472 16.250 16.033 15.821 53.334 48.803 44.999 41.743 38.920 36.446 34.259 32.310 30.561 28.983 27.551 26.244 25.048 23.947 22.931 21.113 20.780 20.456 20.141 19.834 19.534 19.243 18.959 18.681 18.411 18.147 17.889 17.638 17.392 17.151 16.917 16.687 16.462 16.242 16.026 15.815 53.240 48.708 44.906 41.656 38.838 36.369 34.186 32.241 30.497 28.923 27.494 26.192 24.998 23.901 22.888 21.078 20.746 20.423 20.109 19.803 19.505 19.215 18.932 18.656 18.387 18.124 17.868 17.617 17.373 17.134 16.900 16.671 16.448 16.229 16.015 15.805 99999.999 48.614 44.815 41.569 38.756 36.292 34.114 32.173 30.433 28.863 27.438 26.139 24.949 23.855 22.845 21.041 20.710 20.389 20.076 19.771 19.474 19.185 18.903 18.629 18.361 18.099 17.844 17.594 17.351 17.113 16.880 16.653 16.430 16.212 15.999 15.791 ClO- ClO(-) P-T:All Charge =-1. Radius(Å) = 1.81 Alk. = 0.000 Ref: Shock07 2 1.000 3 0.500 31 16.178 15.101 14.230 13.508 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.178 15.101 14.230 13.508 12.901 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.178 15.101 14.229 13.507 12.901 12.385 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.176 15.099 14.228 13.506 12.899 12.384 11.943 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.174 15.097 14.226 13.504 12.897 12.382 11.941 11.561 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.170 15.093 14.222 13.501 12.894 12.379 11.938 11.558 11.229 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.164 15.088 14.217 13.496 12.889 12.375 11.934 11.554 11.225 10.941 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.156 15.080 14.209 13.488 12.883 12.368 11.927 11.548 11.219 10.935 10.691 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.145 15.068 14.198 13.478 12.873 12.359 11.919 11.539 11.211 10.927 10.683 10.475 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.129 15.054 14.184 13.465 12.861 12.347 11.907 11.528 11.201 10.917 10.672 10.463 10.292 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.109 15.034 14.166 13.448 12.844 12.331 11.892 11.514 11.187 10.903 10.658 10.449 10.275 10.146 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.084 15.009 14.142 13.425 12.823 12.311 11.873 11.495 11.169 10.885 10.641 10.431 10.255 10.118 10.058 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.064 14.990 14.124 13.408 12.807 12.296 11.858 11.481 11.155 10.872 10.627 10.416 10.239 10.099 10.016 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.036 14.963 14.098 13.383 12.783 12.274 11.837 11.461 11.135 10.853 10.608 10.397 10.218 10.073 9.974 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.008 14.936 14.072 13.359 12.760 12.252 11.816 11.441 11.116 10.833 10.589 10.377 10.197 10.049 9.940 10.192 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.980 14.908 14.047 13.335 12.737 12.230 11.795 11.421 11.096 10.815 10.570 10.358 10.177 10.027 9.911 9.877 9.991 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.952 14.882 14.021 13.311 12.714 12.208 11.775 11.401 11.077 10.796 10.551 10.340 10.158 10.005 9.884 9.778 9.809 9.881 10.006 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.924 14.855 13.996 13.287 12.692 12.187 11.754 11.381 11.058 10.777 10.533 10.321 10.139 9.985 9.860 9.719 9.723 9.747 9.798 9.879 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.897 14.828 13.970 13.263 12.669 12.165 11.734 11.362 11.039 10.759 10.515 10.303 10.120 9.965 9.837 9.676 9.667 9.670 9.689 9.726 9.784 9.860 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.870 14.802 13.945 13.239 12.647 12.144 11.713 11.342 11.020 10.741 10.497 10.285 10.102 9.946 9.815 9.640 9.624 9.616 9.618 9.633 9.662 9.705 9.761 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.842 14.775 13.920 13.216 12.624 12.123 11.693 11.323 11.002 10.723 10.479 10.268 10.084 9.927 9.795 9.609 9.588 9.573 9.566 9.568 9.580 9.602 9.635 9.678 9.729 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.815 14.749 13.896 13.192 12.602 12.102 11.673 11.304 10.983 10.705 10.462 10.250 10.067 9.909 9.775 9.582 9.557 9.537 9.524 9.518 9.519 9.528 9.546 9.572 9.606 9.645 9.688 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.788 14.723 13.871 13.169 12.580 12.081 11.653 11.285 10.965 10.687 10.445 10.233 10.049 9.891 9.756 9.556 9.529 9.506 9.489 9.477 9.471 9.471 9.479 9.493 9.514 9.541 9.572 9.607 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.761 14.697 13.847 13.146 12.559 12.060 11.634 11.266 10.947 10.669 10.427 10.216 10.032 9.873 9.737 9.533 9.504 9.478 9.458 9.442 9.431 9.425 9.425 9.431 9.443 9.460 9.481 9.506 9.534 9.563 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.735 14.672 13.822 13.123 12.537 12.040 11.614 11.247 10.929 10.652 10.410 10.199 10.015 9.856 9.719 9.511 9.480 9.453 9.430 9.411 9.396 9.386 9.381 9.380 9.385 9.394 9.408 9.425 9.446 9.468 9.492 99999.999 99999.999 99999.999 99999.999 99999.999 15.708 14.646 13.798 13.100 12.515 12.019 11.595 11.228 10.911 10.635 10.393 10.183 9.999 9.839 9.702 9.490 9.458 9.429 9.404 9.383 9.365 9.352 9.342 9.337 9.337 9.340 9.348 9.359 9.373 9.389 9.408 9.428 9.448 99999.999 99999.999 99999.999 15.682 14.621 13.774 13.077 12.494 11.999 11.575 11.210 10.893 10.617 10.377 10.166 9.982 9.822 9.685 9.470 9.437 9.407 9.380 9.357 9.337 9.321 9.309 9.300 9.295 9.294 9.297 9.303 9.312 9.323 9.337 9.352 9.369 9.386 99999.999 99999.999 15.655 14.595 13.750 13.055 12.472 11.979 11.556 11.191 10.875 10.600 10.360 10.150 9.966 9.806 9.668 9.451 9.417 9.386 9.358 9.333 9.312 9.293 9.279 9.267 9.259 9.254 9.253 9.255 9.259 9.266 9.276 9.287 9.300 9.313 9.328 9.342 15.629 14.570 13.726 13.032 12.451 11.958 11.537 11.173 10.858 10.583 10.343 10.133 9.950 9.790 9.651 9.432 9.398 9.366 9.337 9.311 9.288 9.268 9.251 9.237 9.227 9.219 9.214 9.213 9.214 9.217 9.223 9.231 9.240 9.250 9.262 9.273 15.372 14.323 13.493 12.813 12.244 11.762 11.350 10.995 10.687 10.419 10.184 9.978 9.797 9.638 9.498 9.270 9.232 9.196 9.162 9.130 9.101 9.073 9.048 9.024 9.002 8.982 8.964 8.948 8.933 8.920 8.908 8.898 8.889 8.882 8.876 8.871 15.122 14.085 13.269 12.602 12.045 11.574 11.172 10.825 10.524 10.262 10.033 9.831 9.653 9.497 9.359 9.131 9.092 9.055 9.020 8.987 8.955 8.926 8.898 8.872 8.847 8.824 8.802 8.782 8.763 8.745 8.729 8.714 8.700 8.687 8.675 8.664 14.880 13.854 13.052 12.398 11.853 11.393 11.000 10.661 10.368 10.112 9.888 9.691 9.517 9.364 9.229 9.003 8.965 8.928 8.893 8.859 8.828 8.798 8.769 8.742 8.717 8.693 8.670 8.648 8.628 8.609 8.590 8.574 8.558 8.543 8.529 8.516 14.642 13.628 12.840 12.199 11.666 11.216 10.833 10.502 10.216 9.967 9.748 9.556 9.387 9.237 9.105 8.884 8.845 8.809 8.774 8.741 8.710 8.680 8.652 8.625 8.599 8.575 8.552 8.530 8.509 8.489 8.471 8.453 8.437 8.421 8.406 8.392 14.409 13.408 12.633 12.005 11.484 11.044 10.670 10.348 10.068 9.825 9.612 9.425 9.260 9.115 8.986 8.769 8.732 8.696 8.663 8.630 8.599 8.570 8.542 8.515 8.490 8.466 8.443 8.421 8.401 8.381 8.362 8.345 8.328 8.312 8.297 8.283 14.179 13.191 12.430 11.815 11.305 10.876 10.510 10.196 9.924 9.687 9.480 9.298 9.138 8.996 8.870 8.660 8.623 8.588 8.555 8.524 8.494 8.465 8.437 8.411 8.387 8.363 8.340 8.319 8.299 8.279 8.261 8.244 8.227 8.211 8.196 8.182 13.952 12.978 12.231 11.629 11.130 10.711 10.354 10.048 9.783 9.552 9.351 9.174 9.018 8.880 8.758 8.553 8.518 8.484 8.452 8.421 8.392 8.364 8.337 8.312 8.287 8.264 8.243 8.222 8.202 8.183 8.165 8.148 8.132 8.116 8.102 8.088 99999.999 12.767 12.035 11.445 10.957 10.548 10.200 9.902 9.644 9.420 9.224 9.052 8.900 8.766 8.648 8.449 8.415 8.382 8.351 8.321 8.293 8.266 8.240 8.215 8.192 8.169 8.148 8.128 8.109 8.090 8.073 8.056 8.041 8.026 8.012 7.998 HClO2,aq HClO2 P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 3 1.000 1 1.000 3 1.000 31 23.169 21.129 19.402 17.921 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.169 21.129 19.402 17.921 16.633 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.169 21.129 19.402 17.921 16.633 15.499 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.169 21.129 19.402 17.921 16.633 15.499 14.489 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.169 21.128 19.402 17.920 16.633 15.499 14.489 13.579 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.168 21.128 19.401 17.920 16.632 15.499 14.490 13.580 12.749 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.168 21.127 19.401 17.920 16.632 15.499 14.490 13.580 12.750 11.981 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.167 21.126 19.400 17.919 16.632 15.499 14.490 13.581 12.752 11.984 11.258 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.166 21.125 19.399 17.918 16.631 15.499 14.491 13.583 12.754 11.987 11.264 10.561 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.164 21.123 19.397 17.917 16.630 15.499 14.491 13.584 12.757 11.992 11.272 10.574 9.872 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.162 21.121 19.395 17.915 16.629 15.498 14.492 13.586 12.761 11.998 11.281 10.591 9.900 9.159 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.159 21.117 19.392 17.913 16.628 15.498 14.493 13.589 12.765 12.006 11.294 10.610 9.933 9.223 8.339 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.156 21.115 19.390 17.911 16.627 15.498 14.493 13.590 12.769 12.011 11.302 10.624 9.957 9.266 8.451 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.152 21.111 19.386 17.908 16.625 15.497 14.494 13.593 12.773 12.019 11.314 10.643 9.988 9.320 8.568 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.148 21.107 19.383 17.905 16.623 15.496 14.494 13.595 12.777 12.026 11.325 10.661 10.016 9.368 8.659 6.545 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.144 21.103 19.379 17.902 16.621 15.495 14.495 13.597 12.781 12.032 11.336 10.677 10.042 9.410 8.736 7.333 6.743 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.140 21.098 19.375 17.899 16.619 15.494 14.495 13.598 12.785 12.038 11.345 10.692 10.065 9.447 8.802 7.558 7.187 6.710 6.055 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.135 21.094 19.371 17.896 16.616 15.492 14.495 13.600 12.788 12.044 11.354 10.706 10.087 9.481 8.860 7.689 7.387 7.041 6.624 6.108 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.130 21.089 19.367 17.893 16.614 15.491 14.495 13.601 12.791 12.049 11.362 10.719 10.106 9.511 8.910 7.783 7.515 7.223 6.896 6.521 6.081 5.569 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.125 21.085 19.363 17.890 16.611 15.490 14.494 13.602 12.794 12.054 11.370 10.731 10.124 9.539 8.955 7.857 7.609 7.347 7.065 6.755 6.410 6.021 5.584 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.120 21.080 19.359 17.886 16.609 15.488 14.494 13.603 12.796 12.059 11.378 10.742 10.140 9.563 8.994 7.918 7.684 7.441 7.185 6.913 6.618 6.297 5.945 5.561 5.148 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.115 21.075 19.355 17.883 16.606 15.486 14.493 13.604 12.799 12.063 11.384 10.752 10.156 9.586 9.029 7.970 7.747 7.517 7.279 7.030 6.766 6.486 6.185 5.861 5.516 5.150 4.770 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.109 21.070 19.350 17.879 16.603 15.485 14.493 13.604 12.801 12.067 11.391 10.761 10.169 9.606 9.059 8.016 7.800 7.581 7.356 7.123 6.880 6.626 6.358 6.074 5.775 5.459 5.130 4.791 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.104 21.065 19.346 17.875 16.601 15.483 14.492 13.605 12.803 12.071 11.397 10.770 10.182 9.624 9.086 8.057 7.848 7.636 7.420 7.199 6.972 6.736 6.491 6.235 5.967 5.687 5.396 5.096 4.790 4.480 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.098 21.060 19.342 17.872 16.598 15.481 14.491 13.605 12.805 12.074 11.403 10.779 10.194 9.640 9.109 8.093 7.890 7.684 7.476 7.265 7.049 6.827 6.598 6.361 6.116 5.862 5.600 5.329 5.053 4.774 4.492 99999.999 99999.999 99999.999 99999.999 99999.999 23.092 21.054 19.337 17.868 16.595 15.479 14.490 13.605 12.806 12.078 11.408 10.786 10.205 9.655 9.130 8.127 7.928 7.728 7.526 7.322 7.115 6.903 6.687 6.465 6.237 6.002 5.761 5.514 5.261 5.005 4.747 4.490 4.234 99999.999 99999.999 99999.999 23.086 21.049 19.332 17.864 16.592 15.477 14.489 13.605 12.808 12.081 11.413 10.794 10.215 9.669 9.149 8.157 7.962 7.767 7.571 7.373 7.173 6.970 6.763 6.553 6.337 6.117 5.893 5.663 5.429 5.192 4.954 4.714 4.476 4.241 99999.999 99999.999 23.080 21.043 19.328 17.860 16.589 15.474 14.488 13.605 12.809 12.084 11.417 10.800 10.224 9.682 9.166 8.186 7.994 7.803 7.611 7.418 7.224 7.028 6.829 6.628 6.423 6.215 6.003 5.787 5.568 5.347 5.124 4.900 4.677 4.456 4.237 4.024 23.074 21.038 19.323 17.856 16.586 15.472 14.486 13.605 12.810 12.086 11.422 10.807 10.233 9.694 9.181 8.212 8.023 7.835 7.647 7.459 7.270 7.080 6.888 6.694 6.498 6.299 6.097 5.893 5.686 5.477 5.267 5.056 4.846 4.636 4.430 4.226 23.004 20.978 19.271 17.813 16.550 15.446 14.469 13.598 12.814 12.104 11.454 10.856 10.302 9.785 9.300 8.404 8.234 8.067 7.902 7.739 7.578 7.418 7.260 7.104 6.948 6.793 6.639 6.486 6.334 6.182 6.031 5.881 5.732 5.583 5.436 5.290 22.923 20.911 19.214 17.764 16.510 15.413 14.445 13.583 12.809 12.108 11.471 10.886 10.346 9.845 9.377 8.524 8.364 8.208 8.054 7.903 7.755 7.609 7.465 7.323 7.184 7.046 6.909 6.775 6.641 6.510 6.379 6.250 6.122 5.996 5.871 5.747 22.835 20.838 19.153 17.712 16.466 15.377 14.416 13.562 12.796 12.105 11.476 10.902 10.373 9.885 9.430 8.607 8.454 8.305 8.158 8.015 7.874 7.737 7.601 7.469 7.338 7.210 7.083 6.959 6.836 6.715 6.596 6.478 6.362 6.248 6.134 6.022 22.739 20.761 19.087 17.656 16.418 15.337 14.383 13.536 12.778 12.094 11.474 10.909 10.389 9.911 9.467 8.667 8.519 8.375 8.234 8.096 7.961 7.829 7.700 7.573 7.449 7.327 7.207 7.089 6.974 6.860 6.748 6.638 6.529 6.422 6.317 6.212 22.638 20.680 19.019 17.597 16.368 15.293 14.347 13.507 12.755 12.079 11.466 10.908 10.397 9.926 9.491 8.710 8.567 8.426 8.289 8.156 8.025 7.898 7.773 7.651 7.531 7.414 7.300 7.187 7.076 6.968 6.861 6.756 6.653 6.551 6.451 6.353 22.533 20.596 18.948 17.536 16.315 15.248 14.308 13.475 12.729 12.059 11.453 10.902 10.398 9.935 9.507 8.742 8.602 8.465 8.331 8.201 8.074 7.950 7.829 7.711 7.595 7.482 7.371 7.262 7.155 7.051 6.948 6.847 6.748 6.651 6.555 6.460 22.424 20.509 18.875 17.473 16.260 15.200 14.268 13.440 12.701 12.037 11.436 10.891 10.393 9.937 9.516 8.765 8.627 8.493 8.362 8.235 8.111 7.990 7.872 7.757 7.644 7.534 7.426 7.320 7.217 7.115 7.016 6.918 6.823 6.728 6.636 6.545 99999.999 20.421 18.799 17.408 16.203 15.151 14.225 13.403 12.670 12.011 11.417 10.877 10.385 9.934 9.519 8.780 8.645 8.513 8.385 8.260 8.139 8.020 7.905 7.792 7.682 7.574 7.469 7.366 7.265 7.167 7.070 6.975 6.882 6.790 6.701 6.612 HClO2,aq HClO2 P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 4 1.500 1 1.000 3 0.500 4 -0.500 6 99.219 90.287 82.622 75.978 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99.219 90.287 82.622 75.978 70.157 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99.219 90.288 82.623 75.978 70.158 65.008 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99.221 90.289 82.624 75.979 70.159 65.009 60.410 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99.223 90.292 82.626 75.981 70.161 65.011 60.412 56.268 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99.227 90.295 82.629 75.985 70.164 65.015 60.416 56.271 52.504 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99.232 90.300 82.634 75.990 70.169 65.020 60.421 56.277 52.510 49.053 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99.240 90.308 82.641 75.997 70.176 65.027 60.429 56.286 52.520 49.064 45.856 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99.251 90.318 82.651 76.006 70.186 65.037 60.439 56.297 52.533 49.079 45.875 42.857 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99.266 90.332 82.664 76.019 70.199 65.050 60.453 56.312 52.550 49.099 45.900 42.892 39.998 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99.285 90.350 82.682 76.036 70.216 65.067 60.471 56.332 52.571 49.125 45.932 42.936 40.065 37.200 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99.310 90.373 82.704 76.057 70.237 65.089 60.494 56.356 52.599 49.157 45.972 42.989 40.144 37.342 34.273 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99.329 90.390 82.720 76.074 70.253 65.106 60.511 56.375 52.620 49.181 46.002 43.028 40.201 37.437 34.521 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99.355 90.415 82.744 76.097 70.277 65.130 60.536 56.402 52.650 49.215 46.044 43.082 40.277 37.558 34.772 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99.382 90.440 82.768 76.121 70.300 65.153 60.561 56.428 52.679 49.249 46.083 43.133 40.347 37.665 34.967 27.883 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99.408 90.465 82.792 76.143 70.323 65.176 60.585 56.454 52.707 49.281 46.122 43.181 40.413 37.761 35.130 29.742 27.994 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99.434 90.489 82.815 76.166 70.345 65.199 60.609 56.479 52.734 49.312 46.158 43.227 40.473 37.847 35.270 30.280 29.043 27.573 25.737 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99.459 90.513 82.838 76.188 70.367 65.222 60.632 56.504 52.761 49.342 46.194 43.271 40.530 37.927 35.394 30.592 29.517 28.349 27.034 25.515 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99.485 90.537 82.860 76.210 70.389 65.244 60.655 56.528 52.788 49.372 46.228 43.313 40.584 38.000 35.504 30.815 29.818 28.777 27.666 26.456 25.120 23.651 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99.510 90.560 82.883 76.232 70.411 65.266 60.677 56.552 52.814 49.401 46.262 43.353 40.634 38.067 35.602 30.989 30.040 29.068 28.059 26.998 25.867 24.654 23.356 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99.535 90.583 82.905 76.254 70.432 65.287 60.700 56.575 52.839 49.429 46.294 43.391 40.682 38.130 35.691 31.135 30.217 29.289 28.341 27.363 26.346 25.280 24.158 22.980 21.755 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99.559 90.606 82.927 76.275 70.453 65.309 60.722 56.599 52.864 49.456 46.325 43.428 40.727 38.188 35.771 31.259 30.365 29.467 28.559 27.635 26.688 25.711 24.699 23.649 22.562 21.446 20.310 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99.583 90.629 82.949 76.296 70.474 65.330 60.743 56.621 52.888 49.483 46.356 43.463 40.770 38.241 35.843 31.369 30.493 29.617 28.738 27.851 26.951 26.033 25.094 24.129 23.139 22.124 21.092 20.048 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99.607 90.652 82.970 76.317 70.495 65.350 60.765 56.644 52.912 49.510 46.385 43.498 40.811 38.292 35.909 31.468 30.606 29.748 28.890 28.030 27.163 26.287 25.398 24.493 23.570 22.631 21.677 20.712 19.743 18.776 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99.631 90.674 82.992 76.338 70.515 65.371 60.786 56.666 52.936 49.535 46.414 43.531 40.849 38.339 35.969 31.557 30.707 29.863 29.022 28.183 27.341 26.496 25.643 24.781 23.908 23.024 22.130 21.227 20.319 19.411 18.509 99999.999 99999.999 99999.999 99999.999 99999.999 99.655 90.696 83.013 76.359 70.536 65.391 60.807 56.688 52.959 49.561 46.442 43.563 40.887 38.383 36.024 31.639 30.799 29.966 29.140 28.317 27.495 26.673 25.848 25.018 24.183 23.340 22.491 21.636 20.778 19.919 19.064 18.215 17.377 99999.999 99999.999 99999.999 99.678 90.718 83.034 76.379 70.556 65.411 60.827 56.709 52.982 49.586 46.470 43.594 40.922 38.425 36.076 31.716 30.884 30.061 29.245 28.436 27.630 26.826 26.023 25.219 24.412 23.602 22.788 21.971 21.152 20.333 19.517 18.706 17.904 17.113 99999.999 99999.999 99.701 90.740 83.055 76.399 70.576 65.431 60.848 56.730 53.005 49.610 46.497 43.624 40.957 38.465 36.123 31.787 30.962 30.147 29.342 28.543 27.751 26.962 26.176 25.392 24.608 23.823 23.037 22.251 21.464 20.678 19.894 19.116 18.344 17.582 16.833 16.097 99.724 90.761 83.075 76.419 70.595 65.451 60.868 56.751 53.027 49.634 46.523 43.653 40.990 38.504 36.169 31.853 31.035 30.228 29.430 28.642 27.860 27.084 26.313 25.545 24.779 24.015 23.251 22.489 21.728 20.969 20.213 19.462 18.717 17.980 17.254 16.540 99.942 90.967 83.271 76.609 70.782 65.637 61.057 56.947 53.232 49.853 46.761 43.915 41.282 38.833 36.545 32.368 31.587 30.822 30.071 29.334 28.610 27.898 27.198 26.508 25.829 25.159 24.498 23.846 23.203 22.567 21.939 21.318 20.705 20.100 19.502 18.912 100.144 91.158 83.453 76.785 70.954 65.808 61.229 57.122 53.414 50.045 46.965 44.135 41.521 39.096 36.836 32.732 31.970 31.224 30.494 29.779 29.080 28.394 27.721 27.061 26.413 25.777 25.151 24.536 23.931 23.336 22.751 22.174 21.606 21.046 20.495 19.952 100.332 91.336 83.624 76.949 71.114 65.967 61.387 57.283 53.579 50.216 47.145 44.326 41.726 39.317 37.076 33.020 32.268 31.534 30.817 30.116 29.430 28.759 28.101 27.458 26.827 26.208 25.601 25.005 24.420 23.846 23.282 22.727 22.181 21.645 21.117 20.598 100.510 91.505 83.785 77.104 71.265 66.115 61.535 57.431 53.730 50.372 47.307 44.497 41.907 39.510 37.282 33.260 32.516 31.790 31.081 30.389 29.712 29.050 28.403 27.770 27.150 26.542 25.947 25.363 24.791 24.229 23.678 23.137 22.605 22.083 21.569 21.064 100.679 91.666 83.938 77.251 71.408 66.255 61.674 57.571 53.871 50.516 47.456 44.652 42.070 39.682 37.465 33.467 32.729 32.008 31.306 30.620 29.950 29.295 28.655 28.029 27.416 26.817 26.229 25.654 25.090 24.537 23.995 23.463 22.940 22.427 21.924 21.429 100.842 91.820 84.084 77.392 71.544 66.389 61.806 57.702 54.004 50.651 47.594 44.794 42.218 39.837 37.628 33.650 32.916 32.200 31.502 30.821 30.156 29.506 28.871 28.251 27.644 27.050 26.468 25.899 25.341 24.795 24.259 23.733 23.218 22.712 22.215 21.727 100.999 91.969 84.225 77.527 71.675 66.516 61.931 57.827 54.129 50.777 47.723 44.927 42.355 39.980 37.777 33.814 33.084 32.371 31.677 30.999 30.338 29.692 29.062 28.445 27.843 27.253 26.676 26.111 25.558 25.017 24.486 23.965 23.454 22.953 22.461 21.979 99999.999 92.113 84.361 77.656 71.800 66.639 62.052 57.946 54.248 50.897 47.845 45.051 42.483 40.112 37.915 33.964 33.236 32.526 31.835 31.160 30.502 29.860 29.232 28.619 28.020 27.433 26.860 26.299 25.750 25.211 24.684 24.167 23.660 23.163 22.675 22.197 ClO2- ClO2(-) P-T:All Charge =-1. Radius(Å) = 1.81 Alk. = 0.000 Ref: Shock07 2 1.000 3 1.000 31 24.959 23.108 21.610 20.373 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 24.959 23.108 21.610 20.373 19.336 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 24.959 23.107 21.609 20.372 19.336 18.459 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 24.958 23.106 21.608 20.371 19.335 18.458 17.711 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 24.956 23.104 21.606 20.369 19.333 18.457 17.710 17.069 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 24.953 23.101 21.603 20.366 19.331 18.454 17.707 17.066 16.515 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 24.948 23.097 21.599 20.362 19.327 18.451 17.704 17.063 16.511 16.036 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 24.941 23.090 21.593 20.356 19.321 18.445 17.698 17.058 16.506 16.031 15.622 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 24.932 23.081 21.584 20.348 19.313 18.438 17.691 17.051 16.499 16.024 15.615 15.269 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 24.920 23.069 21.573 20.337 19.303 18.428 17.682 17.042 16.490 16.015 15.606 15.258 14.973 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 24.904 23.054 21.558 20.323 19.289 18.415 17.669 17.030 16.479 16.003 15.594 15.245 14.956 14.748 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 24.884 23.033 21.538 20.304 19.272 18.398 17.653 17.014 16.463 15.988 15.578 15.228 14.936 14.712 14.637 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 24.868 23.017 21.523 20.290 19.258 18.385 17.641 17.002 16.452 15.976 15.566 15.215 14.921 14.689 14.561 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 24.845 22.995 21.502 20.270 19.239 18.367 17.623 16.985 16.435 15.960 15.550 15.198 14.900 14.661 14.498 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 24.822 22.972 21.480 20.249 19.219 18.348 17.605 16.968 16.418 15.944 15.533 15.180 14.881 14.636 14.454 15.384 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 24.799 22.950 21.459 20.229 19.200 18.330 17.588 16.951 16.402 15.927 15.517 15.164 14.863 14.614 14.421 14.593 14.922 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 24.776 22.927 21.437 20.209 19.181 18.312 17.570 16.934 16.386 15.911 15.501 15.147 14.845 14.593 14.393 14.369 14.484 14.700 15.037 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 24.753 22.905 21.416 20.188 19.162 18.293 17.553 16.918 16.369 15.895 15.485 15.131 14.828 14.574 14.368 14.248 14.294 14.388 14.545 14.773 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 24.730 22.882 21.395 20.168 19.143 18.275 17.536 16.901 16.353 15.880 15.469 15.115 14.811 14.555 14.346 14.166 14.179 14.220 14.299 14.421 14.588 14.792 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 24.707 22.860 21.373 20.148 19.124 18.257 17.519 16.884 16.337 15.864 15.454 15.099 14.795 14.537 14.325 14.105 14.098 14.112 14.149 14.215 14.313 14.443 14.598 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 24.684 22.838 21.352 20.128 19.105 18.239 17.501 16.868 16.321 15.848 15.438 15.084 14.779 14.520 14.305 14.055 14.036 14.032 14.046 14.080 14.136 14.217 14.321 14.444 14.579 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 24.661 22.816 21.331 20.108 19.086 18.221 17.484 16.852 16.306 15.833 15.423 15.068 14.763 14.503 14.286 14.013 13.986 13.970 13.968 13.982 14.012 14.061 14.128 14.214 14.314 14.424 14.540 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 24.638 22.793 21.310 20.089 19.067 18.204 17.467 16.835 16.290 15.818 15.408 15.053 14.747 14.486 14.268 13.977 13.943 13.919 13.907 13.906 13.919 13.946 13.989 14.046 14.118 14.201 14.293 14.389 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 24.615 22.771 21.289 20.069 19.048 18.186 17.450 16.819 16.274 15.802 15.393 15.038 14.732 14.470 14.250 13.945 13.906 13.876 13.855 13.845 13.845 13.858 13.882 13.920 13.969 14.030 14.100 14.178 14.260 14.344 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 24.592 22.749 21.268 20.049 19.030 18.168 17.434 16.803 16.259 15.787 15.378 15.023 14.717 14.454 14.232 13.915 13.873 13.838 13.812 13.794 13.785 13.786 13.798 13.821 13.853 13.896 13.949 14.009 14.075 14.145 14.218 99999.999 99999.999 99999.999 99999.999 99999.999 24.569 22.727 21.247 20.029 19.011 18.151 17.417 16.787 16.243 15.772 15.363 15.008 14.701 14.438 14.215 13.889 13.843 13.805 13.773 13.750 13.734 13.727 13.729 13.740 13.760 13.790 13.827 13.873 13.924 13.981 14.042 14.106 14.170 99999.999 99999.999 99999.999 24.546 22.705 21.227 20.010 18.993 18.133 17.400 16.771 16.228 15.757 15.349 14.994 14.686 14.422 14.198 13.864 13.816 13.774 13.739 13.711 13.690 13.677 13.671 13.673 13.684 13.702 13.728 13.761 13.801 13.846 13.896 13.949 14.004 14.061 99999.999 99999.999 24.523 22.683 21.206 19.990 18.974 18.116 17.383 16.755 16.213 15.742 15.334 14.979 14.672 14.407 14.181 13.841 13.791 13.746 13.708 13.676 13.651 13.633 13.621 13.616 13.619 13.629 13.645 13.668 13.698 13.733 13.773 13.816 13.863 13.912 13.962 14.013 24.500 22.661 21.185 19.971 18.956 18.098 17.367 16.739 16.197 15.728 15.320 14.965 14.657 14.392 14.165 13.819 13.767 13.721 13.680 13.645 13.616 13.594 13.577 13.567 13.563 13.566 13.575 13.590 13.611 13.637 13.668 13.703 13.742 13.783 13.827 13.871 24.271 22.443 20.980 19.778 18.774 17.927 17.204 16.584 16.048 15.583 15.179 14.826 14.519 14.251 14.018 13.645 13.584 13.527 13.474 13.425 13.380 13.338 13.301 13.267 13.236 13.209 13.185 13.165 13.148 13.134 13.122 13.114 13.109 13.106 13.106 13.108 24.041 22.228 20.779 19.590 18.597 17.759 17.045 16.433 15.904 15.444 15.045 14.695 14.390 14.123 13.889 13.508 13.444 13.384 13.327 13.274 13.224 13.177 13.134 13.093 13.055 13.020 12.988 12.958 12.930 12.905 12.882 12.862 12.843 12.827 12.812 12.800 23.812 22.015 20.581 19.405 18.424 17.596 16.890 16.285 15.763 15.310 14.915 14.570 14.267 14.002 13.770 13.388 13.323 13.262 13.204 13.149 13.097 13.049 13.003 12.959 12.919 12.880 12.845 12.811 12.780 12.751 12.723 12.698 12.675 12.653 12.633 12.615 23.584 21.804 20.385 19.222 18.253 17.435 16.738 16.141 15.625 15.178 14.788 14.447 14.149 13.887 13.656 13.276 13.212 13.150 13.092 13.037 12.985 12.935 12.888 12.844 12.802 12.763 12.726 12.691 12.658 12.627 12.598 12.571 12.545 12.521 12.499 12.478 23.355 21.594 20.191 19.042 18.084 17.276 16.588 15.999 15.490 15.048 14.664 14.328 14.033 13.775 13.547 13.171 13.106 13.045 12.987 12.932 12.880 12.831 12.784 12.739 12.697 12.658 12.620 12.584 12.551 12.519 12.490 12.461 12.435 12.410 12.387 12.365 23.126 21.385 19.999 18.863 17.917 17.119 16.441 15.859 15.357 14.921 14.542 14.211 13.920 13.665 13.441 13.069 13.005 12.945 12.887 12.833 12.781 12.732 12.685 12.641 12.599 12.560 12.522 12.487 12.453 12.421 12.391 12.363 12.336 12.311 12.288 12.265 22.898 21.177 19.808 18.686 17.752 16.964 16.294 15.720 15.225 14.796 14.422 14.095 13.809 13.558 13.337 12.970 12.907 12.848 12.791 12.737 12.686 12.637 12.591 12.548 12.506 12.467 12.430 12.394 12.361 12.329 12.300 12.271 12.245 12.220 12.196 12.174 99999.999 20.971 19.618 18.510 17.588 16.811 16.150 15.583 15.095 14.672 14.303 13.982 13.700 13.452 13.234 12.874 12.812 12.753 12.697 12.644 12.594 12.546 12.500 12.457 12.416 12.378 12.341 12.306 12.273 12.242 12.212 12.185 12.158 12.134 12.110 12.088 ClO3- ClO3(-) P-T:All Charge =-1. Radius(Å) = 1.81 Alk. = 0.000 Ref: Shock07 2 1.000 3 1.500 31 18.629 17.261 16.202 15.364 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.629 17.261 16.202 15.364 14.691 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.628 17.260 16.201 15.363 14.691 14.147 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.627 17.259 16.200 15.362 14.690 14.146 13.706 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.625 17.257 16.199 15.360 14.688 14.145 13.704 13.348 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.622 17.254 16.196 15.357 14.685 14.142 13.702 13.345 13.058 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.617 17.249 16.191 15.353 14.681 14.138 13.698 13.342 13.055 12.827 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.611 17.243 16.185 15.347 14.675 14.133 13.693 13.337 13.050 12.822 12.647 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.602 17.234 16.176 15.339 14.667 14.125 13.685 13.329 13.043 12.815 12.640 12.514 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.590 17.221 16.164 15.327 14.656 14.115 13.676 13.320 13.033 12.806 12.630 12.503 12.432 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.573 17.205 16.148 15.312 14.642 14.101 13.663 13.307 13.021 12.793 12.617 12.489 12.413 12.419 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.553 17.184 16.128 15.293 14.624 14.084 13.646 13.291 13.005 12.778 12.601 12.471 12.390 12.376 12.541 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.536 17.168 16.113 15.278 14.610 14.070 13.633 13.279 12.993 12.766 12.589 12.458 12.374 12.349 12.440 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.513 17.145 16.090 15.257 14.590 14.051 13.615 13.261 12.976 12.748 12.571 12.439 12.352 12.318 12.360 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.490 17.121 16.068 15.236 14.570 14.032 13.596 13.243 12.959 12.731 12.554 12.421 12.332 12.290 12.308 14.165 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.466 17.098 16.046 15.215 14.549 14.013 13.578 13.226 12.941 12.714 12.537 12.404 12.313 12.266 12.270 13.044 13.606 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.442 17.075 16.023 15.193 14.529 13.993 13.560 13.208 12.924 12.698 12.520 12.386 12.294 12.244 12.239 12.729 12.987 13.385 13.945 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.418 17.051 16.001 15.172 14.509 13.974 13.541 13.191 12.907 12.681 12.503 12.369 12.276 12.224 12.212 12.562 12.721 12.946 13.257 13.662 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.394 17.028 15.978 15.151 14.489 13.955 13.523 13.173 12.890 12.664 12.487 12.353 12.259 12.204 12.189 12.452 12.563 12.713 12.912 13.170 13.488 13.850 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.370 17.004 15.956 15.130 14.469 13.936 13.505 13.156 12.874 12.648 12.471 12.336 12.241 12.185 12.167 12.370 12.454 12.564 12.705 12.884 13.106 13.368 13.662 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.346 16.981 15.934 15.109 14.449 13.917 13.487 13.138 12.857 12.632 12.454 12.320 12.224 12.167 12.146 12.305 12.372 12.457 12.564 12.698 12.861 13.055 13.279 13.526 13.787 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.322 16.957 15.911 15.087 14.429 13.898 13.469 13.121 12.840 12.615 12.438 12.304 12.208 12.148 12.126 12.251 12.305 12.374 12.460 12.564 12.690 12.840 13.014 13.210 13.423 13.648 13.877 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.298 16.934 15.889 15.066 14.409 13.879 13.451 13.104 12.824 12.599 12.422 12.288 12.191 12.131 12.106 12.205 12.250 12.307 12.377 12.462 12.564 12.684 12.822 12.980 13.154 13.342 13.540 13.742 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.273 16.910 15.867 15.045 14.389 13.861 13.433 13.087 12.807 12.583 12.406 12.272 12.174 12.113 12.086 12.165 12.203 12.251 12.310 12.381 12.465 12.564 12.677 12.807 12.951 13.108 13.277 13.453 13.633 13.815 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.249 16.887 15.844 15.024 14.369 13.842 13.415 13.069 12.790 12.567 12.391 12.256 12.158 12.095 12.067 12.129 12.162 12.203 12.253 12.314 12.385 12.468 12.564 12.672 12.793 12.926 13.070 13.223 13.382 13.545 13.709 99999.999 99999.999 99999.999 99999.999 99999.999 18.224 16.863 15.822 15.003 14.349 13.823 13.397 13.052 12.774 12.551 12.375 12.240 12.142 12.078 12.048 12.096 12.125 12.161 12.204 12.257 12.318 12.389 12.471 12.563 12.667 12.781 12.905 13.037 13.177 13.322 13.471 13.622 13.772 99999.999 99999.999 99999.999 18.200 16.839 15.800 14.982 14.330 13.804 13.379 13.035 12.758 12.535 12.359 12.224 12.126 12.061 12.029 12.066 12.091 12.123 12.161 12.207 12.261 12.323 12.394 12.474 12.564 12.662 12.770 12.886 13.009 13.138 13.272 13.409 13.548 13.687 99999.999 99999.999 18.175 16.816 15.778 14.961 14.310 13.785 13.361 13.018 12.741 12.519 12.344 12.209 12.110 12.044 12.010 12.038 12.060 12.088 12.123 12.163 12.211 12.266 12.328 12.399 12.477 12.564 12.659 12.761 12.870 12.985 13.105 13.229 13.356 13.485 13.614 13.743 18.150 16.792 15.755 14.940 14.290 13.767 13.344 13.001 12.725 12.503 12.328 12.193 12.094 12.027 11.992 12.013 12.032 12.057 12.088 12.124 12.167 12.216 12.271 12.334 12.404 12.481 12.565 12.655 12.753 12.856 12.964 13.076 13.192 13.310 13.430 13.551 17.900 16.555 15.533 14.732 14.094 13.581 13.168 12.833 12.564 12.348 12.177 12.045 11.945 11.874 11.830 11.812 11.819 11.829 11.842 11.859 11.878 11.901 11.927 11.956 11.989 12.024 12.062 12.103 12.147 12.193 12.242 12.294 12.349 12.406 12.465 12.526 17.644 16.316 15.311 14.524 13.899 13.398 12.994 12.669 12.407 12.197 12.031 11.903 11.805 11.735 11.689 11.659 11.662 11.668 11.676 11.686 11.700 11.715 11.732 11.752 11.774 11.798 11.824 11.852 11.881 11.912 11.946 11.980 12.016 12.054 12.093 12.133 17.384 16.077 15.089 14.318 13.706 13.216 12.823 12.506 12.252 12.049 11.889 11.765 11.671 11.603 11.559 11.526 11.528 11.532 11.538 11.547 11.557 11.570 11.584 11.600 11.618 11.638 11.659 11.682 11.706 11.732 11.759 11.787 11.816 11.847 11.878 11.911 17.120 15.837 14.868 14.113 13.514 13.036 12.653 12.345 12.099 11.903 11.749 11.630 11.540 11.476 11.434 11.404 11.405 11.409 11.414 11.422 11.432 11.443 11.457 11.472 11.488 11.506 11.525 11.546 11.568 11.591 11.615 11.641 11.667 11.694 11.723 11.752 16.854 15.596 14.647 13.908 13.324 12.858 12.485 12.186 11.947 11.758 11.611 11.497 11.412 11.352 11.313 11.287 11.289 11.293 11.299 11.307 11.316 11.328 11.341 11.355 11.371 11.389 11.407 11.427 11.448 11.470 11.494 11.518 11.543 11.569 11.596 11.624 16.585 15.355 14.427 13.705 13.134 12.680 12.317 12.028 11.797 11.615 11.474 11.366 11.286 11.230 11.194 11.174 11.177 11.181 11.188 11.196 11.206 11.218 11.232 11.246 11.262 11.280 11.298 11.318 11.339 11.361 11.384 11.408 11.433 11.458 11.485 11.512 16.314 15.113 14.206 13.501 12.945 12.503 12.151 11.870 11.648 11.473 11.338 11.236 11.161 11.109 11.078 11.064 11.067 11.073 11.080 11.090 11.101 11.113 11.127 11.142 11.159 11.176 11.195 11.216 11.237 11.259 11.282 11.306 11.331 11.356 11.383 11.410 99999.999 14.871 13.986 13.299 12.757 12.327 11.985 11.714 11.500 11.332 11.204 11.107 11.037 10.990 10.963 10.955 10.960 10.967 10.975 10.986 10.997 11.011 11.025 11.041 11.059 11.077 11.097 11.117 11.139 11.161 11.185 11.209 11.234 11.260 11.287 11.314 ClO4- ClO4(-) P-T:All Charge =-1. Radius(Å) = 1.81 Alk. = 0.000 Ref: Shock07 2 1.000 3 2.000 31 16.790 15.709 14.925 14.342 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.790 15.709 14.925 14.342 13.906 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.789 15.708 14.924 14.341 13.906 13.583 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.788 15.707 14.922 14.340 13.904 13.581 13.347 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.785 15.704 14.920 14.337 13.902 13.579 13.345 13.181 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.781 15.700 14.916 14.334 13.899 13.576 13.342 13.178 13.073 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.774 15.694 14.911 14.329 13.894 13.572 13.337 13.173 13.068 13.014 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.765 15.686 14.903 14.321 13.887 13.565 13.331 13.167 13.062 13.008 12.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.752 15.674 14.892 14.311 13.877 13.556 13.322 13.159 13.054 12.999 12.989 13.026 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.735 15.658 14.877 14.297 13.864 13.543 13.310 13.147 13.042 12.987 12.977 13.012 13.103 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.712 15.637 14.857 14.279 13.847 13.527 13.294 13.132 13.028 12.972 12.961 12.994 13.078 13.255 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.682 15.609 14.832 14.255 13.825 13.506 13.274 13.113 13.008 12.953 12.941 12.971 13.049 13.200 13.571 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.659 15.588 14.812 14.237 13.807 13.490 13.259 13.098 12.994 12.938 12.926 12.955 13.028 13.165 13.441 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.625 15.557 14.784 14.210 13.783 13.466 13.236 13.076 12.973 12.917 12.904 12.931 13.000 13.123 13.336 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.591 15.526 14.755 14.184 13.758 13.442 13.214 13.054 12.951 12.896 12.883 12.909 12.974 13.087 13.267 15.876 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.557 15.495 14.727 14.157 13.733 13.419 13.191 13.033 12.931 12.876 12.862 12.886 12.949 13.056 13.216 14.458 15.220 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.523 15.464 14.698 14.130 13.708 13.395 13.169 13.011 12.910 12.855 12.841 12.865 12.925 13.027 13.175 14.059 14.436 14.988 15.748 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.488 15.433 14.669 14.104 13.683 13.372 13.147 12.990 12.889 12.834 12.821 12.843 12.902 13.000 13.139 13.847 14.098 14.431 14.873 15.435 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.453 15.402 14.641 14.077 13.658 13.348 13.124 12.968 12.868 12.814 12.800 12.822 12.880 12.974 13.107 13.706 13.897 14.135 14.435 14.809 15.258 15.765 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.418 15.370 14.612 14.050 13.633 13.325 13.102 12.947 12.847 12.794 12.780 12.802 12.858 12.949 13.078 13.601 13.758 13.945 14.171 14.445 14.771 15.148 15.566 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.383 15.339 14.583 14.024 13.608 13.301 13.080 12.926 12.827 12.774 12.760 12.781 12.836 12.926 13.050 13.518 13.652 13.808 13.991 14.207 14.458 14.749 15.077 15.434 15.808 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.348 15.307 14.554 13.997 13.583 13.278 13.057 12.904 12.806 12.753 12.740 12.761 12.815 12.902 13.024 13.449 13.567 13.702 13.858 14.036 14.241 14.475 14.738 15.029 15.342 15.669 16.000 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.312 15.275 14.525 13.970 13.558 13.254 13.035 12.883 12.786 12.733 12.720 12.741 12.794 12.879 12.998 13.390 13.497 13.617 13.752 13.906 14.079 14.275 14.493 14.735 14.997 15.277 15.567 15.862 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.276 15.243 14.496 13.943 13.533 13.231 13.013 12.862 12.765 12.713 12.700 12.721 12.773 12.857 12.973 13.338 13.436 13.545 13.666 13.802 13.953 14.121 14.308 14.513 14.737 14.977 15.230 15.492 15.759 16.026 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.240 15.211 14.467 13.916 13.508 13.207 12.991 12.841 12.745 12.693 12.680 12.701 12.752 12.834 12.948 13.292 13.383 13.483 13.593 13.715 13.850 13.998 14.162 14.340 14.534 14.743 14.964 15.196 15.436 15.679 15.924 99999.999 99999.999 99999.999 99999.999 99999.999 16.204 15.179 14.438 13.890 13.483 13.184 12.968 12.819 12.724 12.674 12.661 12.681 12.732 12.812 12.923 13.250 13.335 13.428 13.530 13.642 13.764 13.898 14.043 14.202 14.373 14.557 14.752 14.958 15.173 15.393 15.618 15.843 16.068 99999.999 99999.999 99999.999 16.168 15.147 14.409 13.863 13.458 13.160 12.946 12.798 12.704 12.654 12.641 12.661 12.712 12.791 12.899 13.212 13.292 13.380 13.475 13.578 13.690 13.812 13.944 14.087 14.240 14.405 14.580 14.764 14.957 15.157 15.362 15.570 15.779 15.988 99999.999 99999.999 16.132 15.115 14.379 13.836 13.433 13.137 12.924 12.777 12.683 12.634 12.622 12.642 12.692 12.769 12.875 13.176 13.253 13.335 13.425 13.522 13.626 13.739 13.860 13.990 14.130 14.278 14.437 14.604 14.778 14.960 15.147 15.339 15.533 15.729 15.924 16.118 16.095 15.083 14.350 13.809 13.408 13.113 12.902 12.756 12.663 12.614 12.602 12.623 12.672 12.748 12.851 13.143 13.216 13.295 13.380 13.471 13.569 13.674 13.786 13.907 14.035 14.171 14.316 14.468 14.628 14.794 14.966 15.143 15.322 15.505 15.688 15.872 15.722 14.757 14.055 13.538 13.156 12.878 12.680 12.545 12.462 12.420 12.413 12.435 12.483 12.553 12.645 12.884 12.941 13.000 13.063 13.128 13.196 13.268 13.341 13.418 13.498 13.581 13.666 13.754 13.845 13.939 14.036 14.135 14.236 14.340 14.445 14.553 15.338 14.425 13.757 13.266 12.904 12.643 12.458 12.335 12.262 12.228 12.228 12.255 12.305 12.376 12.464 12.688 12.739 12.792 12.848 12.905 12.964 13.025 13.088 13.153 13.219 13.287 13.356 13.427 13.500 13.574 13.649 13.725 13.803 13.882 13.962 14.043 14.944 14.088 13.457 12.992 12.652 12.407 12.237 12.127 12.064 12.039 12.046 12.079 12.134 12.207 12.296 12.516 12.565 12.616 12.669 12.723 12.779 12.836 12.895 12.955 13.016 13.078 13.141 13.205 13.271 13.337 13.404 13.472 13.541 13.610 13.680 13.751 14.543 13.748 13.154 12.717 12.398 12.172 12.017 11.919 11.866 11.851 11.866 11.905 11.965 12.043 12.135 12.357 12.406 12.456 12.508 12.562 12.616 12.672 12.729 12.786 12.845 12.905 12.965 13.027 13.089 13.152 13.215 13.280 13.344 13.410 13.475 13.542 14.136 13.404 12.850 12.441 12.145 11.936 11.796 11.711 11.670 11.664 11.687 11.733 11.800 11.882 11.979 12.205 12.254 12.305 12.357 12.411 12.465 12.520 12.577 12.634 12.692 12.751 12.811 12.871 12.932 12.993 13.055 13.118 13.181 13.244 13.308 13.372 13.724 13.058 12.544 12.164 11.891 11.700 11.576 11.504 11.474 11.477 11.509 11.563 11.636 11.724 11.825 12.057 12.108 12.160 12.213 12.267 12.321 12.377 12.434 12.491 12.549 12.608 12.668 12.728 12.788 12.849 12.911 12.973 13.035 13.098 13.161 13.224 13.307 12.709 12.237 11.887 11.636 11.465 11.356 11.297 11.278 11.292 11.332 11.394 11.473 11.567 11.673 11.913 11.965 12.018 12.072 12.127 12.183 12.239 12.297 12.354 12.413 12.472 12.532 12.592 12.653 12.714 12.776 12.838 12.900 12.963 13.026 13.089 99999.999 12.359 11.929 11.609 11.382 11.229 11.136 11.090 11.083 11.107 11.155 11.225 11.311 11.411 11.522 11.772 11.825 11.879 11.934 11.990 12.047 12.105 12.163 12.222 12.281 12.341 12.402 12.463 12.524 12.586 12.648 12.710 12.773 12.836 12.899 12.962 Co+3 Co(+3) P-T:All Charge = 3. Radius(Å) = 3.46 Alk. = 0.000 Ref: Shock07 5 1.125 1 0.125 4 1.000 28 -0.125 6 -0.500 2 30.687 28.774 27.161 25.783 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.687 28.774 27.161 25.783 24.593 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.687 28.774 27.161 25.783 24.593 23.557 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.687 28.774 27.161 25.782 24.592 23.557 22.650 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.686 28.773 27.160 25.782 24.592 23.556 22.649 21.851 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.686 28.773 27.160 25.781 24.591 23.555 22.648 21.850 21.145 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.686 28.772 27.158 25.780 24.590 23.554 22.647 21.848 21.143 20.518 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.685 28.770 27.157 25.778 24.588 23.552 22.644 21.846 21.140 20.515 19.962 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.684 28.769 27.155 25.776 24.585 23.549 22.641 21.842 21.136 20.511 19.957 19.468 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.683 28.766 27.152 25.772 24.582 23.545 22.637 21.838 21.131 20.505 19.950 19.460 19.019 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.681 28.763 27.148 25.768 24.577 23.540 22.632 21.832 21.125 20.497 19.942 19.450 19.009 18.580 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.679 28.759 27.143 25.763 24.571 23.534 22.625 21.825 21.116 20.488 19.931 19.436 18.994 18.582 18.061 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.678 28.756 27.140 25.759 24.567 23.529 22.620 21.819 21.110 20.481 19.922 19.425 18.982 18.575 18.156 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.676 28.752 27.134 25.753 24.561 23.523 22.613 21.811 21.101 20.471 19.910 19.411 18.964 18.558 18.190 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.674 28.748 27.129 25.748 24.555 23.516 22.606 21.803 21.093 20.461 19.899 19.396 18.945 18.538 18.183 13.876 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.673 28.744 27.125 25.742 24.549 23.510 22.599 21.796 21.084 20.452 19.888 19.382 18.928 18.516 18.160 15.990 14.842 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.672 28.740 27.120 25.737 24.544 23.504 22.592 21.788 21.076 20.443 19.877 19.369 18.911 18.494 18.131 16.499 15.939 15.125 14.013 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.670 28.737 27.115 25.732 24.538 23.498 22.586 21.781 21.068 20.434 19.866 19.356 18.894 18.473 18.100 16.734 16.355 15.867 15.227 14.423 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.669 28.733 27.111 25.727 24.532 23.492 22.579 21.774 21.061 20.425 19.856 19.344 18.879 18.453 18.071 16.869 16.573 16.219 15.786 15.255 14.622 13.921 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.668 28.730 27.106 25.722 24.527 23.486 22.573 21.767 21.053 20.416 19.847 19.333 18.865 18.435 18.043 16.955 16.706 16.422 16.091 15.702 15.245 14.722 14.150 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.667 28.726 27.102 25.717 24.522 23.481 22.567 21.761 21.046 20.408 19.837 19.322 18.852 18.418 18.019 17.015 16.794 16.551 16.279 15.969 15.615 15.213 14.766 14.283 13.783 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.666 28.723 27.098 25.712 24.517 23.475 22.561 21.754 21.038 20.400 19.828 19.311 18.839 18.403 17.998 17.057 16.855 16.639 16.403 16.143 15.853 15.529 15.169 14.777 14.358 13.924 13.485 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.665 28.720 27.094 25.708 24.512 23.470 22.555 21.748 21.031 20.392 19.819 19.301 18.828 18.390 17.980 17.087 16.900 16.702 16.491 16.263 16.014 15.741 15.443 15.117 14.767 14.397 14.012 13.622 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.665 28.717 27.090 25.703 24.507 23.464 22.549 21.741 21.024 20.385 19.811 19.292 18.817 18.378 17.965 17.109 16.932 16.748 16.554 16.348 16.128 15.891 15.635 15.357 15.060 14.743 14.410 14.065 13.713 13.357 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.664 28.714 27.086 25.699 24.502 23.459 22.544 21.735 21.017 20.377 19.803 19.283 18.808 18.368 17.953 17.125 16.956 16.782 16.601 16.412 16.212 16.000 15.774 15.532 15.274 14.999 14.709 14.406 14.093 13.773 13.447 99999.999 99999.999 99999.999 99999.999 99999.999 30.664 28.711 27.082 25.694 24.497 23.454 22.538 21.729 21.011 20.370 19.795 19.274 18.799 18.358 17.944 17.137 16.974 16.807 16.637 16.460 16.275 16.082 15.878 15.662 15.433 15.191 14.936 14.668 14.390 14.103 13.809 13.510 13.206 99999.999 99999.999 99999.999 30.664 28.708 27.078 25.690 24.492 23.449 22.533 21.723 21.004 20.363 19.787 19.266 18.790 18.350 17.936 17.145 16.987 16.827 16.664 16.496 16.323 16.144 15.957 15.760 15.554 15.337 15.110 14.872 14.623 14.366 14.101 13.829 13.552 13.270 99999.999 99999.999 30.663 28.706 27.074 25.686 24.488 23.444 22.527 21.717 20.998 20.356 19.779 19.258 18.782 18.343 17.930 17.150 16.996 16.841 16.684 16.524 16.360 16.192 16.018 15.837 15.648 15.451 15.245 15.030 14.807 14.575 14.335 14.089 13.837 13.579 13.316 13.049 30.663 28.703 27.071 25.682 24.483 23.439 22.522 21.712 20.992 20.349 19.772 19.250 18.774 18.335 17.924 17.154 17.003 16.852 16.700 16.546 16.389 16.229 16.065 15.896 15.721 15.540 15.351 15.156 14.953 14.742 14.525 14.301 14.070 13.835 13.594 13.349 30.666 28.681 27.039 25.644 24.442 23.394 22.474 21.660 20.935 20.287 19.705 19.179 18.701 18.263 17.858 17.129 16.993 16.859 16.729 16.600 16.473 16.348 16.225 16.103 15.982 15.861 15.742 15.622 15.503 15.384 15.264 15.144 15.024 14.903 14.781 14.658 30.676 28.666 27.012 25.612 24.407 23.356 22.433 21.616 20.887 20.235 19.648 19.118 18.636 18.196 17.791 17.069 16.937 16.808 16.682 16.559 16.439 16.322 16.208 16.096 15.986 15.879 15.774 15.671 15.569 15.470 15.372 15.276 15.181 15.088 14.996 14.905 30.691 28.655 26.991 25.585 24.376 23.323 22.397 21.577 20.846 20.190 19.599 19.065 18.579 18.136 17.729 17.007 16.875 16.746 16.622 16.501 16.382 16.268 16.156 16.047 15.940 15.837 15.736 15.637 15.541 15.447 15.355 15.266 15.179 15.093 15.010 14.929 30.710 28.648 26.973 25.562 24.349 23.293 22.366 21.543 20.809 20.151 19.557 19.019 18.530 18.083 17.673 16.947 16.815 16.686 16.561 16.440 16.322 16.208 16.096 15.988 15.882 15.779 15.679 15.582 15.487 15.395 15.305 15.218 15.132 15.050 14.969 14.890 30.733 28.644 26.958 25.541 24.325 23.267 22.337 21.513 20.777 20.116 19.519 18.978 18.486 18.036 17.623 16.892 16.759 16.630 16.505 16.383 16.264 16.149 16.038 15.929 15.823 15.720 15.620 15.523 15.428 15.336 15.246 15.159 15.074 14.992 14.911 14.833 30.758 28.643 26.946 25.523 24.303 23.243 22.311 21.485 20.747 20.084 19.486 18.942 18.447 17.994 17.579 16.843 16.709 16.579 16.453 16.330 16.211 16.095 15.983 15.873 15.767 15.663 15.563 15.465 15.370 15.277 15.187 15.099 15.014 14.931 14.851 14.772 30.786 28.643 26.936 25.507 24.284 23.221 22.288 21.460 20.720 20.056 19.455 18.910 18.412 17.957 17.539 16.798 16.663 16.532 16.405 16.282 16.162 16.045 15.932 15.822 15.715 15.610 15.509 15.411 15.315 15.222 15.131 15.043 14.957 14.873 14.792 14.713 99999.999 28.645 26.927 25.493 24.266 23.201 22.266 21.436 20.696 20.029 19.427 18.880 18.380 17.923 17.503 16.757 16.621 16.490 16.362 16.237 16.117 15.999 15.885 15.774 15.667 15.562 15.460 15.360 15.264 15.170 15.078 14.990 14.903 14.819 14.737 14.657 Co+3 Co(+3) P-T:All Charge = 3. Radius(Å) = 3.46 Alk. = 0.000 Ref: Shock07 4 1.000 1 0.250 31 1.000 28 -0.500 2 11.674 11.484 11.356 11.269 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.674 11.484 11.356 11.269 11.212 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.674 11.484 11.356 11.268 11.211 11.180 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.674 11.484 11.355 11.268 11.211 11.179 11.170 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.673 11.483 11.354 11.267 11.210 11.178 11.169 11.179 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.671 11.481 11.353 11.265 11.208 11.176 11.167 11.177 11.206 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.669 11.479 11.350 11.262 11.205 11.174 11.164 11.174 11.203 11.250 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.666 11.475 11.346 11.259 11.202 11.170 11.160 11.170 11.198 11.245 11.313 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.662 11.470 11.341 11.254 11.196 11.164 11.154 11.164 11.192 11.238 11.304 11.394 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.657 11.464 11.335 11.247 11.190 11.157 11.147 11.156 11.183 11.228 11.293 11.381 11.488 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.650 11.456 11.326 11.238 11.181 11.148 11.137 11.146 11.172 11.216 11.279 11.363 11.468 11.570 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.642 11.445 11.315 11.227 11.169 11.136 11.125 11.133 11.158 11.200 11.261 11.341 11.441 11.552 11.578 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.635 11.437 11.307 11.218 11.160 11.127 11.116 11.123 11.147 11.189 11.247 11.324 11.421 11.532 11.639 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.625 11.426 11.295 11.206 11.148 11.115 11.102 11.109 11.132 11.172 11.228 11.301 11.391 11.499 11.639 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.616 11.415 11.283 11.194 11.136 11.102 11.089 11.095 11.117 11.156 11.209 11.278 11.363 11.464 11.606 8.541 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.607 11.404 11.271 11.182 11.124 11.090 11.077 11.082 11.103 11.140 11.191 11.256 11.335 11.428 11.562 10.388 9.529 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.598 11.393 11.260 11.170 11.112 11.078 11.064 11.068 11.089 11.124 11.173 11.235 11.309 11.394 11.514 10.819 10.475 9.909 9.093 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.589 11.382 11.249 11.159 11.100 11.066 11.052 11.055 11.075 11.109 11.156 11.215 11.283 11.361 11.467 11.008 10.823 10.540 10.125 9.571 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.580 11.371 11.237 11.148 11.089 11.054 11.039 11.042 11.061 11.094 11.140 11.196 11.260 11.331 11.422 11.111 10.997 10.831 10.594 10.271 9.863 9.400 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.572 11.361 11.226 11.136 11.077 11.042 11.027 11.030 11.048 11.080 11.124 11.177 11.237 11.302 11.381 11.172 11.098 10.991 10.842 10.641 10.380 10.063 9.707 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.563 11.351 11.215 11.125 11.066 11.031 11.016 11.018 11.035 11.066 11.108 11.159 11.216 11.276 11.345 11.211 11.161 11.089 10.990 10.856 10.683 10.468 10.213 9.928 9.631 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.555 11.340 11.205 11.114 11.055 11.020 11.004 11.005 11.022 11.052 11.093 11.142 11.196 11.252 11.312 11.234 11.201 11.152 11.083 10.992 10.872 10.722 10.541 10.330 10.097 9.850 9.600 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.547 11.330 11.194 11.103 11.044 11.008 10.992 10.993 11.009 11.038 11.078 11.126 11.178 11.231 11.284 11.249 11.226 11.193 11.145 11.080 10.996 10.890 10.759 10.603 10.426 10.230 10.022 9.807 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.539 11.320 11.184 11.093 11.033 10.997 10.981 10.982 10.997 11.025 11.064 11.110 11.160 11.211 11.259 11.256 11.242 11.220 11.187 11.141 11.081 11.003 10.908 10.793 10.659 10.507 10.340 10.161 9.975 9.783 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.531 11.310 11.173 11.082 11.022 10.986 10.970 10.970 10.985 11.012 11.050 11.095 11.144 11.193 11.238 11.259 11.252 11.237 11.215 11.182 11.139 11.083 11.013 10.927 10.825 10.708 10.576 10.432 10.277 10.113 9.943 99999.999 99999.999 99999.999 99999.999 99999.999 11.523 11.301 11.163 11.072 11.012 10.976 10.959 10.959 10.973 10.999 11.036 11.080 11.128 11.176 11.220 11.259 11.256 11.248 11.233 11.211 11.180 11.139 11.088 11.023 10.947 10.856 10.753 10.638 10.511 10.375 10.230 10.078 9.920 99999.999 99999.999 99999.999 11.516 11.291 11.153 11.061 11.001 10.965 10.948 10.947 10.961 10.987 11.023 11.066 11.113 11.161 11.205 11.255 11.257 11.253 11.245 11.230 11.209 11.180 11.142 11.094 11.036 10.966 10.886 10.795 10.693 10.581 10.460 10.331 10.195 10.052 99999.999 99999.999 11.508 11.282 11.143 11.051 10.991 10.955 10.937 10.936 10.949 10.974 11.009 11.052 11.099 11.147 11.191 11.250 11.254 11.255 11.251 11.243 11.229 11.208 11.181 11.146 11.102 11.049 10.986 10.914 10.833 10.742 10.643 10.535 10.420 10.297 10.167 10.030 11.501 11.272 11.133 11.041 10.981 10.944 10.927 10.925 10.937 10.962 10.997 11.039 11.085 11.133 11.177 11.243 11.250 11.254 11.254 11.250 11.242 11.229 11.209 11.184 11.151 11.111 11.063 11.007 10.942 10.869 10.788 10.699 10.603 10.499 10.388 10.270 11.431 11.184 11.039 10.945 10.884 10.847 10.827 10.823 10.831 10.850 10.878 10.914 10.956 11.001 11.047 11.138 11.154 11.171 11.186 11.201 11.215 11.228 11.241 11.252 11.261 11.270 11.277 11.282 11.286 11.288 11.287 11.285 11.280 11.274 11.264 11.253 11.371 11.104 10.953 10.857 10.796 10.758 10.737 10.731 10.736 10.751 10.775 10.805 10.842 10.883 10.926 11.017 11.036 11.054 11.072 11.090 11.108 11.126 11.144 11.162 11.179 11.196 11.213 11.230 11.247 11.263 11.279 11.295 11.310 11.325 11.340 11.354 11.317 11.030 10.873 10.776 10.714 10.675 10.655 10.647 10.650 10.662 10.682 10.709 10.741 10.778 10.818 10.903 10.921 10.939 10.957 10.975 10.994 11.012 11.031 11.049 11.068 11.087 11.106 11.125 11.145 11.164 11.184 11.204 11.224 11.244 11.264 11.285 11.268 10.962 10.799 10.699 10.637 10.599 10.578 10.569 10.571 10.581 10.598 10.622 10.650 10.683 10.719 10.799 10.815 10.832 10.850 10.867 10.884 10.902 10.920 10.938 10.957 10.976 10.994 11.014 11.033 11.053 11.073 11.093 11.114 11.134 11.156 11.177 11.223 10.897 10.728 10.628 10.565 10.527 10.505 10.497 10.498 10.506 10.522 10.542 10.568 10.597 10.630 10.703 10.719 10.735 10.751 10.767 10.783 10.800 10.817 10.834 10.852 10.870 10.888 10.906 10.925 10.943 10.963 10.982 11.002 11.023 11.043 11.064 11.181 10.837 10.662 10.559 10.496 10.458 10.437 10.428 10.429 10.437 10.450 10.469 10.492 10.519 10.549 10.616 10.630 10.645 10.660 10.675 10.690 10.706 10.722 10.738 10.755 10.771 10.788 10.806 10.823 10.841 10.859 10.878 10.897 10.916 10.936 10.956 11.142 10.778 10.598 10.494 10.430 10.392 10.372 10.363 10.363 10.371 10.383 10.401 10.422 10.446 10.474 10.535 10.549 10.562 10.576 10.590 10.605 10.619 10.634 10.650 10.665 10.681 10.697 10.713 10.729 10.746 10.763 10.781 10.799 10.817 10.835 10.854 99999.999 10.722 10.537 10.431 10.367 10.329 10.309 10.301 10.301 10.308 10.320 10.336 10.356 10.379 10.404 10.461 10.474 10.486 10.499 10.512 10.526 10.540 10.554 10.568 10.582 10.597 10.612 10.627 10.643 10.659 10.675 10.691 10.708 10.725 10.743 10.761 CoCl+ CoCl(1) P-T:All Charge = 1. Radius(Å) = 2.31 Alk. = 0.000 Ref: Shock07 2 1.000 28 1.000 3 -0.632 -0.570 -0.598 -0.678 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.632 -0.570 -0.598 -0.678 -0.796 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.632 -0.570 -0.598 -0.678 -0.796 -0.943 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.631 -0.570 -0.597 -0.678 -0.795 -0.943 -1.117 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.631 -0.569 -0.597 -0.677 -0.795 -0.942 -1.116 -1.315 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.630 -0.569 -0.596 -0.676 -0.794 -0.941 -1.115 -1.313 -1.537 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.628 -0.567 -0.595 -0.675 -0.793 -0.940 -1.113 -1.311 -1.534 -1.787 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.626 -0.566 -0.593 -0.674 -0.791 -0.938 -1.110 -1.307 -1.530 -1.781 -2.071 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.623 -0.563 -0.591 -0.671 -0.788 -0.935 -1.106 -1.303 -1.524 -1.773 -2.059 -2.397 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.618 -0.560 -0.589 -0.669 -0.785 -0.931 -1.102 -1.296 -1.516 -1.762 -2.044 -2.375 -2.778 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.613 -0.556 -0.585 -0.665 -0.781 -0.926 -1.095 -1.288 -1.505 -1.749 -2.025 -2.348 -2.735 -3.228 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.606 -0.552 -0.581 -0.660 -0.775 -0.919 -1.087 -1.278 -1.493 -1.732 -2.002 -2.314 -2.683 -3.145 -3.807 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.601 -0.548 -0.577 -0.657 -0.771 -0.914 -1.081 -1.271 -1.483 -1.719 -1.985 -2.289 -2.646 -3.086 -3.707 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.594 -0.543 -0.573 -0.652 -0.766 -0.907 -1.073 -1.260 -1.469 -1.702 -1.961 -2.255 -2.595 -3.007 -3.573 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.587 -0.538 -0.568 -0.647 -0.760 -0.901 -1.065 -1.250 -1.456 -1.685 -1.938 -2.223 -2.548 -2.935 -3.451 -3.883 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.581 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Radius(Å) = 2.31 Alk. = 0.000 Ref: Shock07 2 1.000 28 1.000 23 -1.013 -1.020 -1.102 -1.224 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.013 -1.020 -1.102 -1.224 -1.376 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.013 -1.020 -1.102 -1.224 -1.376 -1.551 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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-3.411 -3.791 -4.304 -4.446 -4.593 -4.750 -4.928 -5.148 -5.440 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.931 -0.963 -1.050 -1.171 -1.314 -1.476 -1.654 -1.847 -2.056 -2.280 -2.520 -2.779 -3.057 -3.362 -3.715 -4.248 -4.386 -4.529 -4.678 -4.838 -5.015 -5.224 -5.478 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.925 -0.959 -1.046 -1.166 -1.309 -1.470 -1.647 -1.838 -2.044 -2.265 -2.502 -2.755 -3.025 -3.318 -3.648 -4.195 -4.329 -4.467 -4.611 -4.761 -4.921 -5.097 -5.296 -5.526 -5.792 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.918 -0.954 -1.042 -1.162 -1.305 -1.465 -1.640 -1.830 -2.034 -2.252 -2.485 -2.732 -2.996 -3.277 -3.588 -4.144 -4.275 -4.409 -4.548 -4.691 -4.842 -5.002 -5.175 -5.364 -5.576 -5.811 -6.070 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.912 -0.950 -1.038 -1.158 -1.300 -1.459 -1.633 -1.821 -2.023 -2.239 -2.468 -2.711 -2.968 -3.241 -3.535 -4.096 -4.223 -4.354 -4.488 -4.627 -4.770 -4.920 -5.079 -5.248 -5.429 -5.626 -5.838 -6.065 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.907 -0.946 -1.034 -1.154 -1.295 -1.454 -1.626 -1.813 -2.013 -2.226 -2.452 -2.691 -2.943 -3.207 -3.489 -4.051 -4.175 -4.302 -4.432 -4.566 -4.704 -4.847 -4.996 -5.152 -5.317 -5.490 -5.674 -5.869 -6.072 -6.281 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.901 -0.942 -1.031 -1.150 -1.291 -1.448 -1.620 -1.805 -2.003 -2.213 -2.436 -2.672 -2.919 -3.177 -3.449 -4.008 -4.128 -4.252 -4.379 -4.509 -4.642 -4.780 -4.922 -5.070 -5.223 -5.382 -5.548 -5.721 -5.901 -6.085 -6.272 99999.999 99999.999 99999.999 99999.999 99999.999 -0.896 -0.938 -1.027 -1.146 -1.287 -1.443 -1.614 -1.797 -1.993 -2.201 -2.422 -2.653 -2.896 -3.149 -3.413 -3.966 -4.084 -4.205 -4.328 -4.455 -4.584 -4.717 -4.854 -4.995 -5.140 -5.290 -5.444 -5.603 -5.766 -5.933 -6.102 -6.272 -6.439 99999.999 99999.999 99999.999 -0.890 -0.934 -1.024 -1.143 -1.282 -1.438 -1.607 -1.789 -1.983 -2.189 -2.407 -2.636 -2.875 -3.123 -3.381 -3.927 -4.042 -4.160 -4.281 -4.404 -4.529 -4.658 -4.791 -4.926 -5.065 -5.207 -5.353 -5.503 -5.655 -5.810 -5.966 -6.122 -6.277 -6.429 99999.999 99999.999 -0.885 -0.930 -1.020 -1.139 -1.278 -1.433 -1.601 -1.782 -1.974 -2.178 -2.393 -2.619 -2.855 -3.099 -3.353 -3.889 -4.002 -4.117 -4.235 -4.355 -4.477 -4.603 -4.731 -4.862 -4.996 -5.133 -5.272 -5.414 -5.559 -5.705 -5.852 -5.998 -6.144 -6.287 -6.426 -6.560 -0.880 -0.926 -1.017 -1.135 -1.274 -1.428 -1.595 -1.774 -1.965 -2.167 -2.380 -2.603 -2.835 -3.076 -3.326 -3.853 -3.964 -4.076 -4.191 -4.309 -4.428 -4.550 -4.675 -4.802 -4.931 -5.063 -5.198 -5.334 -5.473 -5.612 -5.752 -5.892 -6.031 -6.167 -6.300 -6.429 -0.837 -0.894 -0.987 -1.103 -1.237 -1.384 -1.542 -1.709 -1.885 -2.070 -2.262 -2.462 -2.669 -2.882 -3.100 -3.554 -3.648 -3.742 -3.838 -3.935 -4.034 -4.133 -4.234 -4.336 -4.439 -4.544 -4.650 -4.756 -4.864 -4.973 -5.082 -5.192 -5.301 -5.411 -5.521 -5.630 -0.805 -0.869 -0.962 -1.076 -1.206 -1.347 -1.498 -1.656 -1.820 -1.991 -2.168 -2.351 -2.539 -2.731 -2.927 -3.330 -3.413 -3.496 -3.580 -3.665 -3.750 -3.836 -3.923 -4.010 -4.099 -4.188 -4.278 -4.369 -4.461 -4.554 -4.647 -4.741 -4.835 -4.930 -5.026 -5.121 -0.783 -0.851 -0.943 -1.055 -1.180 -1.316 -1.460 -1.610 -1.766 -1.926 -2.091 -2.260 -2.433 -2.609 -2.788 -3.153 -3.227 -3.302 -3.377 -3.453 -3.529 -3.606 -3.683 -3.761 -3.839 -3.918 -3.997 -4.077 -4.158 -4.239 -4.321 -4.404 -4.487 -4.571 -4.655 -4.740 -0.768 -0.837 -0.928 -1.037 -1.158 -1.290 -1.428 -1.572 -1.720 -1.871 -2.026 -2.184 -2.344 -2.507 -2.672 -3.007 -3.075 -3.144 -3.212 -3.281 -3.350 -3.420 -3.489 -3.560 -3.630 -3.701 -3.773 -3.845 -3.917 -3.990 -4.064 -4.138 -4.212 -4.287 -4.363 -4.439 -0.758 -0.827 -0.916 -1.022 -1.140 -1.267 -1.400 -1.538 -1.680 -1.824 -1.970 -2.119 -2.269 -2.421 -2.574 -2.885 -2.948 -3.011 -3.074 -3.137 -3.201 -3.264 -3.328 -3.393 -3.457 -3.522 -3.588 -3.653 -3.719 -3.786 -3.853 -3.920 -3.988 -4.056 -4.125 -4.194 -0.753 -0.820 -0.907 -1.010 -1.124 -1.247 -1.376 -1.509 -1.645 -1.783 -1.922 -2.062 -2.204 -2.347 -2.490 -2.780 -2.838 -2.897 -2.956 -3.014 -3.073 -3.132 -3.192 -3.251 -3.311 -3.371 -3.432 -3.492 -3.553 -3.614 -3.676 -3.738 -3.800 -3.863 -3.926 -3.990 -0.751 -0.816 -0.900 -1.000 -1.111 -1.230 -1.355 -1.483 -1.614 -1.746 -1.880 -2.013 -2.147 -2.282 -2.417 -2.689 -2.744 -2.799 -2.854 -2.909 -2.964 -3.019 -3.074 -3.130 -3.186 -3.242 -3.298 -3.354 -3.411 -3.468 -3.525 -3.583 -3.641 -3.699 -3.758 -3.817 99999.999 -0.813 -0.896 -0.993 -1.100 -1.216 -1.336 -1.461 -1.587 -1.714 -1.842 -1.970 -2.098 -2.226 -2.354 -2.610 -2.662 -2.713 -2.765 -2.816 -2.868 -2.920 -2.972 -3.024 -3.076 -3.129 -3.182 -3.235 -3.288 -3.341 -3.395 -3.449 -3.504 -3.558 -3.613 -3.669 CoO,aq CoO(+0) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 2.000 Ref: Shock07 3 -2.000 1 1.000 28 1.000 2 20.405 18.829 17.504 16.376 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 20.405 18.829 17.504 16.376 15.405 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 20.405 18.829 17.503 16.376 15.405 14.558 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 20.404 18.828 17.503 16.375 15.404 14.557 13.808 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 20.403 18.827 17.502 16.374 15.403 14.556 13.808 13.138 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 20.401 18.825 17.500 16.373 15.402 14.555 13.807 13.137 12.531 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 20.398 18.822 17.497 16.370 15.400 14.553 13.805 13.136 12.531 11.973 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 20.394 18.818 17.493 16.367 15.397 14.550 13.803 13.135 12.530 11.974 11.452 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 20.389 18.813 17.488 16.362 15.392 14.547 13.800 13.133 12.528 11.974 11.454 10.956 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 20.381 18.805 17.481 16.355 15.386 14.542 13.796 13.130 12.527 11.973 11.456 10.962 10.482 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 20.372 18.795 17.472 16.347 15.379 14.535 13.791 13.126 12.524 11.973 11.459 10.969 10.495 10.041 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 20.359 18.783 17.460 16.336 15.369 14.527 13.784 13.120 12.521 11.973 11.462 10.978 10.511 10.055 9.670 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 20.349 18.773 17.450 16.327 15.361 14.520 13.778 13.116 12.518 11.972 11.464 10.985 10.523 10.071 9.624 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 20.336 18.759 17.437 16.315 15.350 14.510 13.770 13.110 12.514 11.971 11.467 10.993 10.540 10.097 9.631 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 20.322 18.744 17.424 16.303 15.339 14.500 13.762 13.104 12.510 11.969 11.469 11.001 10.555 10.123 9.664 11.647 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 20.308 18.730 17.410 16.290 15.328 14.491 13.754 13.097 12.506 11.967 11.471 11.007 10.570 10.148 9.705 10.190 10.771 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 20.294 18.716 17.397 16.278 15.317 14.481 13.745 13.091 12.501 11.965 11.472 11.013 10.583 10.171 9.747 9.833 10.015 10.367 10.881 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 20.280 18.702 17.384 16.266 15.306 14.471 13.737 13.084 12.496 11.962 11.472 11.018 10.594 10.192 9.787 9.673 9.728 9.862 10.096 10.422 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 20.267 18.688 17.370 16.253 15.295 14.461 13.729 13.077 12.491 11.959 11.472 11.022 10.604 10.211 9.823 9.583 9.581 9.623 9.722 9.886 10.106 10.347 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 20.253 18.674 17.357 16.241 15.283 14.451 13.720 13.070 12.486 11.956 11.472 11.026 10.612 10.228 9.855 9.527 9.493 9.488 9.518 9.591 9.708 9.863 10.036 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 20.239 18.661 17.344 16.229 15.272 14.441 13.712 13.063 12.481 11.953 11.471 11.028 10.620 10.241 9.882 9.489 9.436 9.404 9.395 9.416 9.468 9.552 9.663 9.789 9.915 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 20.226 18.647 17.331 16.217 15.261 14.432 13.703 13.056 12.476 11.950 11.470 11.030 10.625 10.253 9.904 9.463 9.398 9.347 9.315 9.303 9.315 9.351 9.412 9.492 9.585 9.682 9.775 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 20.212 18.633 17.317 16.204 15.250 14.422 13.694 13.049 12.470 11.946 11.468 11.031 10.630 10.262 9.922 9.445 9.371 9.308 9.260 9.227 9.212 9.216 9.240 9.283 9.341 9.410 9.486 9.562 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 20.199 18.619 17.304 16.192 15.239 14.412 13.686 13.042 12.464 11.942 11.467 11.032 10.633 10.269 9.935 9.432 9.351 9.281 9.221 9.174 9.141 9.123 9.120 9.134 9.163 9.205 9.257 9.315 9.378 9.442 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 20.185 18.605 17.291 16.180 15.228 14.402 13.677 13.034 12.459 11.938 11.465 11.032 10.635 10.274 9.945 9.422 9.337 9.260 9.193 9.135 9.089 9.055 9.034 9.027 9.032 9.051 9.080 9.119 9.165 9.216 9.272 99999.999 99999.999 99999.999 99999.999 99999.999 20.172 18.591 17.278 16.168 15.216 14.392 13.668 13.027 12.453 11.934 11.462 11.031 10.637 10.278 9.951 9.416 9.327 9.246 9.172 9.107 9.052 9.006 8.971 8.948 8.936 8.935 8.945 8.965 8.994 9.030 9.072 9.120 9.172 99999.999 99999.999 99999.999 20.158 18.578 17.265 16.155 15.205 14.382 13.659 13.020 12.447 11.930 11.459 11.030 10.638 10.280 9.955 9.411 9.320 9.235 9.157 9.086 9.023 8.969 8.924 8.889 8.863 8.847 8.842 8.846 8.858 8.879 8.907 8.942 8.982 9.029 99999.999 99999.999 20.145 18.564 17.252 16.143 15.194 14.372 13.651 13.012 12.441 11.925 11.457 11.029 10.638 10.281 9.957 9.408 9.314 9.227 9.145 9.070 9.002 8.942 8.889 8.844 8.808 8.780 8.762 8.752 8.751 8.758 8.772 8.794 8.822 8.857 8.898 8.946 20.131 18.550 17.239 16.131 15.183 14.361 13.642 13.004 12.435 11.921 11.454 11.027 10.638 10.282 9.958 9.406 9.311 9.221 9.137 9.059 8.986 8.921 8.862 8.810 8.765 8.729 8.700 8.679 8.666 8.661 8.663 8.672 8.688 8.711 8.740 8.776 19.998 18.414 17.109 16.010 15.071 14.260 13.551 12.926 12.369 11.869 11.416 11.004 10.627 10.282 9.966 9.411 9.312 9.215 9.123 9.033 8.947 8.864 8.784 8.707 8.633 8.562 8.494 8.430 8.368 8.310 8.255 8.203 8.155 8.110 8.068 8.029 19.866 18.280 16.981 15.890 14.960 14.158 13.459 12.844 12.298 11.809 11.369 10.969 10.604 10.270 9.964 9.423 9.325 9.231 9.139 9.049 8.963 8.879 8.797 8.718 8.641 8.567 8.494 8.423 8.354 8.288 8.223 8.159 8.098 8.038 7.980 7.923 19.735 18.148 16.854 15.770 14.849 14.056 13.366 12.760 12.223 11.745 11.315 10.925 10.571 10.248 9.951 9.428 9.333 9.241 9.152 9.065 8.981 8.899 8.819 8.742 8.666 8.592 8.521 8.451 8.382 8.315 8.250 8.186 8.123 8.061 8.001 7.942 19.606 18.017 16.728 15.652 14.739 13.953 13.272 12.674 12.146 11.677 11.256 10.876 10.531 10.217 9.930 9.424 9.332 9.243 9.156 9.073 8.991 8.912 8.835 8.760 8.687 8.616 8.547 8.479 8.412 8.347 8.284 8.222 8.160 8.100 8.041 7.983 19.478 17.887 16.604 15.535 14.629 13.851 13.177 12.587 12.067 11.606 11.193 10.822 10.486 10.181 9.902 9.411 9.323 9.237 9.153 9.072 8.994 8.917 8.843 8.771 8.701 8.632 8.565 8.500 8.436 8.374 8.313 8.253 8.194 8.136 8.080 8.024 19.352 17.759 16.480 15.418 14.520 13.750 13.083 12.500 11.987 11.533 11.128 10.764 10.436 10.139 9.868 9.392 9.306 9.223 9.143 9.065 8.989 8.915 8.844 8.774 8.706 8.640 8.576 8.513 8.452 8.392 8.334 8.276 8.220 8.165 8.111 8.057 19.227 17.633 16.358 15.302 14.411 13.648 12.988 12.412 11.907 11.459 11.061 10.704 10.384 10.093 9.829 9.368 9.284 9.204 9.126 9.050 8.977 8.906 8.837 8.770 8.705 8.641 8.579 8.519 8.460 8.403 8.347 8.292 8.238 8.185 8.133 8.082 99999.999 17.508 16.237 15.187 14.303 13.547 12.894 12.325 11.825 11.384 10.992 10.642 10.328 10.044 9.787 9.338 9.257 9.179 9.104 9.031 8.960 8.891 8.824 8.760 8.697 8.635 8.576 8.518 8.461 8.406 8.352 8.299 8.247 8.197 8.147 8.098 CoOH+2 CoOH(+2) P-T:All Charge = 2. Radius(Å) = 2.75 Alk. = 0.000 Ref: Shock07 5 0.125 1 1.000 28 0.500 2 0.125 4 -0.125 6 32.603 30.011 27.821 25.950 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 32.603 30.011 27.821 25.950 24.334 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 32.603 30.011 27.821 25.950 24.334 22.924 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 32.603 30.011 27.821 25.949 24.333 22.924 21.685 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 32.603 30.010 27.820 25.949 24.333 22.924 21.684 20.586 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 32.602 30.009 27.819 25.948 24.332 22.923 21.684 20.586 19.605 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 32.601 30.008 27.818 25.947 24.331 22.922 21.683 20.584 19.604 18.723 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 32.600 30.006 27.816 25.945 24.329 22.920 21.681 20.583 19.603 18.722 17.925 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 32.598 30.004 27.813 25.942 24.326 22.918 21.679 20.581 19.601 18.720 17.924 17.197 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 32.595 30.001 27.810 25.939 24.323 22.914 21.676 20.578 19.598 18.718 17.922 17.196 16.528 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 32.592 29.996 27.805 25.934 24.319 22.910 21.672 20.574 19.595 18.715 17.919 17.194 16.528 15.907 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 32.587 29.991 27.800 25.929 24.313 22.905 21.667 20.570 19.591 18.711 17.916 17.192 16.528 15.910 15.316 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 32.584 29.986 27.795 25.924 24.309 22.901 21.663 20.566 19.587 18.708 17.913 17.190 16.527 15.912 15.326 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 32.579 29.980 27.789 25.918 24.303 22.895 21.657 20.560 19.582 18.703 17.909 17.187 16.525 15.913 15.336 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 32.574 29.974 27.782 25.911 24.296 22.889 21.651 20.555 19.577 18.699 17.905 17.184 16.524 15.914 15.342 14.229 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 32.569 29.968 27.776 25.905 24.290 22.883 21.646 20.550 19.572 18.694 17.901 17.181 16.522 15.914 15.346 14.323 14.095 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 32.565 29.962 27.770 25.899 24.284 22.877 21.640 20.544 19.567 18.690 17.897 17.177 16.519 15.914 15.349 14.345 14.145 13.936 13.710 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 32.560 29.956 27.763 25.892 24.278 22.871 21.634 20.539 19.562 18.685 17.893 17.174 16.517 15.913 15.352 14.356 14.164 13.972 13.776 13.571 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 32.555 29.950 27.757 25.886 24.272 22.865 21.629 20.534 19.557 18.680 17.889 17.170 16.514 15.911 15.353 14.362 14.175 13.989 13.804 13.617 13.426 13.230 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 32.550 29.944 27.751 25.880 24.266 22.859 21.623 20.528 19.552 18.676 17.885 17.167 16.511 15.910 15.353 14.366 14.181 13.999 13.819 13.640 13.461 13.281 13.098 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 32.546 29.938 27.744 25.874 24.260 22.853 21.618 20.523 19.547 18.671 17.880 17.163 16.508 15.908 15.353 14.368 14.185 14.005 13.829 13.654 13.482 13.310 13.138 12.965 12.793 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 32.541 29.932 27.738 25.867 24.254 22.848 21.612 20.518 19.542 18.666 17.876 17.159 16.505 15.906 15.353 14.369 14.187 14.009 13.835 13.663 13.494 13.327 13.162 12.997 12.833 12.670 12.509 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 32.537 29.926 27.732 25.861 24.247 22.842 21.606 20.512 19.537 18.662 17.872 17.155 16.502 15.903 15.351 14.370 14.189 14.012 13.839 13.669 13.503 13.339 13.178 13.018 12.860 12.703 12.548 12.394 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 32.532 29.920 27.726 25.855 24.241 22.836 21.601 20.507 19.532 18.657 17.867 17.151 16.498 15.900 15.350 14.370 14.189 14.013 13.842 13.674 13.509 13.348 13.189 13.032 12.878 12.726 12.575 12.427 12.280 12.137 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 32.527 29.914 27.719 25.849 24.235 22.830 21.595 20.502 19.527 18.652 17.863 17.147 16.495 15.898 15.348 14.369 14.189 14.014 13.844 13.677 13.513 13.354 13.197 13.043 12.891 12.742 12.595 12.450 12.307 12.168 12.030 99999.999 99999.999 99999.999 99999.999 99999.999 32.523 29.908 27.713 25.842 24.229 22.824 21.590 20.496 19.522 18.647 17.859 17.143 16.491 15.894 15.346 14.368 14.189 14.015 13.845 13.679 13.516 13.358 13.202 13.050 12.901 12.754 12.609 12.467 12.328 12.191 12.056 11.924 11.796 99999.999 99999.999 99999.999 32.518 29.902 27.707 25.836 24.223 22.818 21.584 20.491 19.517 18.643 17.854 17.139 16.488 15.891 15.343 14.367 14.189 14.015 13.845 13.680 13.519 13.361 13.207 13.056 12.908 12.763 12.620 12.480 12.343 12.208 12.076 11.947 11.820 11.696 99999.999 99999.999 32.514 29.896 27.701 25.830 24.217 22.813 21.578 20.486 19.512 18.638 17.850 17.135 16.484 15.888 15.340 14.366 14.188 14.014 13.845 13.680 13.520 13.363 13.210 13.060 12.913 12.769 12.628 12.490 12.355 12.222 12.092 11.964 11.839 11.717 11.598 11.481 32.509 29.891 27.695 25.824 24.211 22.807 21.573 20.481 19.507 18.633 17.845 17.131 16.480 15.885 15.337 14.364 14.186 14.013 13.845 13.681 13.521 13.364 13.212 13.063 12.917 12.775 12.635 12.498 12.364 12.233 12.104 11.978 11.854 11.734 11.616 11.500 32.465 29.833 27.634 25.763 24.152 22.749 21.518 20.428 19.457 18.586 17.801 17.089 16.441 15.849 15.306 14.342 14.166 13.995 13.830 13.669 13.512 13.359 13.211 13.066 12.925 12.788 12.654 12.523 12.395 12.271 12.149 12.030 11.913 11.800 11.688 11.580 32.423 29.777 27.574 25.704 24.094 22.693 21.464 20.376 19.407 18.538 17.756 17.046 16.401 15.812 15.271 14.313 14.139 13.969 13.805 13.645 13.490 13.340 13.193 13.050 12.911 12.776 12.644 12.515 12.390 12.267 12.148 12.031 11.917 11.806 11.698 11.591 32.382 29.723 27.516 25.646 24.037 22.638 21.410 20.324 19.358 18.491 17.711 17.004 16.361 15.773 15.235 14.281 14.108 13.940 13.777 13.618 13.464 13.314 13.169 13.027 12.889 12.755 12.625 12.497 12.373 12.252 12.134 12.019 11.906 11.797 11.690 11.585 32.342 29.669 27.459 25.588 23.980 22.583 21.357 20.274 19.309 18.444 17.666 16.961 16.320 15.735 15.198 14.249 14.076 13.909 13.746 13.589 13.436 13.287 13.142 13.001 12.864 12.731 12.601 12.475 12.352 12.232 12.115 12.000 11.889 11.780 11.674 11.570 32.304 29.617 27.403 25.532 23.925 22.529 21.305 20.223 19.261 18.398 17.621 16.918 16.279 15.696 15.161 14.215 14.043 13.877 13.715 13.558 13.406 13.258 13.114 12.974 12.837 12.705 12.576 12.450 12.328 12.208 12.092 11.979 11.868 11.760 11.654 11.552 32.266 29.565 27.348 25.476 23.870 22.476 21.254 20.174 19.213 18.352 17.577 16.876 16.239 15.657 15.124 14.181 14.010 13.844 13.683 13.527 13.375 13.227 13.084 12.945 12.809 12.677 12.549 12.424 12.302 12.183 12.068 11.955 11.845 11.737 11.633 11.530 32.229 29.514 27.293 25.421 23.816 22.423 21.203 20.125 19.166 18.307 17.534 16.834 16.198 15.618 15.087 14.147 13.977 13.811 13.651 13.495 13.344 13.197 13.054 12.915 12.780 12.649 12.521 12.397 12.275 12.157 12.042 11.930 11.820 11.713 11.609 11.507 99999.999 29.465 27.239 25.367 23.763 22.371 21.153 20.076 19.119 18.262 17.490 16.792 16.158 15.580 15.050 14.113 13.943 13.778 13.618 13.463 13.312 13.166 13.024 12.885 12.751 12.620 12.493 12.369 12.248 12.130 12.016 11.904 11.795 11.689 11.585 11.483 CoOH+2 CoOH(+2) P-T:All Charge = 2. Radius(Å) = 2.75 Alk. = 0.000 Ref: Shock07 3 1.000 28 0.500 2 0.250 31 13.591 12.722 12.016 11.436 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.591 12.722 12.016 11.436 10.953 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.591 12.721 12.016 11.435 10.952 10.547 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.590 12.721 12.015 11.435 10.952 10.547 10.205 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.589 12.719 12.014 11.433 10.951 10.546 10.204 9.914 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.587 12.718 12.012 11.432 10.949 10.544 10.202 9.913 9.667 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.585 12.715 12.009 11.429 10.946 10.541 10.200 9.910 9.664 9.455 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.581 12.711 12.006 11.425 10.943 10.538 10.196 9.907 9.661 9.452 9.276 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.576 12.706 12.000 11.420 10.938 10.533 10.192 9.902 9.656 9.448 9.271 9.123 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.569 12.698 11.993 11.413 10.931 10.527 10.185 9.896 9.650 9.441 9.265 9.117 8.997 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.561 12.689 11.984 11.404 10.922 10.518 10.177 9.888 9.642 9.433 9.257 9.108 8.987 8.897 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.549 12.677 11.972 11.392 10.911 10.507 10.166 9.878 9.632 9.423 9.246 9.097 8.975 8.880 8.832 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.541 12.668 11.963 11.383 10.902 10.499 10.158 9.870 9.624 9.415 9.238 9.089 8.966 8.869 8.809 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.528 12.654 11.949 11.370 10.890 10.487 10.146 9.858 9.613 9.404 9.227 9.077 8.953 8.854 8.785 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.516 12.641 11.936 11.358 10.877 10.475 10.135 9.847 9.602 9.393 9.216 9.066 8.941 8.840 8.765 8.894 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.503 12.628 11.923 11.345 10.865 10.463 10.123 9.835 9.591 9.382 9.205 9.055 8.929 8.826 8.748 8.720 8.782 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.491 12.614 11.910 11.332 10.852 10.451 10.112 9.824 9.580 9.371 9.194 9.044 8.917 8.814 8.733 8.664 8.681 8.720 8.789 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.479 12.601 11.897 11.319 10.840 10.439 10.100 9.813 9.569 9.360 9.183 9.033 8.906 8.801 8.718 8.630 8.632 8.645 8.673 8.719 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.466 12.588 11.884 11.307 10.828 10.427 10.089 9.802 9.558 9.350 9.172 9.022 8.895 8.789 8.705 8.604 8.599 8.600 8.611 8.633 8.666 8.709 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.454 12.575 11.871 11.294 10.816 10.415 10.077 9.791 9.547 9.339 9.162 9.011 8.884 8.778 8.692 8.583 8.573 8.569 8.570 8.580 8.597 8.622 8.655 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.442 12.562 11.858 11.282 10.804 10.404 10.066 9.780 9.536 9.329 9.151 9.000 8.873 8.766 8.679 8.564 8.551 8.543 8.540 8.542 8.550 8.564 8.584 8.610 8.641 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.430 12.549 11.845 11.269 10.792 10.392 10.055 9.769 9.526 9.318 9.141 8.990 8.862 8.755 8.667 8.547 8.533 8.522 8.515 8.512 8.514 8.521 8.533 8.550 8.571 8.596 8.623 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.418 12.536 11.832 11.257 10.780 10.380 10.044 9.758 9.515 9.308 9.131 8.980 8.852 8.744 8.655 8.531 8.515 8.503 8.493 8.487 8.485 8.488 8.494 8.504 8.519 8.537 8.557 8.580 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.406 12.523 11.819 11.244 10.768 10.369 10.033 9.747 9.504 9.297 9.120 8.969 8.841 8.733 8.644 8.517 8.500 8.486 8.474 8.466 8.461 8.460 8.462 8.468 8.477 8.489 8.505 8.523 8.542 8.563 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.394 12.510 11.807 11.232 10.756 10.357 10.021 9.737 9.494 9.287 9.110 8.959 8.831 8.723 8.633 8.503 8.485 8.470 8.457 8.447 8.440 8.436 8.435 8.438 8.443 8.451 8.462 8.476 8.491 8.508 8.526 99999.999 99999.999 99999.999 99999.999 99999.999 13.382 12.498 11.794 11.220 10.744 10.346 10.010 9.726 9.484 9.277 9.100 8.949 8.821 8.712 8.622 8.490 8.471 8.455 8.441 8.430 8.421 8.415 8.412 8.412 8.414 8.419 8.427 8.436 8.448 8.462 8.477 8.493 8.510 99999.999 99999.999 99999.999 13.370 12.485 11.782 11.208 10.732 10.335 9.999 9.715 9.473 9.267 9.090 8.939 8.811 8.702 8.611 8.478 8.458 8.441 8.426 8.414 8.404 8.397 8.392 8.389 8.389 8.392 8.396 8.403 8.412 8.423 8.435 8.449 8.463 8.478 99999.999 99999.999 13.358 12.472 11.769 11.195 10.721 10.323 9.988 9.705 9.463 9.256 9.080 8.929 8.801 8.692 8.601 8.466 8.446 8.428 8.412 8.399 8.388 8.379 8.373 8.369 8.367 8.367 8.370 8.374 8.381 8.389 8.399 8.410 8.422 8.435 8.449 8.463 13.347 12.460 11.756 11.183 10.709 10.312 9.978 9.694 9.453 9.246 9.070 8.919 8.791 8.682 8.591 8.454 8.433 8.415 8.399 8.385 8.373 8.364 8.356 8.350 8.347 8.346 8.346 8.349 8.353 8.360 8.367 8.376 8.386 8.398 8.409 8.422 13.231 12.336 11.634 11.064 10.594 10.201 9.871 9.591 9.352 9.148 8.974 8.824 8.696 8.587 8.494 8.351 8.328 8.307 8.287 8.270 8.254 8.239 8.227 8.215 8.205 8.196 8.189 8.183 8.178 8.174 8.172 8.170 8.170 8.170 8.172 8.174 13.118 12.215 11.515 10.949 10.483 10.094 9.768 9.491 9.255 9.054 8.882 8.734 8.607 8.499 8.406 8.261 8.237 8.215 8.195 8.176 8.159 8.143 8.129 8.116 8.104 8.093 8.083 8.075 8.067 8.061 8.055 8.050 8.047 8.044 8.042 8.040 13.008 12.098 11.399 10.836 10.375 9.990 9.667 9.394 9.162 8.963 8.793 8.648 8.523 8.415 8.323 8.178 8.155 8.133 8.112 8.093 8.075 8.059 8.044 8.030 8.017 8.006 7.995 7.986 7.977 7.969 7.963 7.957 7.952 7.947 7.944 7.941 12.900 11.983 11.285 10.726 10.269 9.888 9.569 9.300 9.071 8.875 8.708 8.564 8.441 8.335 8.244 8.100 8.077 8.055 8.035 8.016 7.998 7.981 7.966 7.952 7.939 7.927 7.916 7.906 7.897 7.889 7.882 7.876 7.870 7.865 7.861 7.857 12.793 11.870 11.173 10.618 10.165 9.789 9.474 9.208 8.982 8.789 8.624 8.483 8.361 8.257 8.168 8.026 8.003 7.981 7.961 7.942 7.925 7.908 7.893 7.879 7.866 7.854 7.843 7.833 7.824 7.816 7.809 7.802 7.796 7.791 7.786 7.783 12.689 11.759 11.064 10.512 10.063 9.691 9.380 9.117 8.894 8.704 8.542 8.403 8.284 8.181 8.094 7.954 7.932 7.910 7.890 7.872 7.855 7.838 7.824 7.810 7.797 7.785 7.774 7.764 7.755 7.747 7.740 7.733 7.727 7.722 7.718 7.714 12.585 11.649 10.956 10.408 9.962 9.594 9.287 9.028 8.809 8.622 8.462 8.325 8.208 8.107 8.021 7.885 7.863 7.842 7.822 7.804 7.787 7.771 7.757 7.743 7.731 7.719 7.708 7.699 7.690 7.682 7.675 7.668 7.662 7.657 7.653 7.649 99999.999 11.541 10.849 10.305 9.863 9.499 9.196 8.940 8.724 8.540 8.383 8.249 8.134 8.035 7.951 7.817 7.796 7.775 7.756 7.738 7.722 7.706 7.692 7.679 7.667 7.655 7.645 7.636 7.627 7.619 7.612 7.606 7.600 7.595 7.591 7.587 HCoO2- HCoO2(-1) P-T:All Charge =-1. Radius(Å) = 1.81 Alk. = 3.000 Ref: Shock07 3 -3.000 1 1.000 28 2.000 2 33.735 31.501 29.602 27.978 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.735 31.501 29.602 27.978 26.580 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.734 31.501 29.602 27.978 26.579 25.365 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.733 31.499 29.600 27.977 26.578 25.364 24.305 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.731 31.497 29.598 27.975 26.576 25.362 24.303 23.375 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.727 31.494 29.595 27.972 26.573 25.359 24.300 23.372 22.556 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.722 31.489 29.590 27.967 26.568 25.355 24.296 23.367 22.552 21.836 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.714 31.481 29.583 27.960 26.562 25.348 24.289 23.361 22.545 21.829 21.204 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.703 31.471 29.573 27.951 26.553 25.339 24.280 23.352 22.536 21.819 21.193 20.655 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.689 31.458 29.560 27.938 26.540 25.327 24.268 23.340 22.523 21.805 21.178 20.637 20.193 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.671 31.440 29.544 27.922 26.525 25.312 24.253 23.324 22.507 21.788 21.159 20.615 20.162 19.837 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.647 31.417 29.522 27.901 26.504 25.292 24.233 23.304 22.486 21.766 21.135 20.587 20.125 19.773 19.665 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.629 31.399 29.505 27.885 26.488 25.276 24.218 23.288 22.470 21.750 21.116 20.566 20.098 19.731 19.537 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.602 31.374 29.480 27.861 26.466 25.254 24.195 23.266 22.448 21.726 21.091 20.536 20.062 19.678 19.423 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.576 31.349 29.456 27.838 26.443 25.232 24.173 23.244 22.425 21.702 21.065 20.508 20.028 19.631 19.341 20.671 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.549 31.323 29.432 27.814 26.420 25.210 24.152 23.222 22.403 21.679 21.041 20.480 19.996 19.589 19.275 19.440 19.938 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.523 31.298 29.408 27.791 26.398 25.188 24.130 23.200 22.381 21.656 21.016 20.454 19.965 19.550 19.219 19.085 19.250 19.573 20.098 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.497 31.273 29.384 27.768 26.375 25.166 24.108 23.179 22.359 21.633 20.992 20.428 19.935 19.514 19.170 18.888 18.944 19.076 19.309 19.660 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.471 31.248 29.360 27.745 26.353 25.144 24.087 23.157 22.337 21.611 20.969 20.402 19.906 19.480 19.126 18.752 18.756 18.805 18.912 19.090 19.344 19.664 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.445 31.223 29.336 27.722 26.331 25.122 24.065 23.136 22.315 21.589 20.945 20.377 19.878 19.447 19.085 18.648 18.621 18.626 18.668 18.756 18.896 19.089 19.328 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.419 31.198 29.312 27.699 26.308 25.100 24.044 23.114 22.294 21.567 20.922 20.352 19.851 19.416 19.047 18.562 18.516 18.492 18.496 18.532 18.605 18.717 18.868 19.054 19.264 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.393 31.173 29.288 27.676 26.286 25.079 24.022 23.093 22.272 21.545 20.900 20.328 19.825 19.385 19.010 18.490 18.429 18.386 18.365 18.368 18.398 18.458 18.549 18.670 18.817 18.984 19.161 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.367 31.148 29.264 27.653 26.264 25.057 24.001 23.072 22.251 21.523 20.877 20.304 19.799 19.356 18.976 18.426 18.354 18.298 18.259 18.240 18.241 18.266 18.316 18.390 18.488 18.606 18.740 18.884 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.342 31.123 29.240 27.630 26.242 25.036 23.980 23.051 22.230 21.502 20.855 20.281 19.773 19.328 18.943 18.369 18.289 18.222 18.170 18.134 18.116 18.116 18.136 18.177 18.238 18.317 18.413 18.522 18.639 18.761 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.316 31.098 29.217 27.608 26.220 25.014 23.959 23.030 22.209 21.481 20.833 20.258 19.748 19.300 18.911 18.317 18.230 18.155 18.093 18.045 18.011 17.993 17.992 18.008 18.041 18.090 18.155 18.234 18.322 18.419 18.520 99999.999 99999.999 99999.999 99999.999 99999.999 33.291 31.074 29.193 27.585 26.198 24.993 23.938 23.010 22.188 21.460 20.811 20.235 19.724 19.273 18.880 18.270 18.177 18.096 18.025 17.967 17.922 17.890 17.873 17.870 17.881 17.908 17.948 18.001 18.065 18.137 18.217 18.300 18.386 99999.999 99999.999 99999.999 33.265 31.049 29.169 27.562 26.176 24.972 23.917 22.989 22.168 21.439 20.790 20.213 19.700 19.246 18.850 18.225 18.128 18.041 17.965 17.899 17.844 17.801 17.771 17.753 17.748 17.756 17.777 17.809 17.852 17.904 17.964 18.029 18.098 18.169 99999.999 99999.999 33.240 31.024 29.146 27.540 26.154 24.950 23.896 22.968 22.147 21.418 20.769 20.190 19.676 19.221 18.821 18.184 18.083 17.991 17.909 17.837 17.775 17.723 17.683 17.653 17.635 17.629 17.633 17.649 17.674 17.708 17.750 17.799 17.852 17.909 17.968 18.028 33.214 31.000 29.122 27.517 26.133 24.929 23.876 22.948 22.127 21.397 20.747 20.168 19.653 19.195 18.793 18.145 18.040 17.945 17.858 17.780 17.712 17.653 17.605 17.566 17.537 17.519 17.510 17.512 17.523 17.542 17.569 17.603 17.642 17.685 17.732 17.781 32.965 30.758 28.890 27.294 25.918 24.721 23.672 22.747 21.927 21.197 20.545 19.960 19.435 18.965 18.543 17.832 17.709 17.592 17.482 17.377 17.278 17.185 17.098 17.016 16.939 16.868 16.802 16.742 16.686 16.636 16.590 16.548 16.511 16.478 16.449 16.424 32.721 30.520 28.663 27.076 25.708 24.517 23.474 22.553 21.735 21.006 20.354 19.767 19.238 18.761 18.331 17.591 17.460 17.335 17.215 17.101 16.991 16.886 16.785 16.689 16.597 16.510 16.427 16.347 16.272 16.200 16.132 16.067 16.006 15.948 15.893 15.841 32.482 30.288 28.440 26.862 25.502 24.318 23.280 22.364 21.550 20.823 20.171 19.584 19.054 18.574 18.138 17.384 17.249 17.120 16.995 16.875 16.760 16.649 16.542 16.440 16.341 16.246 16.154 16.067 15.982 15.901 15.823 15.748 15.676 15.607 15.540 15.477 32.248 30.059 28.220 26.652 25.300 24.124 23.091 22.180 21.369 20.645 19.995 19.409 18.879 18.398 17.960 17.197 17.060 16.928 16.801 16.678 16.560 16.446 16.335 16.229 16.126 16.027 15.931 15.838 15.749 15.663 15.580 15.499 15.422 15.347 15.274 15.204 32.017 29.834 28.004 26.445 25.102 23.932 22.906 21.999 21.193 20.473 19.825 19.240 18.711 18.230 17.791 17.024 16.886 16.752 16.624 16.499 16.379 16.263 16.150 16.041 15.936 15.834 15.736 15.641 15.549 15.459 15.373 15.289 15.208 15.130 15.054 14.980 31.789 29.612 27.792 26.242 24.906 23.744 22.724 21.823 21.021 20.304 19.659 19.077 18.549 18.068 17.629 16.860 16.722 16.588 16.458 16.333 16.211 16.094 15.980 15.870 15.763 15.660 15.560 15.463 15.369 15.278 15.190 15.104 15.021 14.940 14.862 14.786 31.564 29.393 27.582 26.041 24.713 23.558 22.545 21.649 20.852 20.139 19.497 18.917 18.391 17.912 17.474 16.705 16.566 16.431 16.301 16.175 16.053 15.935 15.821 15.710 15.602 15.498 15.397 15.299 15.204 15.112 15.022 14.935 14.851 14.769 14.689 14.612 99999.999 29.177 27.374 25.842 24.523 23.376 22.369 21.478 20.686 19.977 19.339 18.762 18.238 17.760 17.324 16.555 16.416 16.282 16.152 16.026 15.903 15.785 15.670 15.559 15.451 15.346 15.244 15.146 15.050 14.957 14.867 14.779 14.694 14.611 14.530 14.452 CoO2-2 CoO2(-2) P-T:All Charge =-2. Radius(Å) = 3.00 Alk. = 4.000 Ref: Shock07 3 -4.000 1 1.000 28 2.000 2 49.817 46.308 43.427 41.030 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 49.817 46.308 43.427 41.030 39.017 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 49.816 46.307 43.426 41.029 39.016 37.314 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 49.814 46.306 43.425 41.028 39.015 37.313 35.869 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 49.812 46.303 43.423 41.026 39.012 37.310 35.866 34.642 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 49.808 46.299 43.419 41.022 39.008 37.306 35.862 34.637 33.602 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 49.801 46.294 43.413 41.016 39.003 37.300 35.856 34.631 33.595 32.731 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 49.793 46.285 43.405 41.008 38.995 37.292 35.848 34.621 33.585 32.718 32.015 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 49.781 46.273 43.394 40.997 38.983 37.281 35.836 34.609 33.570 32.702 31.994 31.454 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 49.764 46.258 43.379 40.982 38.969 37.266 35.820 34.591 33.551 32.680 31.968 31.418 31.057 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 49.743 46.238 43.359 40.963 38.949 37.246 35.799 34.569 33.527 32.652 31.933 31.373 30.990 30.862 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 49.716 46.211 43.333 40.938 38.924 37.220 35.772 34.541 33.495 32.616 31.890 31.317 30.910 30.722 31.021 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 49.695 46.191 43.314 40.918 38.905 37.200 35.752 34.519 33.472 32.589 31.858 31.276 30.852 30.629 30.777 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 49.665 46.162 43.286 40.891 38.877 37.172 35.723 34.488 33.438 32.551 31.813 31.219 30.774 30.509 30.532 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 49.635 46.133 43.258 40.863 38.850 37.144 35.694 34.457 33.404 32.513 31.769 31.165 30.702 30.403 30.342 32.658 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 49.605 46.105 43.230 40.836 38.822 37.117 35.665 34.427 33.372 32.477 31.727 31.113 30.635 30.307 30.184 30.776 31.648 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 49.575 46.076 43.202 40.809 38.795 37.089 35.637 34.397 33.339 32.441 31.686 31.063 30.571 30.219 30.047 30.225 30.582 31.197 32.189 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 49.546 46.047 43.174 40.781 38.768 37.062 35.608 34.367 33.308 32.406 31.646 31.016 30.512 30.138 29.926 29.905 30.098 30.410 30.892 31.594 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 49.516 46.019 43.147 40.754 38.741 37.035 35.581 34.338 33.276 32.372 31.607 30.970 30.455 30.063 29.817 29.676 29.789 29.973 30.251 30.650 31.193 31.882 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 49.487 45.991 43.119 40.728 38.715 37.008 35.553 34.309 33.246 32.338 31.569 30.926 30.401 29.994 29.719 29.496 29.560 29.675 29.850 30.101 30.442 30.884 31.427 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 49.458 45.963 43.092 40.701 38.688 36.981 35.525 34.281 33.215 32.305 31.532 30.883 30.349 29.929 29.630 29.345 29.378 29.447 29.562 29.728 29.957 30.255 30.627 31.071 31.577 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 49.429 45.934 43.065 40.674 38.662 36.954 35.498 34.252 33.185 32.272 31.496 30.841 30.300 29.867 29.549 29.215 29.224 29.263 29.337 29.450 29.608 29.817 30.081 30.402 30.776 31.195 31.648 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 49.400 45.907 43.038 40.648 38.635 36.928 35.471 34.224 33.155 32.240 31.460 30.801 30.253 29.810 29.474 29.100 29.091 29.107 29.152 29.228 29.339 29.489 29.682 29.918 30.198 30.519 30.874 31.255 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 49.371 45.879 43.011 40.621 38.609 36.902 35.444 34.196 33.126 32.209 31.426 30.762 30.207 29.755 29.405 28.996 28.973 28.972 28.994 29.043 29.121 29.229 29.372 29.549 29.762 30.010 30.290 30.595 30.920 31.258 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 49.342 45.851 42.984 40.595 38.583 36.876 35.418 34.169 33.097 32.178 31.392 30.724 30.164 29.704 29.341 28.902 28.867 28.851 28.857 28.885 28.937 29.015 29.120 29.255 29.419 29.613 29.834 30.079 30.346 30.627 30.918 99999.999 99999.999 99999.999 99999.999 99999.999 49.314 45.823 42.957 40.569 38.557 36.850 35.391 34.142 33.068 32.147 31.358 30.687 30.122 29.655 29.282 28.814 28.769 28.742 28.734 28.745 28.777 28.832 28.910 29.012 29.139 29.292 29.468 29.666 29.884 30.118 30.364 30.618 30.874 99999.999 99999.999 99999.999 49.286 45.796 42.931 40.543 38.531 36.824 35.365 34.114 33.040 32.117 31.325 30.651 30.081 29.608 29.226 28.733 28.680 28.643 28.623 28.620 28.637 28.673 28.729 28.806 28.905 29.025 29.166 29.327 29.506 29.701 29.908 30.125 30.347 30.572 99999.999 99999.999 49.257 45.768 42.904 40.517 38.506 36.798 35.339 34.088 33.012 32.087 31.293 30.615 30.041 29.562 29.173 28.656 28.596 28.551 28.521 28.508 28.511 28.531 28.570 28.627 28.703 28.798 28.911 29.042 29.190 29.352 29.527 29.712 29.904 30.101 30.299 30.495 49.229 45.741 42.878 40.491 38.480 36.772 35.313 34.061 32.984 32.057 31.261 30.580 30.002 29.519 29.123 28.584 28.518 28.465 28.427 28.404 28.396 28.404 28.428 28.469 28.526 28.601 28.691 28.798 28.920 29.056 29.203 29.361 29.527 29.699 29.873 30.049 48.955 45.473 42.618 40.237 38.231 36.524 35.063 33.805 32.719 31.779 30.965 30.262 29.655 29.134 28.691 28.015 27.911 27.817 27.732 27.657 27.592 27.536 27.489 27.451 27.422 27.401 27.389 27.385 27.390 27.402 27.421 27.448 27.481 27.520 27.565 27.615 48.691 45.214 42.366 39.992 37.990 36.286 34.824 33.564 32.473 31.524 30.699 29.981 29.355 28.812 28.342 27.594 27.472 27.358 27.253 27.156 27.066 26.984 26.910 26.842 26.782 26.728 26.681 26.641 26.606 26.578 26.555 26.537 26.525 26.518 26.516 26.519 48.435 44.962 42.121 39.755 37.758 36.056 34.596 33.335 32.241 31.287 30.454 29.726 29.088 28.529 28.041 27.247 27.114 26.989 26.872 26.762 26.658 26.562 26.472 26.389 26.312 26.241 26.176 26.116 26.062 26.013 25.969 25.930 25.895 25.865 25.840 25.818 48.186 44.716 41.883 39.523 37.531 35.834 34.376 33.115 32.020 31.063 30.225 29.489 28.842 28.273 27.773 26.947 26.807 26.674 26.548 26.430 26.318 26.212 26.113 26.019 25.932 25.850 25.773 25.702 25.635 25.574 25.517 25.465 25.417 25.373 25.333 25.298 47.943 44.476 41.650 39.297 37.311 35.618 34.163 32.904 31.808 30.849 30.008 29.268 28.614 28.037 27.528 26.679 26.534 26.395 26.264 26.139 26.021 25.909 25.803 25.702 25.607 25.518 25.434 25.354 25.280 25.210 25.144 25.083 25.026 24.973 24.924 24.879 47.705 44.241 41.422 39.076 37.096 35.408 33.956 32.699 31.603 30.644 29.801 29.057 28.400 27.817 27.300 26.435 26.285 26.143 26.007 25.878 25.755 25.638 25.527 25.422 25.322 25.227 25.137 25.052 24.972 24.896 24.824 24.757 24.693 24.634 24.578 24.527 47.471 44.010 41.198 38.859 36.885 35.202 33.754 32.499 31.405 30.447 29.602 28.857 28.196 27.609 27.087 26.209 26.056 25.911 25.772 25.640 25.513 25.393 25.278 25.169 25.065 24.966 24.872 24.782 24.698 24.617 24.541 24.469 24.401 24.337 24.277 24.220 99999.999 43.782 40.978 38.647 36.679 35.001 33.557 32.305 31.213 30.255 29.411 28.664 28.001 27.412 26.886 25.998 25.843 25.695 25.554 25.419 25.290 25.167 25.049 24.937 24.830 24.728 24.630 24.538 24.450 24.366 24.287 24.211 24.140 24.072 24.008 23.948 Cu+2 Cu(+2) P-T:All Charge = 2. Radius(Å) = 2.75 Alk. = 0.000 Ref: Shock07 5 1.125 1 0.125 4 1.000 16 -0.500 2 -0.125 6 -2.074 -1.481 -0.975 -0.542 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.074 -1.481 -0.975 -0.542 -0.165 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.075 -1.481 -0.976 -0.542 -0.165 0.167 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.075 -1.481 -0.976 -0.542 -0.165 0.166 0.463 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.075 -1.482 -0.976 -0.543 -0.166 0.166 0.462 0.731 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.076 -1.483 -0.977 -0.544 -0.167 0.165 0.461 0.730 0.976 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.077 -1.484 -0.978 -0.545 -0.168 0.163 0.460 0.728 0.974 1.204 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.079 -1.485 -0.980 -0.547 -0.170 0.162 0.458 0.726 0.972 1.201 1.419 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.081 -1.488 -0.983 -0.549 -0.173 0.159 0.455 0.723 0.968 1.197 1.414 1.624 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.084 -1.491 -0.986 -0.553 -0.176 0.155 0.451 0.718 0.964 1.192 1.408 1.617 1.817 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.087 -1.495 -0.990 -0.557 -0.181 0.151 0.446 0.713 0.958 1.185 1.400 1.607 1.807 1.980 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.092 -1.500 -0.996 -0.562 -0.186 0.145 0.440 0.706 0.950 1.176 1.390 1.594 1.792 1.975 2.059 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.095 -1.504 -1.000 -0.567 -0.191 0.140 0.435 0.701 0.944 1.170 1.382 1.585 1.780 1.965 2.118 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.100 -1.510 -1.006 -0.573 -0.197 0.134 0.428 0.694 0.936 1.161 1.371 1.571 1.763 1.947 2.132 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.105 -1.516 -1.011 -0.579 -0.203 0.127 0.421 0.687 0.928 1.152 1.361 1.558 1.747 1.927 2.117 -0.097 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.110 -1.521 -1.017 -0.584 -0.209 0.121 0.415 0.680 0.921 1.143 1.351 1.546 1.730 1.907 2.093 1.322 0.681 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.114 -1.526 -1.023 -0.590 -0.215 0.115 0.409 0.673 0.913 1.135 1.341 1.534 1.715 1.887 2.065 1.668 1.420 1.001 0.398 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.119 -1.532 -1.028 -0.596 -0.220 0.109 0.402 0.666 0.906 1.127 1.331 1.522 1.700 1.867 2.037 1.825 1.702 1.500 1.196 0.788 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.123 -1.537 -1.034 -0.601 -0.226 0.103 0.396 0.659 0.899 1.119 1.322 1.511 1.687 1.849 2.010 1.914 1.847 1.737 1.571 1.337 1.038 0.702 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.128 -1.542 -1.039 -0.607 -0.232 0.098 0.390 0.653 0.892 1.111 1.313 1.501 1.674 1.832 1.985 1.971 1.935 1.872 1.775 1.635 1.448 1.219 0.960 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.132 -1.547 -1.044 -0.612 -0.237 0.092 0.384 0.646 0.885 1.103 1.305 1.491 1.662 1.817 1.963 2.008 1.992 1.957 1.899 1.812 1.694 1.541 1.359 1.154 0.941 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.136 -1.552 -1.050 -0.617 -0.243 0.086 0.378 0.640 0.878 1.096 1.297 1.481 1.650 1.804 1.943 2.033 2.031 2.014 1.981 1.927 1.851 1.749 1.623 1.473 1.307 1.131 0.955 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.140 -1.557 -1.055 -0.623 -0.248 0.081 0.372 0.634 0.871 1.089 1.289 1.472 1.640 1.791 1.927 2.051 2.058 2.054 2.037 2.005 1.957 1.889 1.802 1.695 1.570 1.432 1.285 1.134 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.144 -1.562 -1.060 -0.628 -0.253 0.075 0.367 0.628 0.865 1.082 1.281 1.464 1.630 1.780 1.913 2.063 2.077 2.082 2.077 2.060 2.031 1.987 1.927 1.852 1.760 1.655 1.538 1.413 1.283 1.150 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.148 -1.566 -1.065 -0.633 -0.258 0.070 0.361 0.622 0.859 1.075 1.273 1.455 1.621 1.770 1.902 2.071 2.090 2.102 2.106 2.100 2.084 2.057 2.018 1.965 1.899 1.821 1.730 1.630 1.523 1.409 1.292 99999.999 99999.999 99999.999 99999.999 99999.999 -2.152 -1.571 -1.070 -0.638 -0.263 0.065 0.356 0.616 0.852 1.068 1.266 1.447 1.613 1.762 1.892 2.076 2.099 2.116 2.127 2.129 2.124 2.109 2.085 2.049 2.003 1.945 1.877 1.799 1.712 1.618 1.518 1.414 1.306 99999.999 99999.999 99999.999 -2.156 -1.576 -1.075 -0.643 -0.269 0.060 0.350 0.611 0.846 1.061 1.259 1.440 1.605 1.754 1.884 2.079 2.105 2.126 2.142 2.151 2.153 2.148 2.135 2.112 2.081 2.039 1.989 1.929 1.861 1.785 1.703 1.614 1.521 1.424 99999.999 99999.999 -2.160 -1.580 -1.079 -0.648 -0.274 0.054 0.345 0.605 0.840 1.055 1.252 1.432 1.597 1.746 1.878 2.080 2.109 2.133 2.153 2.167 2.175 2.177 2.173 2.160 2.140 2.112 2.076 2.031 1.979 1.919 1.852 1.779 1.701 1.617 1.529 1.437 -2.163 -1.585 -1.084 -0.653 -0.278 0.049 0.340 0.599 0.834 1.048 1.245 1.425 1.590 1.739 1.871 2.079 2.111 2.138 2.161 2.179 2.192 2.200 2.202 2.197 2.186 2.168 2.143 2.111 2.072 2.025 1.973 1.914 1.849 1.779 1.704 1.624 -2.196 -1.626 -1.128 -0.698 -0.325 0.002 0.291 0.548 0.780 0.990 1.182 1.359 1.521 1.670 1.805 2.038 2.079 2.117 2.154 2.189 2.221 2.252 2.281 2.307 2.332 2.354 2.374 2.392 2.408 2.421 2.432 2.440 2.446 2.450 2.451 2.450 -2.224 -1.663 -1.168 -0.739 -0.366 -0.040 0.247 0.503 0.732 0.940 1.128 1.301 1.460 1.607 1.741 1.978 2.020 2.061 2.101 2.139 2.176 2.211 2.245 2.278 2.310 2.340 2.370 2.398 2.425 2.451 2.476 2.500 2.523 2.544 2.565 2.585 -2.248 -1.697 -1.205 -0.777 -0.404 -0.079 0.208 0.463 0.690 0.895 1.081 1.251 1.407 1.551 1.683 1.917 1.960 2.001 2.041 2.080 2.117 2.154 2.189 2.224 2.257 2.290 2.321 2.352 2.382 2.412 2.440 2.468 2.496 2.523 2.549 2.575 -2.269 -1.727 -1.238 -0.811 -0.440 -0.114 0.172 0.426 0.652 0.855 1.039 1.206 1.360 1.501 1.631 1.861 1.903 1.944 1.984 2.022 2.060 2.096 2.131 2.166 2.199 2.232 2.264 2.296 2.326 2.356 2.386 2.415 2.443 2.471 2.499 2.526 -2.287 -1.755 -1.270 -0.844 -0.472 -0.148 0.138 0.391 0.617 0.819 1.001 1.166 1.317 1.456 1.583 1.810 1.851 1.891 1.930 1.968 2.005 2.041 2.076 2.110 2.143 2.175 2.207 2.238 2.269 2.298 2.328 2.356 2.385 2.413 2.440 2.467 -2.304 -1.782 -1.299 -0.874 -0.504 -0.179 0.107 0.359 0.584 0.785 0.966 1.130 1.279 1.415 1.541 1.763 1.804 1.843 1.881 1.919 1.955 1.990 2.024 2.058 2.090 2.122 2.153 2.184 2.214 2.243 2.272 2.300 2.328 2.355 2.382 2.409 -2.318 -1.807 -1.327 -0.903 -0.533 -0.209 0.077 0.329 0.553 0.753 0.933 1.096 1.244 1.378 1.502 1.721 1.760 1.799 1.837 1.873 1.909 1.943 1.977 2.010 2.041 2.073 2.103 2.133 2.162 2.191 2.219 2.247 2.274 2.301 2.327 2.353 99999.999 -1.830 -1.354 -0.931 -0.561 -0.237 0.048 0.300 0.524 0.724 0.903 1.064 1.211 1.344 1.466 1.682 1.721 1.759 1.796 1.831 1.866 1.900 1.933 1.965 1.997 2.027 2.057 2.086 2.115 2.143 2.170 2.197 2.224 2.250 2.276 2.301 Cu+2 Cu(+2) P-T:All Charge = 2. Radius(Å) = 2.75 Alk. = 0.000 Ref: Shock07 4 1.000 1 1.000 16 -0.500 2 0.250 31 -21.087 -18.770 -16.780 -15.056 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -21.087 -18.770 -16.780 -15.056 -13.546 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -21.087 -18.771 -16.781 -15.056 -13.546 -12.211 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -21.088 -18.771 -16.781 -15.057 -13.547 -12.211 -11.017 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -21.089 -18.773 -16.782 -15.058 -13.548 -12.212 -11.018 -9.941 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -21.091 -18.774 -16.784 -15.060 -13.550 -12.214 -11.020 -9.943 -8.963 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -21.093 -18.777 -16.787 -15.062 -13.553 -12.217 -11.023 -9.946 -8.966 -8.064 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -21.097 -18.781 -16.791 -15.066 -13.556 -12.220 -11.027 -9.950 -8.970 -8.069 -7.231 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -21.102 -18.786 -16.796 -15.071 -13.561 -12.226 -11.032 -9.956 -8.976 -8.076 -7.239 -6.450 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -21.109 -18.793 -16.803 -15.078 -13.568 -12.233 -11.039 -9.964 -8.985 -8.085 -7.250 -6.463 -5.715 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -21.118 -18.802 -16.812 -15.087 -13.577 -12.242 -11.049 -9.973 -8.995 -8.097 -7.263 -6.479 -5.735 -5.031 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -21.129 -18.814 -16.824 -15.099 -13.589 -12.253 -11.061 -9.986 -9.008 -8.111 -7.280 -6.500 -5.761 -5.055 -4.425 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -21.138 -18.823 -16.833 -15.107 -13.597 -12.262 -11.070 -9.995 -9.018 -8.123 -7.293 -6.516 -5.781 -5.078 -4.399 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -21.151 -18.836 -16.845 -15.120 -13.610 -12.274 -11.082 -10.009 -9.033 -8.138 -7.311 -6.538 -5.809 -5.112 -4.419 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -21.163 -18.849 -16.858 -15.132 -13.622 -12.287 -11.095 -10.022 -9.047 -8.154 -7.329 -6.560 -5.836 -5.147 -4.459 -5.432 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -21.176 -18.862 -16.870 -15.145 -13.634 -12.299 -11.108 -10.035 -9.061 -8.169 -7.346 -6.580 -5.862 -5.181 -4.505 -4.281 -4.632 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -21.188 -18.874 -16.883 -15.157 -13.646 -12.311 -11.120 -10.048 -9.074 -8.183 -7.362 -6.600 -5.887 -5.213 -4.552 -4.013 -4.044 -4.214 -4.523 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -21.200 -18.886 -16.895 -15.169 -13.658 -12.323 -11.132 -10.060 -9.087 -8.198 -7.379 -6.619 -5.911 -5.244 -4.597 -3.901 -3.831 -3.827 -3.906 -4.064 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -21.212 -18.899 -16.907 -15.181 -13.670 -12.335 -11.144 -10.072 -9.100 -8.212 -7.394 -6.637 -5.933 -5.273 -4.639 -3.843 -3.728 -3.651 -3.622 -3.647 -3.721 -3.819 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -21.224 -18.911 -16.919 -15.192 -13.681 -12.346 -11.156 -10.085 -9.113 -8.226 -7.409 -6.655 -5.954 -5.300 -4.677 -3.812 -3.673 -3.558 -3.474 -3.426 -3.416 -3.440 -3.482 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -21.235 -18.923 -16.931 -15.204 -13.693 -12.358 -11.167 -10.097 -9.126 -8.239 -7.424 -6.672 -5.974 -5.324 -4.711 -3.796 -3.641 -3.505 -3.390 -3.300 -3.238 -3.204 -3.195 -3.201 -3.211 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -21.247 -18.935 -16.943 -15.216 -13.704 -12.369 -11.179 -10.109 -9.138 -8.252 -7.439 -6.688 -5.992 -5.347 -4.742 -3.789 -3.624 -3.474 -3.340 -3.224 -3.130 -3.057 -3.006 -2.974 -2.955 -2.943 -2.930 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -21.259 -18.947 -16.954 -15.227 -13.716 -12.380 -11.190 -10.120 -9.150 -8.265 -7.453 -6.703 -6.010 -5.368 -4.769 -3.787 -3.615 -3.456 -3.309 -3.177 -3.061 -2.963 -2.882 -2.819 -2.771 -2.734 -2.705 -2.680 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -21.270 -18.958 -16.966 -15.238 -13.727 -12.392 -11.201 -10.132 -9.162 -8.278 -7.466 -6.718 -6.027 -5.387 -4.793 -3.790 -3.613 -3.446 -3.291 -3.147 -3.017 -2.901 -2.799 -2.713 -2.641 -2.581 -2.532 -2.491 -2.455 -2.424 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -21.281 -18.970 -16.977 -15.250 -13.738 -12.402 -11.213 -10.143 -9.174 -8.291 -7.480 -6.733 -6.042 -5.404 -4.813 -3.795 -3.614 -3.443 -3.281 -3.129 -2.989 -2.860 -2.743 -2.640 -2.549 -2.470 -2.402 -2.344 -2.294 -2.250 -2.212 99999.999 99999.999 99999.999 99999.999 99999.999 -21.293 -18.982 -16.989 -15.261 -13.749 -12.413 -11.223 -10.154 -9.186 -8.303 -7.493 -6.747 -6.057 -5.420 -4.831 -3.802 -3.619 -3.443 -3.277 -3.119 -2.971 -2.833 -2.706 -2.589 -2.484 -2.390 -2.306 -2.232 -2.167 -2.111 -2.061 -2.017 -1.980 99999.999 99999.999 99999.999 -21.304 -18.993 -17.000 -15.272 -13.760 -12.424 -11.234 -10.165 -9.197 -8.315 -7.506 -6.760 -6.072 -5.436 -4.847 -3.811 -3.625 -3.447 -3.277 -3.115 -2.961 -2.816 -2.680 -2.554 -2.438 -2.332 -2.235 -2.148 -2.070 -2.000 -1.938 -1.884 -1.836 -1.794 99999.999 99999.999 -21.315 -19.004 -17.011 -15.283 -13.770 -12.435 -11.245 -10.176 -9.209 -8.327 -7.518 -6.773 -6.086 -5.450 -4.862 -3.820 -3.633 -3.453 -3.280 -3.114 -2.956 -2.806 -2.664 -2.531 -2.406 -2.290 -2.183 -2.085 -1.995 -1.914 -1.841 -1.775 -1.716 -1.665 -1.620 -1.582 -21.326 -19.016 -17.022 -15.293 -13.781 -12.445 -11.256 -10.187 -9.220 -8.338 -7.530 -6.786 -6.099 -5.464 -4.876 -3.831 -3.642 -3.460 -3.285 -3.117 -2.955 -2.801 -2.655 -2.515 -2.384 -2.261 -2.145 -2.038 -1.939 -1.848 -1.764 -1.688 -1.619 -1.557 -1.502 -1.454 -21.431 -19.124 -17.128 -15.397 -13.883 -12.546 -11.356 -10.289 -9.325 -8.447 -7.644 -6.906 -6.224 -5.592 -5.006 -3.953 -3.760 -3.571 -3.388 -3.210 -3.037 -2.868 -2.704 -2.544 -2.389 -2.238 -2.091 -1.948 -1.810 -1.675 -1.545 -1.419 -1.297 -1.179 -1.065 -0.956 -21.529 -19.225 -17.228 -15.494 -13.977 -12.639 -11.448 -10.382 -9.419 -8.544 -7.745 -7.011 -6.333 -5.706 -5.123 -4.075 -3.881 -3.693 -3.509 -3.330 -3.156 -2.985 -2.819 -2.656 -2.498 -2.343 -2.191 -2.043 -1.898 -1.756 -1.617 -1.481 -1.348 -1.218 -1.091 -0.966 -21.623 -19.321 -17.322 -15.586 -14.066 -12.726 -11.535 -10.468 -9.506 -8.633 -7.836 -7.105 -6.431 -5.807 -5.229 -4.186 -3.994 -3.806 -3.624 -3.445 -3.271 -3.102 -2.936 -2.773 -2.615 -2.460 -2.308 -2.159 -2.014 -1.871 -1.731 -1.594 -1.459 -1.327 -1.197 -1.069 -21.712 -19.413 -17.413 -15.673 -14.151 -12.809 -11.616 -10.548 -9.586 -8.714 -7.919 -7.191 -6.520 -5.899 -5.323 -4.287 -4.096 -3.910 -3.728 -3.551 -3.378 -3.209 -3.045 -2.883 -2.726 -2.572 -2.421 -2.273 -2.128 -1.986 -1.847 -1.710 -1.576 -1.444 -1.315 -1.187 -21.797 -19.502 -17.499 -15.757 -14.233 -12.888 -11.693 -10.625 -9.662 -8.791 -7.997 -7.270 -6.601 -5.983 -5.410 -4.379 -4.189 -4.004 -3.824 -3.648 -3.476 -3.308 -3.145 -2.985 -2.828 -2.675 -2.525 -2.379 -2.235 -2.094 -1.956 -1.820 -1.687 -1.556 -1.428 -1.302 -21.881 -19.588 -17.583 -15.838 -14.311 -12.964 -11.768 -10.698 -9.735 -8.863 -8.069 -7.343 -6.676 -6.060 -5.490 -4.464 -4.275 -4.091 -3.911 -3.736 -3.566 -3.399 -3.236 -3.077 -2.922 -2.770 -2.621 -2.476 -2.333 -2.193 -2.056 -1.922 -1.790 -1.660 -1.533 -1.408 -21.962 -19.671 -17.665 -15.917 -14.387 -13.038 -11.839 -10.768 -9.804 -8.932 -8.138 -7.413 -6.747 -6.132 -5.564 -4.542 -4.354 -4.171 -3.992 -3.818 -3.648 -3.482 -3.321 -3.163 -3.008 -2.857 -2.709 -2.565 -2.423 -2.284 -2.148 -2.015 -1.884 -1.756 -1.630 -1.506 99999.999 -19.754 -17.744 -15.993 -14.461 -13.109 -11.909 -10.836 -9.871 -8.998 -8.204 -7.479 -6.814 -6.200 -5.633 -4.614 -4.427 -4.245 -4.067 -3.894 -3.725 -3.560 -3.399 -3.241 -3.088 -2.938 -2.791 -2.647 -2.506 -2.368 -2.233 -2.101 -1.971 -1.843 -1.718 -1.595 CuCl+ CuCl(1) P-T:All Charge = 1. Radius(Å) = 2.31 Alk. = 0.000 Ref: Shock07 6 1.125 1 -0.500 2 -0.125 6 0.125 4 1.000 16 1.000 3 -2.509 -1.881 -1.436 -1.118 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.509 -1.881 -1.436 -1.118 -0.893 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.509 -1.881 -1.436 -1.118 -0.893 -0.742 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.509 -1.881 -1.437 -1.118 -0.893 -0.742 -0.651 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.509 -1.881 -1.437 -1.118 -0.893 -0.742 -0.651 -0.613 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.509 -1.881 -1.437 -1.118 -0.893 -0.742 -0.651 -0.612 -0.620 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.509 -1.882 -1.437 -1.118 -0.893 -0.741 -0.650 -0.611 -0.618 -0.671 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.509 -1.882 -1.437 -1.118 -0.893 -0.741 -0.649 -0.610 -0.616 -0.668 -0.768 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.509 -1.882 -1.438 -1.119 -0.893 -0.740 -0.648 -0.608 -0.613 -0.663 -0.760 -0.916 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.509 -1.883 -1.439 -1.119 -0.893 -0.740 -0.647 -0.605 -0.609 -0.657 -0.751 -0.901 -1.130 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.509 -1.884 -1.439 -1.120 -0.893 -0.739 -0.645 -0.602 -0.604 -0.649 -0.740 -0.882 -1.097 -1.441 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.509 -1.885 -1.441 -1.120 -0.893 -0.738 -0.643 -0.598 -0.598 -0.640 -0.725 -0.860 -1.059 -1.363 -1.955 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.509 -1.886 -1.442 -1.121 -0.893 -0.738 -0.641 -0.595 -0.594 -0.633 -0.715 -0.844 -1.032 -1.313 -1.802 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.510 -1.888 -1.443 -1.122 -0.893 -0.737 -0.639 -0.592 -0.588 -0.624 -0.701 -0.822 -0.997 -1.250 -1.656 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.511 -1.890 -1.445 -1.123 -0.894 -0.736 -0.637 -0.588 -0.582 -0.615 -0.688 -0.802 -0.965 -1.196 -1.548 -3.978 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.512 -1.892 -1.447 -1.125 -0.894 -0.736 -0.636 -0.585 -0.576 -0.607 -0.675 -0.783 -0.937 -1.149 -1.461 -2.623 -3.384 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.513 -1.894 -1.449 -1.126 -0.895 -0.735 -0.634 -0.581 -0.571 -0.599 -0.664 -0.766 -0.910 -1.107 -1.387 -2.250 -2.635 -3.203 -4.039 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.514 -1.896 -1.451 -1.127 -0.896 -0.735 -0.633 -0.578 -0.566 -0.592 -0.653 -0.750 -0.886 -1.070 -1.324 -2.044 -2.311 -2.659 -3.125 -3.746 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.516 -1.898 -1.453 -1.129 -0.896 -0.735 -0.631 -0.576 -0.561 -0.585 -0.642 -0.735 -0.864 -1.036 -1.269 -1.902 -2.112 -2.369 -2.688 -3.090 -3.592 -4.195 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.517 -1.900 -1.455 -1.131 -0.897 -0.735 -0.630 -0.573 -0.557 -0.578 -0.633 -0.721 -0.843 -1.005 -1.220 -1.794 -1.971 -2.177 -2.424 -2.720 -3.077 -3.503 -3.997 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.519 -1.903 -1.457 -1.132 -0.898 -0.735 -0.629 -0.570 -0.553 -0.572 -0.623 -0.708 -0.824 -0.977 -1.177 -1.707 -1.861 -2.037 -2.240 -2.477 -2.753 -3.076 -3.449 -3.869 -4.331 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.521 -1.905 -1.459 -1.134 -0.899 -0.735 -0.628 -0.568 -0.549 -0.566 -0.615 -0.695 -0.807 -0.952 -1.138 -1.634 -1.772 -1.926 -2.101 -2.300 -2.527 -2.787 -3.082 -3.414 -3.782 -4.180 -4.599 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.523 -1.908 -1.462 -1.136 -0.900 -0.735 -0.627 -0.566 -0.545 -0.560 -0.606 -0.683 -0.790 -0.929 -1.104 -1.571 -1.696 -1.835 -1.990 -2.163 -2.357 -2.575 -2.820 -3.092 -3.393 -3.721 -4.070 -4.436 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.526 -1.910 -1.464 -1.138 -0.901 -0.735 -0.626 -0.564 -0.542 -0.554 -0.599 -0.672 -0.775 -0.907 -1.073 -1.516 -1.631 -1.758 -1.898 -2.052 -2.222 -2.411 -2.621 -2.852 -3.105 -3.381 -3.676 -3.988 -4.312 -4.644 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.528 -1.913 -1.467 -1.140 -0.903 -0.736 -0.626 -0.562 -0.538 -0.549 -0.591 -0.662 -0.761 -0.888 -1.046 -1.467 -1.574 -1.691 -1.819 -1.959 -2.112 -2.279 -2.463 -2.664 -2.883 -3.120 -3.374 -3.643 -3.925 -4.216 -4.512 99999.999 99999.999 99999.999 99999.999 99999.999 -2.531 -1.916 -1.469 -1.142 -0.904 -0.736 -0.625 -0.560 -0.535 -0.544 -0.584 -0.652 -0.747 -0.869 -1.021 -1.422 -1.523 -1.632 -1.750 -1.879 -2.018 -2.169 -2.334 -2.512 -2.705 -2.913 -3.135 -3.371 -3.619 -3.875 -4.139 -4.407 -4.676 99999.999 99999.999 99999.999 -2.533 -1.919 -1.472 -1.144 -0.905 -0.737 -0.625 -0.559 -0.532 -0.539 -0.577 -0.643 -0.735 -0.853 -0.998 -1.382 -1.477 -1.580 -1.690 -1.809 -1.937 -2.076 -2.225 -2.386 -2.559 -2.745 -2.942 -3.151 -3.371 -3.600 -3.836 -4.077 -4.321 -4.566 99999.999 99999.999 -2.536 -1.922 -1.475 -1.146 -0.907 -0.737 -0.624 -0.557 -0.529 -0.535 -0.571 -0.634 -0.723 -0.837 -0.977 -1.345 -1.435 -1.532 -1.636 -1.747 -1.866 -1.994 -2.132 -2.279 -2.436 -2.604 -2.782 -2.970 -3.167 -3.373 -3.586 -3.804 -4.026 -4.250 -4.474 -4.697 -2.539 -1.925 -1.477 -1.148 -0.908 -0.738 -0.624 -0.556 -0.526 -0.531 -0.565 -0.625 -0.711 -0.822 -0.957 -1.311 -1.397 -1.489 -1.587 -1.691 -1.803 -1.923 -2.050 -2.186 -2.330 -2.484 -2.646 -2.817 -2.996 -3.183 -3.377 -3.576 -3.779 -3.984 -4.191 -4.397 -2.575 -1.961 -1.508 -1.173 -0.927 -0.749 -0.626 -0.547 -0.506 -0.497 -0.515 -0.557 -0.621 -0.705 -0.807 -1.066 -1.127 -1.190 -1.257 -1.326 -1.399 -1.475 -1.554 -1.636 -1.721 -1.810 -1.902 -1.997 -2.095 -2.196 -2.300 -2.406 -2.515 -2.627 -2.740 -2.855 -2.622 -2.003 -1.545 -1.203 -0.950 -0.765 -0.634 -0.547 -0.497 -0.477 -0.483 -0.511 -0.560 -0.625 -0.707 -0.914 -0.962 -1.013 -1.065 -1.119 -1.175 -1.233 -1.294 -1.356 -1.420 -1.486 -1.554 -1.624 -1.696 -1.769 -1.844 -1.921 -1.999 -2.079 -2.160 -2.242 -2.677 -2.050 -1.585 -1.237 -0.977 -0.785 -0.647 -0.553 -0.494 -0.465 -0.461 -0.479 -0.516 -0.568 -0.636 -0.808 -0.848 -0.890 -0.933 -0.978 -1.025 -1.073 -1.123 -1.174 -1.226 -1.281 -1.336 -1.393 -1.451 -1.511 -1.571 -1.633 -1.696 -1.760 -1.825 -1.891 -2.738 -2.102 -1.630 -1.274 -1.007 -0.809 -0.664 -0.563 -0.497 -0.461 -0.449 -0.457 -0.484 -0.526 -0.582 -0.729 -0.763 -0.799 -0.836 -0.875 -0.915 -0.956 -0.999 -1.043 -1.088 -1.134 -1.182 -1.230 -1.280 -1.331 -1.383 -1.435 -1.489 -1.544 -1.599 -1.656 -2.805 -2.158 -1.677 -1.314 -1.041 -0.836 -0.685 -0.577 -0.505 -0.461 -0.442 -0.443 -0.462 -0.495 -0.542 -0.668 -0.698 -0.729 -0.762 -0.796 -0.831 -0.867 -0.905 -0.943 -0.983 -1.024 -1.066 -1.108 -1.152 -1.197 -1.243 -1.289 -1.336 -1.384 -1.433 -1.483 -2.876 -2.217 -1.727 -1.357 -1.077 -0.865 -0.708 -0.594 -0.516 -0.467 -0.441 -0.435 -0.447 -0.473 -0.512 -0.621 -0.647 -0.675 -0.704 -0.734 -0.765 -0.797 -0.831 -0.865 -0.901 -0.937 -0.975 -1.013 -1.053 -1.093 -1.134 -1.176 -1.218 -1.262 -1.306 -1.351 -2.951 -2.279 -1.780 -1.402 -1.115 -0.897 -0.734 -0.615 -0.530 -0.475 -0.444 -0.432 -0.437 -0.457 -0.489 -0.584 -0.607 -0.632 -0.657 -0.684 -0.712 -0.742 -0.772 -0.803 -0.835 -0.868 -0.903 -0.937 -0.973 -1.010 -1.047 -1.086 -1.125 -1.164 -1.205 -1.246 99999.999 -2.343 -1.834 -1.449 -1.154 -0.930 -0.762 -0.637 -0.547 -0.487 -0.450 -0.433 -0.432 -0.446 -0.472 -0.555 -0.575 -0.597 -0.621 -0.645 -0.670 -0.697 -0.724 -0.753 -0.782 -0.813 -0.844 -0.876 -0.909 -0.943 -0.977 -1.012 -1.048 -1.085 -1.123 -1.161 CuCl+ CuCl(1) P-T:All Charge = 1. Radius(Å) = 2.31 Alk. = 0.000 Ref: Shock07 5 1.000 1 -0.500 2 0.250 31 1.000 16 1.000 3 -21.521 -19.171 -17.241 -15.632 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -21.521 -19.171 -17.241 -15.632 -14.274 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -21.521 -19.171 -17.242 -15.632 -14.274 -13.119 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 6 1.125 1 -0.500 2 -0.125 6 0.125 4 1.000 16 2.000 3 -1.498 -0.791 -0.360 -0.109 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.498 -0.791 -0.360 -0.109 0.009 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.497 -0.791 -0.359 -0.109 0.009 0.022 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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-8.874 -8.764 -8.730 -8.876 -8.949 -9.038 -9.144 -9.270 -9.415 -9.583 -9.774 -9.991 -10.234 -10.504 -10.801 -11.121 -11.462 -11.819 -12.186 99999.999 99999.999 99999.999 99999.999 99999.999 -20.559 -18.138 -16.209 -14.646 -13.365 -12.312 -11.444 -10.731 -10.149 -9.683 -9.317 -9.040 -8.845 -8.725 -8.679 -8.799 -8.863 -8.941 -9.035 -9.145 -9.273 -9.419 -9.586 -9.773 -9.982 -10.213 -10.466 -10.740 -11.032 -11.339 -11.657 -11.982 -12.310 99999.999 99999.999 99999.999 -20.566 -18.143 -16.213 -14.649 -13.367 -12.312 -11.441 -10.726 -10.141 -9.671 -9.301 -9.019 -8.817 -8.690 -8.632 -8.728 -8.784 -8.853 -8.936 -9.033 -9.146 -9.276 -9.423 -9.587 -9.770 -9.972 -10.192 -10.429 -10.683 -10.950 -11.229 -11.516 -11.806 -12.097 99999.999 99999.999 -20.573 -18.149 -16.218 -14.652 -13.369 -12.311 -11.439 -10.721 -10.134 -9.660 -9.286 -8.999 -8.792 -8.657 -8.590 -8.662 -8.710 -8.771 -8.845 -8.932 -9.033 -9.148 -9.279 -9.425 -9.587 -9.765 -9.959 -10.169 -10.392 -10.628 -10.875 -11.130 -11.390 -11.652 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-7.505 -7.526 -7.551 -7.580 -7.613 -7.650 -7.691 -7.736 -7.783 -7.834 -21.060 -18.533 -16.526 -14.893 -13.545 -12.423 -11.482 -10.690 -10.021 -9.456 -8.979 -8.579 -8.245 -7.968 -7.742 -7.420 -7.374 -7.333 -7.298 -7.268 -7.243 -7.223 -7.208 -7.197 -7.190 -7.188 -7.189 -7.195 -7.205 -7.219 -7.236 -7.257 -7.281 -7.308 -7.339 -7.373 -21.222 -18.657 -16.625 -14.974 -13.610 -12.474 -11.519 -10.713 -10.030 -9.450 -8.958 -8.541 -8.189 -7.894 -7.648 -7.284 -7.229 -7.180 -7.135 -7.096 -7.061 -7.031 -7.005 -6.984 -6.967 -6.954 -6.945 -6.939 -6.938 -6.940 -6.945 -6.954 -6.967 -6.982 -7.000 -7.022 -21.394 -18.787 -16.732 -15.061 -13.681 -12.530 -11.562 -10.743 -10.047 -9.454 -8.948 -8.516 -8.149 -7.838 -7.576 -7.176 -7.114 -7.057 -7.005 -6.958 -6.915 -6.877 -6.843 -6.814 -6.788 -6.767 -6.749 -6.735 -6.725 -6.718 -6.715 -6.714 -6.717 -6.723 -6.733 -6.745 -21.575 -18.925 -16.843 -15.153 -13.758 -12.593 -11.611 -10.780 -10.072 -9.466 -8.947 -8.503 -8.122 -7.797 -7.520 -7.090 -7.022 -6.958 -6.900 -6.846 -6.797 -6.752 -6.712 -6.676 -6.643 -6.615 -6.590 -6.569 -6.552 -6.538 -6.527 -6.520 -6.515 -6.514 -6.516 -6.520 99999.999 -19.067 -16.960 -15.251 -13.839 -12.659 -11.665 -10.822 -10.102 -9.485 -8.955 -8.498 -8.105 -7.768 -7.478 -7.022 -6.947 -6.878 -6.814 -6.755 -6.700 -6.650 -6.604 -6.562 -6.524 -6.490 -6.460 -6.433 -6.409 -6.389 -6.373 -6.359 -6.349 -6.341 -6.337 -6.336 CuCl3- CuCl3(-1) P-T:All Charge =-1. Radius(Å) = 1.81 Alk. = 0.000 Ref: Shock07 6 1.125 1 -0.500 2 -0.125 6 0.125 4 1.000 16 3.000 3 -0.128 0.809 1.366 1.677 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.128 0.809 1.366 1.677 1.811 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.128 0.810 1.367 1.677 1.811 1.809 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.127 0.810 1.367 1.678 1.812 1.809 1.697 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.125 0.812 1.369 1.680 1.813 1.811 1.699 1.493 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.123 0.814 1.371 1.682 1.815 1.813 1.702 1.496 1.207 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.119 0.817 1.374 1.685 1.819 1.817 1.706 1.501 1.213 0.841 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.114 0.822 1.378 1.689 1.823 1.822 1.712 1.508 1.222 0.852 0.392 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.106 0.828 1.384 1.695 1.830 1.829 1.720 1.518 1.233 0.868 0.412 -0.155 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.097 0.836 1.392 1.703 1.838 1.839 1.731 1.531 1.249 0.887 0.439 -0.116 -0.825 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.085 0.847 1.402 1.713 1.849 1.851 1.744 1.547 1.269 0.912 0.473 -0.068 -0.747 -1.669 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.070 0.860 1.415 1.726 1.863 1.866 1.762 1.568 1.293 0.944 0.514 -0.009 -0.656 -1.504 -2.874 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.058 0.870 1.424 1.736 1.874 1.878 1.775 1.583 1.312 0.967 0.545 0.035 -0.590 -1.392 -2.595 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.043 0.884 1.438 1.750 1.888 1.894 1.794 1.605 1.338 1.000 0.588 0.094 -0.503 -1.250 -2.302 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.028 0.897 1.451 1.763 1.902 1.910 1.811 1.626 1.364 1.031 0.628 0.149 -0.423 -1.124 -2.071 -6.032 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.014 0.909 1.463 1.776 1.916 1.925 1.829 1.646 1.388 1.061 0.667 0.201 -0.349 -1.011 -1.875 -4.060 -5.298 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.001 0.921 1.475 1.788 1.929 1.940 1.846 1.666 1.411 1.090 0.703 0.250 -0.280 -0.909 -1.706 -3.492 -4.184 -5.151 -6.565 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.012 0.933 1.486 1.800 1.942 1.954 1.862 1.685 1.434 1.118 0.739 0.296 -0.217 -0.817 -1.557 -3.157 -3.678 -4.321 -5.147 -6.229 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.023 0.944 1.498 1.812 1.955 1.968 1.878 1.703 1.456 1.144 0.772 0.340 -0.158 -0.732 -1.425 -2.915 -3.353 -3.861 -4.465 -5.199 -6.100 -7.185 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.035 0.955 1.508 1.823 1.967 1.981 1.893 1.721 1.477 1.170 0.804 0.381 -0.102 -0.655 -1.308 -2.723 -3.111 -3.545 -4.039 -4.611 -5.279 -6.064 -6.971 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.045 0.965 1.518 1.834 1.979 1.994 1.908 1.739 1.498 1.195 0.835 0.420 -0.051 -0.584 -1.203 -2.563 -2.917 -3.304 -3.732 -4.213 -4.756 -5.374 -6.075 -6.863 -7.728 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.055 0.974 1.528 1.844 1.990 2.007 1.923 1.756 1.518 1.219 0.865 0.457 -0.002 -0.519 -1.109 -2.425 -2.753 -3.107 -3.492 -3.915 -4.381 -4.899 -5.476 -6.114 -6.815 -7.571 -8.370 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.064 0.984 1.538 1.855 2.001 2.020 1.937 1.772 1.538 1.243 0.893 0.493 0.043 -0.459 -1.025 -2.303 -2.611 -2.941 -3.295 -3.677 -4.092 -4.545 -5.040 -5.582 -6.170 -6.804 -7.478 -8.183 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.073 0.993 1.547 1.864 2.012 2.032 1.951 1.788 1.557 1.265 0.921 0.527 0.086 -0.404 -0.950 -2.193 -2.486 -2.796 -3.126 -3.479 -3.857 -4.265 -4.704 -5.178 -5.689 -6.236 -6.817 -7.427 -8.058 -8.704 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.081 1.001 1.556 1.874 2.023 2.043 1.964 1.804 1.575 1.287 0.947 0.559 0.126 -0.353 -0.882 -2.094 -2.373 -2.668 -2.979 -3.309 -3.660 -4.033 -4.432 -4.858 -5.313 -5.797 -6.308 -6.845 -7.403 -7.977 -8.559 99999.999 99999.999 99999.999 99999.999 99999.999 0.089 1.009 1.564 1.883 2.033 2.055 1.977 1.819 1.593 1.308 0.973 0.590 0.164 -0.306 -0.821 -2.002 -2.271 -2.552 -2.848 -3.160 -3.488 -3.836 -4.204 -4.594 -5.008 -5.444 -5.904 -6.385 -6.885 -7.400 -7.926 -8.457 -8.989 99999.999 99999.999 99999.999 0.096 1.017 1.573 1.892 2.043 2.066 1.990 1.834 1.610 1.329 0.997 0.620 0.200 -0.261 -0.765 -1.918 -2.177 -2.447 -2.730 -3.027 -3.338 -3.665 -4.009 -4.371 -4.752 -5.152 -5.572 -6.009 -6.464 -6.932 -7.411 -7.897 -8.386 -8.873 99999.999 99999.999 0.103 1.024 1.580 1.901 2.052 2.077 2.002 1.848 1.627 1.349 1.021 0.648 0.234 -0.220 -0.714 -1.839 -2.090 -2.351 -2.623 -2.906 -3.203 -3.513 -3.837 -4.177 -4.533 -4.905 -5.292 -5.696 -6.114 -6.544 -6.984 -7.432 -7.885 -8.338 -8.789 -9.234 0.109 1.031 1.588 1.909 2.061 2.087 2.014 1.862 1.644 1.369 1.044 0.676 0.267 -0.180 -0.666 -1.765 -2.008 -2.261 -2.524 -2.796 -3.080 -3.376 -3.685 -4.006 -4.341 -4.690 -5.052 -5.428 -5.817 -6.216 -6.625 -7.041 -7.462 -7.886 -8.308 -8.728 0.143 1.080 1.648 1.978 2.140 2.178 2.119 1.984 1.787 1.537 1.243 0.911 0.545 0.149 -0.274 -1.203 -1.401 -1.604 -1.812 -2.024 -2.241 -2.463 -2.690 -2.921 -3.158 -3.399 -3.645 -3.896 -4.151 -4.411 -4.675 -4.942 -5.213 -5.487 -5.763 -6.041 0.137 1.101 1.683 2.024 2.198 2.246 2.200 2.080 1.899 1.669 1.399 1.093 0.757 0.396 0.011 -0.820 -0.995 -1.173 -1.354 -1.539 -1.726 -1.916 -2.109 -2.304 -2.503 -2.704 -2.908 -3.115 -3.324 -3.536 -3.751 -3.967 -4.186 -4.406 -4.629 -4.853 0.099 1.098 1.699 2.053 2.238 2.298 2.263 2.155 1.989 1.775 1.523 1.238 0.925 0.589 0.233 -0.531 -0.691 -0.853 -1.018 -1.185 -1.353 -1.524 -1.698 -1.873 -2.050 -2.229 -2.409 -2.592 -2.777 -2.963 -3.151 -3.340 -3.532 -3.724 -3.918 -4.113 0.036 1.077 1.699 2.068 2.264 2.335 2.311 2.215 2.061 1.861 1.624 1.356 1.062 0.747 0.412 -0.301 -0.450 -0.601 -0.754 -0.909 -1.065 -1.223 -1.382 -1.543 -1.706 -1.870 -2.036 -2.203 -2.371 -2.541 -2.712 -2.884 -3.058 -3.232 -3.408 -3.585 -0.048 1.039 1.685 2.070 2.279 2.361 2.347 2.262 2.119 1.931 1.707 1.453 1.175 0.876 0.560 -0.114 -0.254 -0.396 -0.540 -0.685 -0.832 -0.980 -1.129 -1.280 -1.432 -1.585 -1.740 -1.896 -2.052 -2.210 -2.369 -2.530 -2.691 -2.853 -3.016 -3.180 -0.149 0.989 1.660 2.062 2.284 2.377 2.374 2.298 2.165 1.988 1.776 1.535 1.270 0.985 0.684 0.043 -0.090 -0.225 -0.362 -0.500 -0.639 -0.779 -0.921 -1.063 -1.207 -1.352 -1.498 -1.645 -1.793 -1.942 -2.092 -2.243 -2.395 -2.548 -2.701 -2.856 -0.265 0.928 1.625 2.044 2.280 2.384 2.391 2.325 2.202 2.035 1.833 1.602 1.349 1.077 0.789 0.175 0.048 -0.081 -0.212 -0.343 -0.476 -0.610 -0.745 -0.882 -1.019 -1.157 -1.296 -1.437 -1.578 -1.720 -1.863 -2.006 -2.151 -2.296 -2.443 -2.590 99999.999 0.857 1.582 2.019 2.268 2.384 2.401 2.344 2.231 2.073 1.880 1.659 1.416 1.154 0.878 0.289 0.166 0.042 -0.083 -0.210 -0.337 -0.466 -0.596 -0.727 -0.859 -0.991 -1.125 -1.260 -1.395 -1.531 -1.668 -1.806 -1.945 -2.085 -2.225 -2.366 CuCl3- CuCl3(-1) P-T:All Charge =-1. Radius(Å) = 1.81 Alk. = 0.000 Ref: Shock07 5 1.000 1 -0.500 2 0.250 31 1.000 16 3.000 3 -19.141 -16.480 -14.439 -12.837 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -19.141 -16.480 -14.439 -12.837 -11.571 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -19.140 -16.480 -14.438 -12.837 -11.570 -10.569 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -19.140 -16.480 -14.438 -12.837 -11.570 -10.568 -9.783 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -19.139 -16.479 -14.437 -12.836 -11.569 -10.567 -9.782 -9.179 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -19.137 -16.478 -14.436 -12.835 -11.568 -10.565 -9.780 -9.177 -8.732 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -19.135 -16.476 -14.435 -12.833 -11.566 -10.563 -9.777 -9.173 -8.727 -8.427 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -19.132 -16.474 -14.432 -12.830 -11.563 -10.560 -9.773 -9.168 -8.720 -8.418 -8.258 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -19.128 -16.470 -14.429 -12.827 -11.559 -10.555 -9.767 -9.161 -8.711 -8.405 -8.241 -8.229 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -19.122 -16.466 -14.425 -12.822 -11.554 -10.549 -9.760 -9.151 -8.699 -8.389 -8.218 -8.196 -8.356 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -19.116 -16.461 -14.420 -12.817 -11.547 -10.541 -9.750 -9.139 -8.684 -8.369 -8.190 -8.154 -8.289 -8.680 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -19.107 -16.454 -14.413 -12.810 -11.539 -10.532 -9.738 -9.124 -8.665 -8.344 -8.155 -8.103 -8.208 -8.534 -9.358 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -19.102 -16.449 -14.408 -12.805 -11.533 -10.524 -9.729 -9.113 -8.651 -8.325 -8.130 -8.066 -8.151 -8.435 -9.112 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -19.094 -16.443 -14.402 -12.797 -11.525 -10.514 -9.717 -9.098 -8.631 -8.299 -8.095 -8.016 -8.075 -8.309 -8.853 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -19.087 -16.437 -14.396 -12.791 -11.517 -10.505 -9.705 -9.083 -8.612 -8.275 -8.061 -7.969 -8.005 -8.198 -8.647 -11.366 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -19.080 -16.431 -14.390 -12.784 -11.509 -10.496 -9.694 -9.068 -8.594 -8.251 -8.030 -7.925 -7.941 -8.099 -8.474 -9.662 -10.611 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -19.075 -16.426 -14.385 -12.778 -11.502 -10.487 -9.683 -9.055 -8.576 -8.229 -8.000 -7.884 -7.882 -8.009 -8.323 -9.172 -9.648 -10.367 -11.486 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -19.070 -16.422 -14.380 -12.773 -11.495 -10.478 -9.672 -9.041 -8.559 -8.207 -7.971 -7.845 -7.828 -7.928 -8.191 -8.883 -9.211 -9.648 -10.249 -11.081 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -19.065 -16.418 -14.376 -12.768 -11.489 -10.470 -9.662 -9.029 -8.543 -8.186 -7.944 -7.809 -7.777 -7.854 -8.074 -8.673 -8.929 -9.250 -9.657 -10.183 -10.860 -11.705 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -19.062 -16.414 -14.372 -12.763 -11.483 -10.463 -9.652 -9.016 -8.527 -8.166 -7.919 -7.775 -7.730 -7.787 -7.970 -8.506 -8.719 -8.975 -9.288 -9.671 -10.144 -10.722 -11.414 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -19.058 -16.411 -14.368 -12.758 -11.477 -10.455 -9.643 -9.004 -8.512 -8.147 -7.894 -7.742 -7.686 -7.726 -7.877 -8.367 -8.550 -8.766 -9.021 -9.325 -9.688 -10.119 -10.629 -11.218 -11.880 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -19.056 -16.408 -14.365 -12.754 -11.472 -10.448 -9.634 -8.993 -8.498 -8.129 -7.870 -7.712 -7.645 -7.670 -7.795 -8.247 -8.408 -8.595 -8.812 -9.066 -9.362 -9.706 -10.104 -10.561 -11.077 -11.645 -12.255 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -19.054 -16.406 -14.362 -12.750 -11.466 -10.442 -9.626 -8.982 -8.484 -8.111 -7.848 -7.683 -7.607 -7.618 -7.721 -8.141 -8.285 -8.450 -8.640 -8.859 -9.110 -9.397 -9.724 -10.095 -10.511 -10.970 -11.468 -11.997 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -19.053 -16.404 -14.359 -12.746 -11.461 -10.435 -9.617 -8.972 -8.471 -8.094 -7.826 -7.655 -7.572 -7.571 -7.656 -8.046 -8.176 -8.324 -8.494 -8.687 -8.905 -9.152 -9.431 -9.743 -10.090 -10.472 -10.887 -11.331 -11.797 -12.278 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -19.052 -16.403 -14.357 -12.743 -11.457 -10.429 -9.609 -8.961 -8.458 -8.078 -7.806 -7.629 -7.538 -7.528 -7.597 -7.960 -8.078 -8.213 -8.366 -8.538 -8.733 -8.950 -9.193 -9.463 -9.761 -10.087 -10.441 -10.820 -11.220 -11.636 -12.064 99999.999 99999.999 99999.999 99999.999 99999.999 -19.052 -16.401 -14.354 -12.740 -11.453 -10.423 -9.602 -8.952 -8.445 -8.062 -7.786 -7.604 -7.507 -7.488 -7.545 -7.881 -7.989 -8.112 -8.252 -8.408 -8.584 -8.779 -8.995 -9.233 -9.494 -9.779 -10.086 -10.415 -10.764 -11.128 -11.505 -11.888 -12.275 99999.999 99999.999 99999.999 -19.052 -16.401 -14.353 -12.737 -11.448 -10.418 -9.595 -8.942 -8.433 -8.047 -7.767 -7.580 -7.477 -7.451 -7.497 -7.807 -7.907 -8.021 -8.149 -8.292 -8.452 -8.629 -8.824 -9.037 -9.271 -9.523 -9.796 -10.086 -10.394 -10.717 -11.052 -11.395 -11.743 -12.092 99999.999 99999.999 -19.053 -16.400 -14.351 -12.734 -11.445 -10.412 -9.588 -8.933 -8.422 -8.033 -7.749 -7.558 -7.449 -7.416 -7.453 -7.739 -7.832 -7.937 -8.055 -8.188 -8.334 -8.496 -8.674 -8.868 -9.079 -9.307 -9.551 -9.812 -10.087 -10.377 -10.677 -10.986 -11.302 -11.620 -11.937 -12.252 -19.054 -16.400 -14.350 -12.732 -11.441 -10.407 -9.581 -8.924 -8.411 -8.018 -7.731 -7.536 -7.422 -7.382 -7.412 -7.675 -7.761 -7.859 -7.969 -8.092 -8.228 -8.377 -8.541 -8.719 -8.911 -9.119 -9.341 -9.577 -9.827 -10.089 -10.361 -10.643 -10.930 -11.222 -11.515 -11.806 -19.092 -16.417 -14.352 -12.721 -11.418 -10.370 -9.528 -8.853 -8.318 -7.900 -7.583 -7.353 -7.199 -7.113 -7.086 -7.194 -7.240 -7.293 -7.354 -7.423 -7.499 -7.583 -7.674 -7.772 -7.878 -7.990 -8.110 -8.236 -8.368 -8.507 -8.652 -8.801 -8.956 -9.116 -9.279 -9.446 -19.168 -16.461 -14.377 -12.731 -11.413 -10.352 -9.496 -8.805 -8.252 -7.815 -7.475 -7.219 -7.036 -6.917 -6.854 -6.872 -6.896 -6.927 -6.964 -7.008 -7.057 -7.112 -7.173 -7.239 -7.310 -7.387 -7.469 -7.555 -7.647 -7.743 -7.843 -7.948 -8.057 -8.169 -8.285 -8.404 -19.275 -16.526 -14.419 -12.756 -11.424 -10.350 -9.480 -8.775 -8.207 -7.752 -7.394 -7.118 -6.913 -6.769 -6.678 -6.634 -6.644 -6.661 -6.682 -6.710 -6.742 -6.780 -6.822 -6.870 -6.922 -6.978 -7.039 -7.104 -7.173 -7.246 -7.322 -7.403 -7.486 -7.574 -7.664 -7.757 -19.407 -16.609 -14.476 -12.794 -11.448 -10.360 -9.477 -8.759 -8.177 -7.708 -7.334 -7.041 -6.817 -6.653 -6.541 -6.450 -6.450 -6.455 -6.466 -6.482 -6.503 -6.528 -6.558 -6.592 -6.631 -6.674 -6.721 -6.771 -6.825 -6.883 -6.944 -7.009 -7.077 -7.147 -7.221 -7.298 -19.559 -16.707 -14.545 -12.844 -11.481 -10.380 -9.484 -8.754 -8.160 -7.678 -7.290 -6.982 -6.743 -6.562 -6.433 -6.303 -6.295 -6.292 -6.294 -6.301 -6.313 -6.329 -6.350 -6.374 -6.403 -6.436 -6.472 -6.512 -6.556 -6.603 -6.653 -6.706 -6.763 -6.822 -6.884 -6.949 -19.727 -16.817 -14.624 -12.902 -11.524 -10.409 -9.501 -8.759 -8.153 -7.659 -7.259 -6.939 -6.685 -6.491 -6.346 -6.184 -6.169 -6.159 -6.155 -6.155 -6.159 -6.168 -6.181 -6.198 -6.219 -6.244 -6.273 -6.305 -6.340 -6.378 -6.420 -6.465 -6.513 -6.563 -6.616 -6.672 -19.909 -16.937 -14.713 -12.969 -11.574 -10.445 -9.525 -8.772 -8.155 -7.650 -7.239 -6.907 -6.642 -6.434 -6.277 -6.087 -6.066 -6.051 -6.040 -6.034 -6.033 -6.036 -6.043 -6.054 -6.068 -6.087 -6.109 -6.134 -6.163 -6.195 -6.230 -6.268 -6.309 -6.352 -6.399 -6.448 99999.999 -17.066 -14.809 -13.043 -11.631 -10.488 -9.555 -8.791 -8.164 -7.649 -7.227 -6.885 -6.609 -6.390 -6.221 -6.007 -5.982 -5.961 -5.946 -5.935 -5.928 -5.926 -5.928 -5.933 -5.943 -5.956 -5.973 -5.993 -6.016 -6.043 -6.072 -6.105 -6.140 -6.178 -6.219 -6.262 CuCl4-2 CuCl4(-2) P-T:All Charge =-2. Radius(Å) = 3.00 Alk. = 0.000 Ref: Shock07 6 1.125 1 -0.500 2 -0.125 6 0.125 4 1.000 16 4.000 3 1.746 3.109 3.967 4.494 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.746 3.109 3.967 4.494 4.784 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.747 3.110 3.967 4.495 4.785 4.895 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.748 3.112 3.969 4.496 4.786 4.896 4.863 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.751 3.114 3.971 4.498 4.788 4.898 4.866 4.714 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.755 3.118 3.975 4.502 4.792 4.902 4.869 4.718 4.463 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.762 3.123 3.980 4.507 4.797 4.908 4.875 4.725 4.471 4.119 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.771 3.132 3.988 4.514 4.805 4.915 4.883 4.734 4.481 4.132 3.681 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.783 3.143 3.998 4.525 4.815 4.926 4.895 4.746 4.495 4.149 3.703 3.138 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.800 3.157 4.012 4.538 4.829 4.940 4.910 4.762 4.514 4.171 3.732 3.178 2.466 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.820 3.176 4.030 4.556 4.846 4.958 4.929 4.784 4.538 4.200 3.768 3.228 2.544 1.605 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.847 3.200 4.053 4.578 4.868 4.981 4.953 4.810 4.568 4.236 3.813 3.289 2.636 1.774 0.348 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.866 3.218 4.070 4.595 4.885 4.998 4.972 4.830 4.591 4.263 3.847 3.334 2.702 1.887 0.657 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.894 3.243 4.094 4.618 4.909 5.023 4.998 4.859 4.623 4.300 3.893 3.395 2.789 2.028 0.961 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.920 3.268 4.117 4.641 4.932 5.047 5.023 4.887 4.654 4.336 3.937 3.453 2.870 2.152 1.193 -3.900 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.945 3.292 4.140 4.664 4.955 5.070 5.048 4.913 4.684 4.371 3.979 3.507 2.944 2.263 1.384 -1.316 -2.865 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.970 3.314 4.162 4.686 4.977 5.093 5.072 4.940 4.713 4.405 4.020 3.558 3.013 2.363 1.547 -0.596 -1.430 -2.614 -4.325 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.993 3.337 4.184 4.707 4.998 5.115 5.096 4.965 4.742 4.438 4.059 3.607 3.077 2.454 1.690 -0.189 -0.801 -1.567 -2.560 -3.855 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.016 3.358 4.205 4.728 5.020 5.137 5.119 4.990 4.770 4.469 4.096 3.653 3.138 2.537 1.817 0.096 -0.409 -1.001 -1.714 -2.586 -3.652 -4.919 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.037 3.379 4.225 4.748 5.040 5.158 5.141 5.014 4.797 4.500 4.132 3.698 3.194 2.614 1.930 0.317 -0.124 -0.623 -1.197 -1.866 -2.652 -3.572 -4.628 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.058 3.399 4.245 4.768 5.060 5.179 5.163 5.038 4.823 4.530 4.167 3.740 3.248 2.685 2.032 0.498 0.099 -0.341 -0.833 -1.388 -2.019 -2.740 -3.558 -4.471 -5.465 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.077 3.419 4.264 4.787 5.080 5.199 5.185 5.061 4.848 4.559 4.201 3.780 3.298 2.750 2.123 0.652 0.284 -0.116 -0.553 -1.037 -1.574 -2.173 -2.841 -3.582 -4.392 -5.261 -6.174 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.096 3.438 4.283 4.806 5.099 5.219 5.205 5.084 4.873 4.587 4.233 3.819 3.346 2.811 2.206 0.786 0.442 0.072 -0.327 -0.761 -1.236 -1.755 -2.326 -2.950 -3.630 -4.361 -5.136 -5.943 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.114 3.456 4.301 4.824 5.118 5.239 5.226 5.106 4.898 4.614 4.265 3.856 3.391 2.868 2.281 0.906 0.580 0.234 -0.137 -0.535 -0.965 -1.429 -1.932 -2.477 -3.064 -3.694 -4.362 -5.064 -5.789 -6.530 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.132 3.474 4.319 4.842 5.136 5.258 5.246 5.128 4.921 4.641 4.295 3.892 3.433 2.921 2.350 1.014 0.704 0.375 0.027 -0.344 -0.740 -1.163 -1.618 -2.104 -2.625 -3.180 -3.768 -4.386 -5.028 -5.688 -6.358 99999.999 99999.999 99999.999 99999.999 99999.999 2.148 3.491 4.336 4.860 5.154 5.276 5.266 5.149 4.944 4.667 4.325 3.926 3.474 2.971 2.413 1.113 0.815 0.502 0.171 -0.178 -0.548 -0.940 -1.357 -1.801 -2.272 -2.771 -3.298 -3.850 -4.425 -5.018 -5.624 -6.238 -6.853 99999.999 99999.999 99999.999 2.164 3.508 4.353 4.877 5.171 5.294 5.285 5.169 4.967 4.692 4.353 3.959 3.513 3.018 2.471 1.204 0.917 0.616 0.300 -0.031 -0.380 -0.748 -1.136 -1.547 -1.979 -2.435 -2.915 -3.416 -3.937 -4.475 -5.027 -5.588 -6.154 -6.721 99999.999 99999.999 2.179 3.524 4.370 4.894 5.188 5.312 5.304 5.190 4.989 4.716 4.381 3.991 3.551 3.062 2.525 1.288 1.010 0.720 0.417 0.101 -0.231 -0.579 -0.945 -1.328 -1.731 -2.153 -2.595 -3.055 -3.533 -4.027 -4.533 -5.050 -5.573 -6.100 -6.625 -7.148 2.194 3.539 4.386 4.910 5.205 5.330 5.322 5.209 5.011 4.740 4.409 4.022 3.587 3.105 2.576 1.367 1.097 0.816 0.524 0.220 -0.098 -0.429 -0.776 -1.138 -1.516 -1.911 -2.322 -2.750 -3.193 -3.650 -4.119 -4.598 -5.085 -5.575 -6.067 -6.558 2.302 3.669 4.524 5.053 5.354 5.485 5.487 5.386 5.204 4.953 4.647 4.292 3.895 3.461 2.993 1.960 1.737 1.510 1.278 1.040 0.796 0.548 0.293 0.033 -0.233 -0.504 -0.781 -1.063 -1.351 -1.644 -1.941 -2.244 -2.550 -2.860 -3.174 -3.490 2.356 3.758 4.628 5.166 5.474 5.613 5.623 5.532 5.362 5.127 4.839 4.506 4.136 3.732 3.300 2.361 2.163 1.960 1.755 1.545 1.333 1.117 0.898 0.675 0.450 0.221 -0.011 -0.245 -0.483 -0.723 -0.966 -1.212 -1.460 -1.710 -1.962 -2.216 2.368 3.816 4.706 5.256 5.572 5.718 5.736 5.655 5.495 5.273 4.999 4.683 4.332 3.951 3.544 2.667 2.482 2.295 2.106 1.913 1.719 1.521 1.322 1.120 0.916 0.710 0.502 0.292 0.079 -0.135 -0.350 -0.568 -0.787 -1.007 -1.229 -1.453 2.344 3.847 4.761 5.325 5.651 5.806 5.832 5.759 5.608 5.396 5.134 4.832 4.496 4.132 3.744 2.912 2.738 2.561 2.383 2.202 2.019 1.834 1.647 1.459 1.269 1.077 0.884 0.689 0.493 0.295 0.096 -0.105 -0.306 -0.509 -0.713 -0.918 2.292 3.857 4.798 5.378 5.715 5.879 5.912 5.847 5.705 5.502 5.250 4.959 4.636 4.286 3.913 3.116 2.949 2.780 2.610 2.437 2.263 2.088 1.910 1.731 1.551 1.369 1.186 1.002 0.817 0.630 0.442 0.254 0.064 -0.127 -0.318 -0.511 2.217 3.848 4.820 5.417 5.766 5.939 5.981 5.923 5.788 5.594 5.351 5.069 4.756 4.418 4.058 3.288 3.128 2.965 2.801 2.635 2.468 2.299 2.129 1.957 1.784 1.610 1.435 1.259 1.081 0.903 0.724 0.544 0.362 0.180 -0.002 -0.186 2.121 3.825 4.828 5.443 5.806 5.988 6.038 5.988 5.861 5.673 5.438 5.165 4.862 4.533 4.184 3.437 3.282 3.124 2.965 2.805 2.643 2.480 2.315 2.149 1.982 1.814 1.645 1.475 1.303 1.131 0.958 0.785 0.610 0.435 0.259 0.082 99999.999 3.788 4.825 5.460 5.835 6.028 6.086 6.043 5.923 5.743 5.515 5.250 4.954 4.634 4.294 3.567 3.416 3.263 3.108 2.952 2.794 2.636 2.476 2.314 2.152 1.989 1.825 1.659 1.493 1.326 1.158 0.990 0.820 0.650 0.479 0.308 CuCl4-2 CuCl4(-2) P-T:All Charge =-2. Radius(Å) = 3.00 Alk. = 0.000 Ref: Shock07 5 1.000 1 -0.500 2 0.250 31 1.000 16 4.000 3 -17.267 -14.180 -11.838 -10.020 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -17.267 -14.180 -11.838 -10.020 -8.597 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -17.266 -14.180 -11.838 -10.020 -8.596 -7.482 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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-4.137 -4.229 -4.325 -4.424 -4.526 -4.631 -17.218 -13.890 -11.432 -9.536 -8.045 -6.862 -5.919 -5.169 -4.574 -4.107 -3.747 -3.477 -3.282 -3.153 -3.080 -3.074 -3.092 -3.115 -3.144 -3.179 -3.218 -3.262 -3.310 -3.363 -3.420 -3.481 -3.546 -3.615 -3.687 -3.762 -3.841 -3.923 -4.008 -4.096 -4.186 -4.280 -17.361 -13.958 -11.465 -9.547 -8.041 -6.846 -5.894 -5.134 -4.530 -4.054 -3.685 -3.404 -3.199 -3.058 -2.972 -2.939 -2.951 -2.969 -2.991 -3.020 -3.052 -3.090 -3.132 -3.178 -3.228 -3.282 -3.339 -3.400 -3.465 -3.533 -3.604 -3.678 -3.755 -3.835 -3.917 -4.002 -17.523 -14.040 -11.510 -9.570 -8.048 -6.841 -5.878 -5.109 -4.496 -4.012 -3.633 -3.344 -3.129 -2.978 -2.882 -2.825 -2.832 -2.845 -2.863 -2.886 -2.914 -2.946 -2.982 -3.023 -3.068 -3.116 -3.168 -3.223 -3.282 -3.344 -3.409 -3.477 -3.548 -3.621 -3.698 -3.776 99999.999 -14.135 -11.566 -9.602 -8.064 -6.844 -5.871 -5.092 -4.471 -3.979 -3.592 -3.294 -3.070 -2.911 -2.805 -2.729 -2.732 -2.741 -2.754 -2.773 -2.796 -2.824 -2.856 -2.892 -2.932 -2.976 -3.023 -3.074 -3.128 -3.185 -3.245 -3.308 -3.374 -3.443 -3.514 -3.588 CuCl,aq CuCl(0) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 2 1.000 16 1.000 3 -4.332 -4.133 -3.991 -3.889 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.332 -4.133 -3.991 -3.889 -3.819 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.331 -4.133 -3.991 -3.889 -3.819 -3.778 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.328 -4.130 -3.988 -3.885 -3.815 -3.773 -3.758 -3.770 -3.808 -3.878 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.326 -4.128 -3.986 -3.883 -3.813 -3.771 -3.755 -3.766 -3.804 -3.872 -3.981 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.323 -4.126 -3.983 -3.881 -3.810 -3.767 -3.751 -3.761 -3.797 -3.864 -3.970 -4.129 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.319 -4.122 -3.980 -3.877 -3.806 -3.763 -3.746 -3.754 -3.789 -3.854 -3.956 -4.108 -4.336 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.315 -4.118 -3.975 -3.872 -3.801 -3.757 -3.739 -3.746 -3.779 -3.841 -3.938 -4.082 -4.294 -4.627 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.309 -4.112 -3.970 -3.866 -3.794 -3.749 -3.730 -3.736 -3.766 -3.824 -3.915 -4.050 -4.245 -4.541 -5.091 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.304 -4.108 -3.966 -3.862 -3.789 -3.744 -3.724 -3.728 -3.756 -3.812 -3.899 -4.026 -4.209 -4.482 -4.957 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.298 -4.102 -3.960 -3.855 -3.782 -3.736 -3.714 -3.716 -3.743 -3.794 -3.876 -3.994 -4.162 -4.405 -4.808 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.293 -4.097 -3.954 -3.849 -3.775 -3.728 -3.705 -3.706 -3.729 -3.778 -3.854 -3.964 -4.118 -4.337 -4.686 -5.978 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.287 -4.092 -3.949 -3.843 -3.769 -3.721 -3.697 -3.695 -3.717 -3.762 -3.834 -3.936 -4.078 -4.276 -4.580 -5.211 -5.667 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.282 -4.086 -3.943 -3.838 -3.762 -3.713 -3.688 -3.685 -3.704 -3.747 -3.814 -3.910 -4.041 -4.220 -4.488 -4.980 -5.223 -5.579 -6.135 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.277 -4.082 -3.938 -3.832 -3.756 -3.706 -3.680 -3.675 -3.693 -3.732 -3.795 -3.885 -4.006 -4.169 -4.406 -4.837 -5.014 -5.239 -5.542 -5.961 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.273 -4.077 -3.933 -3.827 -3.750 -3.699 -3.672 -3.666 -3.681 -3.718 -3.777 -3.861 -3.974 -4.123 -4.333 -4.729 -4.873 -5.045 -5.257 -5.526 -5.870 -6.304 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.268 -4.072 -3.928 -3.821 -3.744 -3.693 -3.664 -3.657 -3.670 -3.704 -3.760 -3.839 -3.944 -4.081 -4.268 -4.641 -4.764 -4.907 -5.074 -5.275 -5.518 -5.814 -6.170 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.264 -4.068 -3.924 -3.816 -3.739 -3.686 -3.656 -3.648 -3.659 -3.691 -3.743 -3.818 -3.916 -4.042 -4.210 -4.565 -4.674 -4.798 -4.939 -5.102 -5.292 -5.515 -5.777 -6.080 -6.424 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.261 -4.064 -3.919 -3.811 -3.733 -3.680 -3.649 -3.639 -3.649 -3.678 -3.728 -3.798 -3.889 -4.007 -4.159 -4.499 -4.598 -4.707 -4.830 -4.969 -5.127 -5.307 -5.514 -5.749 -6.015 -6.308 -6.624 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.257 -4.060 -3.915 -3.807 -3.728 -3.674 -3.642 -3.630 -3.638 -3.666 -3.712 -3.779 -3.865 -3.974 -4.113 -4.440 -4.530 -4.629 -4.739 -4.861 -4.997 -5.150 -5.321 -5.514 -5.728 -5.964 -6.219 -6.491 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.254 -4.056 -3.911 -3.802 -3.723 -3.668 -3.635 -3.622 -3.629 -3.654 -3.698 -3.760 -3.842 -3.945 -4.072 -4.386 -4.469 -4.560 -4.660 -4.769 -4.890 -5.023 -5.171 -5.334 -5.513 -5.709 -5.922 -6.148 -6.386 -6.631 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.250 -4.052 -3.907 -3.798 -3.717 -3.662 -3.628 -3.614 -3.619 -3.642 -3.684 -3.743 -3.820 -3.917 -4.036 -4.337 -4.414 -4.498 -4.590 -4.689 -4.798 -4.917 -5.047 -5.189 -5.344 -5.512 -5.693 -5.886 -6.088 -6.299 -6.514 99999.999 99999.999 99999.999 99999.999 99999.999 -4.247 -4.049 -3.903 -3.793 -3.713 -3.656 -3.621 -3.606 -3.610 -3.631 -3.670 -3.726 -3.800 -3.892 -4.003 -4.291 -4.364 -4.442 -4.526 -4.618 -4.717 -4.825 -4.942 -5.068 -5.205 -5.352 -5.510 -5.677 -5.854 -6.037 -6.225 -6.416 -6.607 99999.999 99999.999 99999.999 -4.245 -4.046 -3.899 -3.789 -3.708 -3.651 -3.615 -3.598 -3.600 -3.620 -3.657 -3.711 -3.781 -3.868 -3.974 -4.249 -4.317 -4.390 -4.469 -4.554 -4.645 -4.744 -4.850 -4.964 -5.087 -5.219 -5.359 -5.507 -5.662 -5.824 -5.991 -6.161 -6.332 -6.502 99999.999 99999.999 -4.242 -4.043 -3.895 -3.785 -3.703 -3.645 -3.609 -3.591 -3.592 -3.610 -3.644 -3.695 -3.763 -3.846 -3.947 -4.209 -4.273 -4.342 -4.416 -4.495 -4.580 -4.671 -4.769 -4.873 -4.985 -5.104 -5.230 -5.363 -5.503 -5.648 -5.797 -5.950 -6.104 -6.259 -6.411 -6.561 -4.240 -4.040 -3.892 -3.781 -3.698 -3.640 -3.602 -3.584 -3.583 -3.599 -3.632 -3.681 -3.745 -3.825 -3.921 -4.171 -4.232 -4.297 -4.367 -4.441 -4.520 -4.605 -4.696 -4.792 -4.895 -5.004 -5.119 -5.240 -5.366 -5.498 -5.633 -5.772 -5.912 -6.053 -6.194 -6.332 -4.227 -4.017 -3.863 -3.747 -3.659 -3.594 -3.548 -3.520 -3.507 -3.509 -3.525 -3.554 -3.596 -3.649 -3.714 -3.880 -3.919 -3.960 -4.004 -4.050 -4.098 -4.148 -4.201 -4.257 -4.315 -4.375 -4.438 -4.503 -4.570 -4.640 -4.712 -4.785 -4.860 -4.937 -5.014 -5.093 -4.230 -4.006 -3.845 -3.723 -3.629 -3.558 -3.506 -3.469 -3.447 -3.438 -3.442 -3.456 -3.481 -3.516 -3.561 -3.676 -3.703 -3.732 -3.763 -3.795 -3.828 -3.863 -3.899 -3.937 -3.977 -4.018 -4.061 -4.105 -4.151 -4.198 -4.246 -4.296 -4.347 -4.399 -4.453 -4.507 -4.245 -4.004 -3.834 -3.706 -3.606 -3.530 -3.471 -3.428 -3.399 -3.381 -3.374 -3.377 -3.390 -3.411 -3.440 -3.520 -3.540 -3.561 -3.582 -3.605 -3.629 -3.655 -3.681 -3.709 -3.738 -3.767 -3.798 -3.831 -3.864 -3.898 -3.934 -3.970 -4.008 -4.047 -4.086 -4.127 -4.270 -4.011 -3.831 -3.695 -3.590 -3.508 -3.444 -3.395 -3.359 -3.334 -3.318 -3.312 -3.315 -3.325 -3.342 -3.396 -3.409 -3.424 -3.440 -3.456 -3.474 -3.492 -3.511 -3.532 -3.553 -3.575 -3.598 -3.623 -3.648 -3.674 -3.700 -3.728 -3.757 -3.786 -3.817 -3.848 -4.303 -4.023 -3.832 -3.690 -3.579 -3.491 -3.422 -3.368 -3.326 -3.294 -3.272 -3.258 -3.252 -3.253 -3.260 -3.293 -3.302 -3.312 -3.322 -3.334 -3.347 -3.360 -3.374 -3.389 -3.405 -3.421 -3.438 -3.457 -3.476 -3.495 -3.516 -3.537 -3.560 -3.583 -3.606 -3.631 -4.343 -4.040 -3.839 -3.688 -3.571 -3.479 -3.405 -3.345 -3.298 -3.261 -3.233 -3.212 -3.199 -3.192 -3.191 -3.206 -3.211 -3.218 -3.224 -3.232 -3.240 -3.250 -3.260 -3.270 -3.282 -3.294 -3.307 -3.320 -3.334 -3.350 -3.365 -3.382 -3.399 -3.417 -3.436 -3.456 -4.388 -4.062 -3.849 -3.691 -3.568 -3.470 -3.391 -3.327 -3.275 -3.233 -3.200 -3.173 -3.154 -3.140 -3.133 -3.132 -3.134 -3.137 -3.141 -3.145 -3.150 -3.156 -3.163 -3.170 -3.178 -3.186 -3.195 -3.205 -3.216 -3.227 -3.239 -3.252 -3.266 -3.280 -3.295 -3.310 99999.999 -4.087 -3.862 -3.697 -3.568 -3.465 -3.381 -3.313 -3.256 -3.210 -3.171 -3.140 -3.115 -3.096 -3.082 -3.069 -3.068 -3.068 -3.069 -3.071 -3.073 -3.076 -3.080 -3.084 -3.089 -3.094 -3.101 -3.108 -3.115 -3.123 -3.132 -3.142 -3.152 -3.163 -3.175 -3.187 CuCl2- CuCl2(-1) P-T:All Charge =-1. Radius(Å) = 1.81 Alk. = 0.000 Ref: Shock07 2 1.000 16 2.000 3 -5.660 -5.448 -5.294 -5.182 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.660 -5.448 -5.294 -5.182 -5.105 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.659 -5.448 -5.294 -5.181 -5.104 -5.059 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.659 -5.447 -5.293 -5.181 -5.103 -5.058 -5.044 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.657 -5.446 -5.292 -5.179 -5.102 -5.057 -5.042 -5.059 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.655 -5.444 -5.290 -5.177 -5.100 -5.055 -5.040 -5.056 -5.106 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.652 -5.441 -5.287 -5.174 -5.097 -5.051 -5.036 -5.052 -5.101 -5.189 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.647 -5.436 -5.282 -5.170 -5.092 -5.046 -5.031 -5.046 -5.094 -5.180 -5.314 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.640 -5.430 -5.276 -5.164 -5.086 -5.040 -5.023 -5.038 -5.084 -5.168 -5.299 -5.496 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.632 -5.422 -5.268 -5.156 -5.078 -5.031 -5.014 -5.027 -5.071 -5.152 -5.278 -5.467 -5.749 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.621 -5.412 -5.258 -5.146 -5.067 -5.020 -5.001 -5.013 -5.055 -5.132 -5.252 -5.431 -5.694 -6.099 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.607 -5.399 -5.246 -5.133 -5.054 -5.005 -4.986 -4.995 -5.034 -5.107 -5.220 -5.387 -5.628 -5.991 -6.645 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.597 -5.389 -5.236 -5.123 -5.044 -4.994 -4.974 -4.981 -5.018 -5.088 -5.196 -5.354 -5.580 -5.915 -6.492 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.583 -5.375 -5.222 -5.109 -5.029 -4.979 -4.957 -4.962 -4.996 -5.061 -5.163 -5.309 -5.516 -5.816 -6.311 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.569 -5.362 -5.209 -5.096 -5.015 -4.964 -4.940 -4.944 -4.975 -5.036 -5.131 -5.267 -5.457 -5.726 -6.156 -7.276 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.556 -5.349 -5.196 -5.083 -5.002 -4.950 -4.925 -4.926 -4.954 -5.011 -5.100 -5.227 -5.402 -5.645 -6.021 -6.587 -7.018 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.543 -5.337 -5.184 -5.070 -4.988 -4.935 -4.909 -4.909 -4.934 -4.988 -5.071 -5.189 -5.350 -5.570 -5.900 -6.368 -6.608 -6.956 -7.522 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.531 -5.324 -5.171 -5.057 -4.975 -4.921 -4.894 -4.892 -4.915 -4.965 -5.043 -5.154 -5.302 -5.502 -5.792 -6.221 -6.402 -6.630 -6.935 -7.366 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.520 -5.313 -5.160 -5.045 -4.963 -4.908 -4.879 -4.875 -4.896 -4.943 -5.016 -5.120 -5.257 -5.439 -5.696 -6.104 -6.256 -6.435 -6.653 -6.929 -7.287 -7.753 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.509 -5.301 -5.148 -5.033 -4.950 -4.895 -4.865 -4.859 -4.878 -4.921 -4.991 -5.087 -5.215 -5.381 -5.610 -6.005 -6.138 -6.290 -6.466 -6.675 -6.929 -7.241 -7.623 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.498 -5.291 -5.137 -5.022 -4.938 -4.882 -4.851 -4.843 -4.860 -4.901 -4.966 -5.057 -5.176 -5.329 -5.532 -5.918 -6.038 -6.171 -6.322 -6.495 -6.695 -6.931 -7.209 -7.536 -7.913 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.488 -5.280 -5.126 -5.011 -4.926 -4.869 -4.837 -4.828 -4.843 -4.880 -4.942 -5.028 -5.139 -5.280 -5.463 -5.840 -5.950 -6.070 -6.203 -6.353 -6.521 -6.713 -6.934 -7.186 -7.473 -7.794 -8.145 99999.999 99999.999 99999.999 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-5.853 -5.955 -6.065 -6.185 -6.313 -6.452 -6.602 -6.762 -6.934 -7.117 -7.309 -7.509 -7.716 -7.925 -8.134 99999.999 99999.999 99999.999 -5.445 -5.232 -5.076 -4.958 -4.871 -4.810 -4.773 -4.757 -4.762 -4.788 -4.834 -4.900 -4.985 -5.089 -5.214 -5.533 -5.611 -5.694 -5.783 -5.879 -5.981 -6.091 -6.209 -6.336 -6.471 -6.615 -6.768 -6.930 -7.100 -7.277 -7.460 -7.645 -7.832 -8.017 99999.999 99999.999 -5.438 -5.223 -5.067 -4.949 -4.861 -4.799 -4.761 -4.743 -4.747 -4.771 -4.814 -4.877 -4.958 -5.058 -5.177 -5.482 -5.556 -5.635 -5.719 -5.808 -5.904 -6.006 -6.116 -6.232 -6.356 -6.487 -6.626 -6.772 -6.925 -7.084 -7.247 -7.414 -7.582 -7.750 -7.916 -8.078 -5.430 -5.215 -5.058 -4.939 -4.851 -4.789 -4.749 -4.730 -4.732 -4.754 -4.795 -4.855 -4.933 -5.029 -5.143 -5.434 -5.504 -5.579 -5.658 -5.743 -5.833 -5.928 -6.030 -6.138 -6.253 -6.373 -6.501 -6.634 -6.774 -6.918 -7.066 -7.218 -7.371 -7.525 -7.677 -7.827 -5.380 -5.146 -4.981 -4.856 -4.762 -4.692 -4.644 -4.614 -4.602 -4.607 -4.628 -4.664 -4.714 -4.778 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-4.184 -4.192 -4.227 -4.237 -4.248 -4.260 -4.273 -4.287 -4.302 -4.318 -4.334 -4.352 -4.371 -4.391 -4.411 -4.433 -4.456 -4.479 -4.504 -4.529 -4.556 -4.584 -4.612 -5.473 -5.065 -4.820 -4.647 -4.516 -4.413 -4.331 -4.265 -4.212 -4.170 -4.138 -4.114 -4.098 -4.089 -4.086 -4.100 -4.105 -4.111 -4.119 -4.127 -4.136 -4.145 -4.156 -4.168 -4.180 -4.193 -4.208 -4.223 -4.239 -4.256 -4.274 -4.292 -4.312 -4.332 -4.354 -4.376 -5.534 -5.082 -4.817 -4.632 -4.492 -4.382 -4.294 -4.223 -4.164 -4.116 -4.077 -4.047 -4.023 -4.006 -3.994 -3.989 -3.991 -3.993 -3.997 -4.001 -4.006 -4.011 -4.018 -4.025 -4.033 -4.042 -4.052 -4.062 -4.074 -4.086 -4.099 -4.113 -4.128 -4.144 -4.161 -4.178 99999.999 -5.106 -4.821 -4.623 -4.474 -4.357 -4.263 -4.186 -4.122 -4.069 -4.024 -3.987 -3.957 -3.933 -3.914 -3.893 -3.892 -3.891 -3.890 -3.891 -3.892 -3.895 -3.898 -3.901 -3.906 -3.911 -3.917 -3.924 -3.932 -3.940 -3.950 -3.960 -3.971 -3.983 -3.995 -4.009 CuCl3-2 CuCl3(-2) P-T:All Charge =-2. Radius(Å) = 3.00 Alk. = 0.000 Ref: Shock07 2 1.000 16 3.000 3 -5.195 -4.753 -4.419 -4.162 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.195 -4.753 -4.419 -4.162 -3.968 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.194 -4.752 -4.418 -4.162 -3.968 -3.826 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.192 -4.751 -4.417 -4.160 -3.966 -3.825 -3.731 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.190 -4.748 -4.414 -4.158 -3.964 -3.823 -3.729 -3.678 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.186 -4.745 -4.411 -4.155 -3.961 -3.820 -3.725 -3.674 -3.666 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.180 -4.739 -4.406 -4.150 -3.956 -3.814 -3.720 -3.668 -3.660 -3.697 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.172 -4.732 -4.398 -4.143 -3.949 -3.807 -3.712 -3.660 -3.651 -3.686 -3.775 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.161 -4.721 -4.388 -4.133 -3.939 -3.797 -3.702 -3.649 -3.638 -3.672 -3.758 -3.911 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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-1.580 -1.495 -1.439 -1.406 -1.394 -1.399 -1.419 -1.451 -1.551 -1.575 -1.601 -1.629 -1.657 -1.687 -1.719 -1.751 -1.785 -1.819 -1.855 -1.892 -1.930 -1.969 -2.009 -2.050 -2.092 -2.135 -2.178 -2.223 -2.268 -3.889 -3.243 -2.756 -2.383 -2.097 -1.877 -1.711 -1.586 -1.495 -1.433 -1.394 -1.374 -1.372 -1.384 -1.409 -1.491 -1.512 -1.534 -1.558 -1.582 -1.608 -1.635 -1.664 -1.693 -1.723 -1.755 -1.787 -1.821 -1.855 -1.890 -1.927 -1.964 -2.002 -2.040 -2.080 -2.120 -3.941 -3.286 -2.792 -2.413 -2.121 -1.896 -1.724 -1.594 -1.498 -1.430 -1.385 -1.360 -1.351 -1.357 -1.375 -1.442 -1.459 -1.479 -1.499 -1.520 -1.543 -1.567 -1.592 -1.618 -1.645 -1.673 -1.701 -1.731 -1.762 -1.794 -1.826 -1.859 -1.893 -1.928 -1.964 -2.001 99999.999 -3.330 -2.829 -2.444 -2.146 -1.916 -1.738 -1.603 -1.502 -1.429 -1.380 -1.349 -1.335 -1.334 -1.346 -1.401 -1.416 -1.432 -1.450 -1.469 -1.489 -1.510 -1.532 -1.555 -1.579 -1.604 -1.630 -1.657 -1.684 -1.713 -1.742 -1.773 -1.804 -1.836 -1.868 -1.902 CuF+ CuF(1) P-T:All Charge = 1. Radius(Å) = 2.31 Alk. = 0.000 Ref: Shock07 5 1.000 1 -0.500 2 1.000 16 0.250 31 1.000 23 -22.659 -20.291 -18.350 -16.730 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -22.659 -20.291 -18.350 -16.730 -15.362 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -22.660 -20.291 -18.350 -16.730 -15.362 -14.197 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -22.672 -20.305 -18.364 -16.743 -15.373 -14.206 -13.205 -12.345 -11.606 -10.975 -10.443 -10.011 -9.691 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -22.677 -20.311 -18.370 -16.748 -15.377 -14.209 -13.208 -12.346 -11.606 -10.972 -10.436 -9.997 -9.665 -9.478 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -22.684 -20.319 -18.377 -16.755 -15.383 -14.214 -13.211 -12.348 -11.605 -10.968 -10.428 -9.982 -9.636 -9.417 -9.463 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -22.689 -20.325 -18.383 -16.760 -15.388 -14.217 -13.213 -12.349 -11.604 -10.965 -10.422 -9.971 -9.616 -9.377 -9.346 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -22.696 -20.334 -18.391 -16.768 -15.394 -14.223 -13.217 -12.351 -11.604 -10.962 -10.414 -9.956 -9.589 -9.328 -9.230 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -22.704 -20.342 -18.400 -16.775 -15.401 -14.228 -13.221 -12.353 -11.604 -10.959 -10.407 -9.942 -9.565 -9.285 -9.143 -10.133 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -22.712 -20.351 -18.408 -16.783 -15.407 -14.233 -13.225 -12.355 -11.604 -10.956 -10.400 -9.930 -9.544 -9.248 -9.071 -9.139 -9.562 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -22.720 -20.360 -18.417 -16.791 -15.414 -14.239 -13.229 -12.357 -11.604 -10.953 -10.394 -9.919 -9.525 -9.215 -9.011 -8.868 -9.013 -9.299 -9.802 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -22.728 -20.369 -18.425 -16.798 -15.421 -14.244 -13.233 -12.360 -11.604 -10.951 -10.389 -9.909 -9.507 -9.186 -8.959 -8.717 -8.776 -8.899 -9.115 -9.457 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -22.736 -20.378 -18.433 -16.806 -15.427 -14.250 -13.237 -12.362 -11.605 -10.950 -10.384 -9.900 -9.492 -9.160 -8.914 -8.612 -8.629 -8.685 -8.791 -8.965 -9.221 -9.565 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -22.745 -20.386 -18.442 -16.813 -15.434 -14.255 -13.241 -12.365 -11.606 -10.948 -10.380 -9.891 -9.477 -9.136 -8.875 -8.532 -8.525 -8.544 -8.596 -8.689 -8.834 -9.036 -9.297 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -22.753 -20.395 -18.450 -16.821 -15.440 -14.260 -13.245 -12.367 -11.607 -10.947 -10.375 -9.883 -9.464 -9.115 -8.841 -8.467 -8.443 -8.439 -8.459 -8.508 -8.591 -8.713 -8.878 -9.086 -9.332 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -22.761 -20.404 -18.459 -16.829 -15.447 -14.266 -13.249 -12.370 -11.608 -10.946 -10.372 -9.876 -9.453 -9.097 -8.810 -8.413 -8.376 -8.356 -8.356 -8.376 -8.422 -8.496 -8.601 -8.739 -8.909 -9.107 -9.327 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -22.770 -20.413 -18.467 -16.836 -15.454 -14.271 -13.254 -12.373 -11.609 -10.945 -10.369 -9.870 -9.442 -9.080 -8.784 -8.366 -8.320 -8.288 -8.272 -8.274 -8.295 -8.337 -8.403 -8.494 -8.611 -8.752 -8.915 -9.095 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -22.779 -20.422 -18.476 -16.844 -15.460 -14.277 -13.258 -12.376 -11.610 -10.944 -10.366 -9.864 -9.432 -9.065 -8.760 -8.325 -8.271 -8.230 -8.203 -8.190 -8.193 -8.214 -8.253 -8.312 -8.392 -8.492 -8.611 -8.747 -8.896 -9.055 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -22.787 -20.431 -18.484 -16.851 -15.467 -14.283 -13.262 -12.379 -11.612 -10.944 -10.363 -9.859 -9.423 -9.051 -8.740 -8.288 -8.228 -8.180 -8.144 -8.120 -8.110 -8.114 -8.134 -8.171 -8.224 -8.294 -8.380 -8.481 -8.596 -8.720 -8.853 99999.999 99999.999 99999.999 99999.999 99999.999 -22.796 -20.440 -18.492 -16.859 -15.474 -14.288 -13.267 -12.382 -11.613 -10.944 -10.361 -9.854 -9.415 -9.039 -8.721 -8.255 -8.190 -8.136 -8.092 -8.060 -8.039 -8.031 -8.037 -8.056 -8.089 -8.136 -8.198 -8.273 -8.359 -8.457 -8.562 -8.673 -8.789 99999.999 99999.999 99999.999 -22.805 -20.449 -18.501 -16.867 -15.480 -14.294 -13.271 -12.385 -11.615 -10.944 -10.359 -9.849 -9.408 -9.028 -8.705 -8.225 -8.156 -8.096 -8.047 -8.007 -7.978 -7.961 -7.954 -7.960 -7.978 -8.008 -8.050 -8.105 -8.170 -8.244 -8.327 -8.417 -8.511 -8.609 99999.999 99999.999 -22.814 -20.458 -18.509 -16.874 -15.487 -14.299 -13.276 -12.388 -11.616 -10.944 -10.357 -9.845 -9.401 -9.017 -8.690 -8.197 -8.125 -8.061 -8.006 -7.960 -7.925 -7.899 -7.883 -7.878 -7.884 -7.901 -7.928 -7.966 -8.014 -8.070 -8.135 -8.206 -8.283 -8.363 -8.445 -8.529 -22.823 -20.467 -18.518 -16.882 -15.494 -14.305 -13.280 -12.391 -11.618 -10.944 -10.355 -9.841 -9.394 -9.008 -8.677 -8.172 -8.096 -8.028 -7.969 -7.918 -7.877 -7.844 -7.821 -7.808 -7.804 -7.809 -7.825 -7.849 -7.883 -7.925 -7.974 -8.030 -8.091 -8.157 -8.225 -8.295 -22.918 -20.560 -18.603 -16.958 -15.561 -14.362 -13.327 -12.427 -11.641 -10.952 -10.348 -9.816 -9.348 -8.938 -8.578 -7.994 -7.897 -7.807 -7.722 -7.644 -7.572 -7.505 -7.444 -7.388 -7.338 -7.294 -7.254 -7.220 -7.191 -7.166 -7.146 -7.130 -7.119 -7.111 -7.107 -7.106 -23.019 -20.654 -18.689 -17.035 -15.628 -14.420 -13.375 -12.465 -11.669 -10.969 -10.352 -9.807 -9.324 -8.897 -8.518 -7.889 -7.782 -7.680 -7.583 -7.492 -7.406 -7.325 -7.248 -7.176 -7.109 -7.046 -6.988 -6.933 -6.883 -6.836 -6.793 -6.754 -6.718 -6.685 -6.656 -6.629 -23.125 -20.751 -18.775 -17.112 -15.696 -14.480 -13.426 -12.507 -11.701 -10.992 -10.364 -9.808 -9.313 -8.873 -8.481 -7.820 -7.705 -7.596 -7.492 -7.393 -7.298 -7.208 -7.123 -7.042 -6.965 -6.892 -6.822 -6.757 -6.695 -6.637 -6.582 -6.531 -6.482 -6.437 -6.394 -6.355 -23.236 -20.849 -18.863 -17.190 -15.765 -14.540 -13.478 -12.551 -11.737 -11.018 -10.382 -9.816 -9.312 -8.861 -8.458 -7.773 -7.653 -7.538 -7.428 -7.323 -7.223 -7.127 -7.035 -6.948 -6.864 -6.784 -6.708 -6.636 -6.567 -6.501 -6.438 -6.379 -6.323 -6.269 -6.218 -6.170 -23.349 -20.948 -18.951 -17.268 -15.835 -14.601 -13.531 -12.596 -11.774 -11.048 -10.404 -9.830 -9.317 -8.857 -8.445 -7.740 -7.616 -7.497 -7.383 -7.273 -7.168 -7.068 -6.971 -6.879 -6.791 -6.706 -6.625 -6.547 -6.473 -6.401 -6.334 -6.269 -6.207 -6.148 -6.091 -6.037 -23.466 -21.049 -19.040 -17.347 -15.904 -14.663 -13.585 -12.643 -11.814 -11.081 -10.429 -9.848 -9.327 -8.860 -8.439 -7.718 -7.590 -7.468 -7.350 -7.237 -7.129 -7.024 -6.924 -6.828 -6.736 -6.647 -6.562 -6.480 -6.402 -6.327 -6.254 -6.185 -6.119 -6.056 -5.995 -5.937 -23.584 -21.150 -19.129 -17.426 -15.975 -14.725 -13.640 -12.690 -11.855 -11.115 -10.457 -9.869 -9.342 -8.867 -8.440 -7.704 -7.574 -7.448 -7.328 -7.211 -7.100 -6.992 -6.889 -6.790 -6.694 -6.602 -6.514 -6.429 -6.347 -6.269 -6.193 -6.121 -6.051 -5.985 -5.921 -5.859 99999.999 -21.253 -19.219 -17.506 -16.046 -14.788 -13.695 -12.739 -11.897 -11.151 -10.487 -9.893 -9.359 -8.879 -8.445 -7.697 -7.564 -7.435 -7.312 -7.194 -7.079 -6.969 -6.863 -6.761 -6.663 -6.569 -6.477 -6.390 -6.305 -6.224 -6.146 -6.071 -5.998 -5.929 -5.862 -5.798 CuO,aq CuO(0) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 5 -0.875 1 -0.125 6 1.000 16 0.500 2 0.125 4 13.993 13.335 12.806 12.376 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.993 13.335 12.806 12.376 12.021 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.993 13.335 12.806 12.375 12.021 11.728 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.992 13.334 12.805 12.375 12.020 11.727 11.484 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.990 13.333 12.804 12.373 12.019 11.726 11.483 11.281 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.988 13.331 12.802 12.372 12.017 11.724 11.481 11.279 11.113 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.985 13.328 12.799 12.369 12.015 11.722 11.478 11.276 11.110 10.976 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.981 13.323 12.795 12.365 12.011 11.718 11.475 11.273 11.106 10.972 10.868 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.974 13.317 12.789 12.359 12.006 11.713 11.470 11.268 11.102 10.967 10.862 10.789 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.966 13.309 12.781 12.352 11.998 11.706 11.463 11.261 11.095 10.960 10.854 10.780 10.748 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.955 13.298 12.771 12.342 11.989 11.697 11.455 11.253 11.086 10.951 10.845 10.768 10.731 10.769 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.940 13.284 12.758 12.329 11.977 11.686 11.443 11.242 11.076 10.940 10.833 10.754 10.711 10.725 10.929 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.929 13.274 12.748 12.320 11.968 11.677 11.435 11.234 11.067 10.931 10.823 10.744 10.697 10.700 10.818 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.914 13.258 12.733 12.306 11.955 11.664 11.422 11.222 11.055 10.919 10.811 10.729 10.679 10.670 10.732 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.898 13.243 12.719 12.292 11.942 11.651 11.410 11.210 11.043 10.907 10.798 10.716 10.662 10.645 10.680 12.851 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.882 13.228 12.704 12.278 11.928 11.639 11.398 11.198 11.031 10.895 10.786 10.702 10.647 10.624 10.643 11.553 12.202 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.867 13.213 12.690 12.265 11.915 11.626 11.386 11.186 11.020 10.883 10.773 10.689 10.632 10.606 10.614 11.192 11.488 11.943 12.584 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.851 13.198 12.675 12.251 11.902 11.614 11.374 11.174 11.008 10.871 10.761 10.677 10.618 10.589 10.591 11.003 11.183 11.438 11.792 12.252 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.836 13.183 12.661 12.237 11.889 11.601 11.362 11.162 10.997 10.860 10.750 10.664 10.604 10.572 10.570 10.880 11.005 11.173 11.396 11.687 12.045 12.451 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.820 13.168 12.647 12.224 11.876 11.589 11.350 11.151 10.985 10.848 10.738 10.652 10.591 10.557 10.552 10.789 10.883 11.004 11.161 11.360 11.606 11.899 12.226 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.805 13.153 12.633 12.210 11.864 11.577 11.338 11.139 10.974 10.837 10.726 10.640 10.578 10.542 10.534 10.719 10.792 10.884 11.001 11.147 11.327 11.541 11.788 12.060 12.346 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.790 13.138 12.619 12.197 11.851 11.564 11.326 11.128 10.962 10.826 10.715 10.628 10.565 10.528 10.517 10.662 10.720 10.793 10.885 10.997 11.133 11.296 11.485 11.699 11.931 12.176 12.423 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.774 13.123 12.604 12.183 11.838 11.552 11.314 11.116 10.951 10.815 10.704 10.616 10.552 10.513 10.500 10.614 10.661 10.720 10.794 10.883 10.991 11.119 11.267 11.436 11.624 11.827 12.039 12.255 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.759 13.109 12.590 12.170 11.825 11.540 11.303 11.105 10.940 10.804 10.692 10.604 10.540 10.499 10.484 10.572 10.611 10.660 10.721 10.794 10.881 10.984 11.103 11.240 11.393 11.560 11.739 11.926 12.117 12.308 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.744 13.094 12.576 12.157 11.813 11.528 11.291 11.094 10.929 10.793 10.681 10.593 10.527 10.485 10.468 10.535 10.568 10.609 10.660 10.720 10.793 10.877 10.976 11.088 11.214 11.353 11.503 11.663 11.830 12.000 12.172 99999.999 99999.999 99999.999 99999.999 99999.999 13.729 13.079 12.563 12.144 11.800 11.516 11.279 11.082 10.918 10.782 10.670 10.581 10.515 10.471 10.451 10.503 10.530 10.565 10.608 10.659 10.720 10.791 10.873 10.966 11.071 11.188 11.316 11.453 11.597 11.747 11.900 12.055 12.210 99999.999 99999.999 99999.999 13.714 13.065 12.549 12.130 11.787 11.504 11.268 11.071 10.907 10.771 10.659 10.570 10.503 10.457 10.435 10.473 10.496 10.526 10.562 10.606 10.658 10.718 10.788 10.867 10.956 11.055 11.164 11.281 11.406 11.538 11.674 11.813 11.954 12.094 99999.999 99999.999 13.699 13.050 12.535 12.117 11.775 11.492 11.256 11.060 10.896 10.760 10.648 10.559 10.491 10.444 10.419 10.446 10.466 10.491 10.522 10.560 10.604 10.656 10.716 10.784 10.860 10.945 11.038 11.140 11.248 11.364 11.484 11.608 11.735 11.864 11.993 12.121 13.684 13.036 12.521 12.104 11.762 11.480 11.245 11.049 10.885 10.749 10.637 10.548 10.479 10.431 10.404 10.421 10.438 10.460 10.486 10.519 10.557 10.602 10.654 10.713 10.779 10.853 10.933 11.022 11.116 11.217 11.324 11.435 11.549 11.665 11.783 11.902 13.538 12.893 12.385 11.975 11.639 11.362 11.132 10.940 10.779 10.645 10.534 10.443 10.370 10.314 10.273 10.240 10.241 10.245 10.250 10.259 10.270 10.283 10.300 10.319 10.340 10.364 10.391 10.420 10.452 10.487 10.524 10.564 10.606 10.650 10.697 10.745 13.396 12.755 12.253 11.849 11.519 11.247 11.022 10.834 10.677 10.545 10.436 10.345 10.272 10.213 10.168 10.115 10.111 10.108 10.107 10.107 10.109 10.113 10.119 10.126 10.135 10.145 10.157 10.170 10.185 10.201 10.219 10.237 10.258 10.279 10.301 10.325 13.258 12.619 12.123 11.726 11.402 11.136 10.915 10.731 10.577 10.449 10.342 10.253 10.180 10.120 10.074 10.013 10.006 10.000 9.996 9.993 9.991 9.991 9.992 9.995 9.998 10.003 10.008 10.015 10.023 10.032 10.041 10.052 10.063 10.076 10.089 10.102 13.122 12.486 11.996 11.605 11.287 11.026 10.810 10.630 10.480 10.355 10.250 10.164 10.092 10.033 9.986 9.923 9.914 9.907 9.902 9.897 9.894 9.891 9.890 9.890 9.891 9.893 9.896 9.899 9.904 9.909 9.915 9.922 9.929 9.937 9.946 9.955 12.988 12.355 11.871 11.486 11.174 10.918 10.707 10.531 10.385 10.263 10.161 10.077 10.007 9.949 9.903 9.839 9.831 9.823 9.817 9.811 9.807 9.804 9.802 9.800 9.800 9.800 9.801 9.803 9.806 9.810 9.814 9.818 9.824 9.830 9.836 9.843 12.856 12.226 11.748 11.369 11.063 10.812 10.605 10.434 10.291 10.173 10.074 9.992 9.924 9.868 9.824 9.761 9.752 9.744 9.738 9.732 9.727 9.724 9.721 9.719 9.718 9.718 9.718 9.719 9.721 9.724 9.727 9.731 9.735 9.740 9.745 9.750 12.726 12.099 11.626 11.254 10.953 10.708 10.505 10.338 10.199 10.084 9.988 9.909 9.843 9.789 9.746 9.685 9.677 9.669 9.663 9.657 9.652 9.649 9.646 9.644 9.642 9.642 9.642 9.643 9.644 9.646 9.649 9.652 9.656 9.660 9.665 9.670 99999.999 11.973 11.506 11.140 10.845 10.604 10.407 10.244 10.109 9.997 9.904 9.827 9.764 9.712 9.670 9.612 9.604 9.597 9.590 9.585 9.581 9.577 9.574 9.572 9.571 9.571 9.571 9.571 9.573 9.575 9.577 9.580 9.584 9.587 9.592 9.597 CuO,aq CuO(0) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 4 -1.000 1 1.000 16 0.500 2 0.250 31 -5.019 -3.954 -2.998 -2.139 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.019 -3.954 -2.998 -2.139 -1.360 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.020 -3.955 -2.999 -2.139 -1.360 -0.649 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.021 -3.956 -3.000 -2.140 -1.361 -0.650 0.003 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.023 -3.958 -3.002 -2.142 -1.363 -0.652 0.002 0.608 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.026 -3.961 -3.005 -2.145 -1.366 -0.655 -0.001 0.606 1.174 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.031 -3.966 -3.009 -2.149 -1.370 -0.658 -0.004 0.602 1.170 1.708 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.038 -3.972 -3.015 -2.155 -1.375 -0.664 -0.010 0.597 1.165 1.702 2.218 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.047 -3.981 -3.024 -2.163 -1.383 -0.672 -0.017 0.589 1.157 1.694 2.209 2.715 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.060 -3.993 -3.036 -2.174 -1.394 -0.682 -0.027 0.580 1.147 1.683 2.197 2.700 3.216 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.076 -4.009 -3.051 -2.188 -1.407 -0.695 -0.040 0.567 1.134 1.670 2.182 2.682 3.189 3.758 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.097 -4.029 -3.070 -2.207 -1.425 -0.712 -0.057 0.550 1.117 1.652 2.163 2.660 3.158 3.696 4.446 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.114 -4.045 -3.085 -2.221 -1.439 -0.725 -0.070 0.537 1.104 1.639 2.149 2.643 3.136 3.657 4.301 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.137 -4.068 -3.106 -2.241 -1.458 -0.744 -0.088 0.519 1.086 1.620 2.128 2.620 3.107 3.610 4.181 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.161 -4.090 -3.128 -2.262 -1.478 -0.763 -0.106 0.501 1.068 1.601 2.108 2.598 3.080 3.571 4.103 7.516 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.184 -4.113 -3.149 -2.282 -1.497 -0.782 -0.124 0.483 1.050 1.583 2.089 2.576 3.054 3.537 4.045 5.951 6.890 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.207 -4.135 -3.170 -2.302 -1.516 -0.800 -0.143 0.466 1.032 1.565 2.070 2.556 3.030 3.506 3.997 5.511 6.024 6.728 7.663 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.230 -4.157 -3.191 -2.322 -1.535 -0.819 -0.160 0.448 1.015 1.547 2.051 2.535 3.007 3.477 3.957 5.277 5.651 6.111 6.690 7.400 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.253 -4.179 -3.212 -2.342 -1.555 -0.837 -0.178 0.431 0.997 1.529 2.033 2.516 2.985 3.450 3.922 5.122 5.429 5.784 6.204 6.703 7.285 7.931 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.276 -4.201 -3.233 -2.362 -1.573 -0.855 -0.196 0.413 0.980 1.512 2.015 2.496 2.963 3.425 3.890 5.006 5.275 5.574 5.912 6.299 6.742 7.241 7.783 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.299 -4.223 -3.254 -2.382 -1.592 -0.873 -0.213 0.396 0.963 1.495 1.997 2.478 2.943 3.401 3.860 4.915 5.158 5.422 5.713 6.035 6.395 6.795 7.235 7.706 8.195 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.321 -4.245 -3.275 -2.401 -1.611 -0.891 -0.231 0.379 0.946 1.478 1.980 2.459 2.922 3.377 3.832 4.840 5.065 5.306 5.565 5.846 6.153 6.490 6.856 7.252 7.670 8.102 8.538 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.344 -4.267 -3.295 -2.421 -1.630 -0.909 -0.248 0.362 0.929 1.461 1.962 2.441 2.902 3.354 3.804 4.775 4.988 5.211 5.448 5.701 5.973 6.267 6.583 6.923 7.283 7.660 8.048 8.441 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.367 -4.288 -3.316 -2.440 -1.648 -0.927 -0.266 0.345 0.913 1.444 1.945 2.423 2.883 3.332 3.778 4.719 4.922 5.132 5.353 5.586 5.833 6.096 6.377 6.675 6.992 7.324 7.669 8.022 8.378 8.734 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.389 -4.310 -3.336 -2.460 -1.667 -0.945 -0.283 0.328 0.896 1.427 1.928 2.405 2.863 3.310 3.753 4.669 4.864 5.065 5.273 5.491 5.719 5.960 6.214 6.483 6.765 7.062 7.371 7.689 8.014 8.341 8.668 99999.999 99999.999 99999.999 99999.999 99999.999 -5.411 -4.331 -3.356 -2.479 -1.685 -0.963 -0.300 0.312 0.880 1.411 1.911 2.387 2.844 3.289 3.728 4.624 4.812 5.005 5.204 5.410 5.624 5.848 6.082 6.328 6.585 6.854 7.133 7.422 7.718 8.018 8.321 8.624 8.924 99999.999 99999.999 99999.999 -5.434 -4.353 -3.377 -2.498 -1.704 -0.980 -0.317 0.295 0.863 1.395 1.895 2.370 2.826 3.268 3.703 4.584 4.766 4.952 5.143 5.340 5.543 5.754 5.973 6.200 6.437 6.684 6.940 7.204 7.475 7.752 8.033 8.315 8.597 8.876 99999.999 99999.999 -5.456 -4.374 -3.397 -2.518 -1.722 -0.998 -0.334 0.279 0.847 1.378 1.878 2.353 2.808 3.248 3.680 4.546 4.724 4.905 5.089 5.278 5.473 5.673 5.879 6.093 6.314 6.543 6.780 7.024 7.275 7.531 7.791 8.054 8.318 8.582 8.844 9.103 -5.478 -4.395 -3.417 -2.537 -1.740 -1.015 -0.351 0.262 0.831 1.362 1.862 2.336 2.790 3.228 3.657 4.511 4.685 4.861 5.041 5.223 5.410 5.601 5.798 6.000 6.209 6.424 6.645 6.873 7.106 7.345 7.587 7.833 8.081 8.329 8.577 8.823 -5.696 -4.604 -3.615 -2.724 -1.919 -1.186 -0.515 0.102 0.675 1.208 1.707 2.178 2.625 3.052 3.462 4.249 4.403 4.556 4.708 4.860 5.012 5.164 5.315 5.467 5.620 5.773 5.926 6.080 6.235 6.391 6.547 6.705 6.863 7.021 7.180 7.339 -5.909 -4.807 -3.807 -2.906 -2.092 -1.351 -0.674 -0.051 0.525 1.061 1.562 2.033 2.478 2.900 3.303 4.063 4.209 4.354 4.497 4.638 4.778 4.917 5.055 5.192 5.327 5.462 5.596 5.730 5.862 5.994 6.126 6.257 6.387 6.516 6.645 6.773 -6.117 -5.006 -3.995 -3.083 -2.260 -1.512 -0.828 -0.199 0.382 0.921 1.425 1.897 2.341 2.762 3.162 3.910 4.052 4.193 4.331 4.468 4.603 4.736 4.867 4.997 5.126 5.253 5.379 5.503 5.627 5.749 5.870 5.990 6.108 6.226 6.343 6.458 -6.321 -5.200 -4.178 -3.257 -2.425 -1.669 -0.978 -0.344 0.242 0.785 1.292 1.766 2.212 2.633 3.032 3.774 3.915 4.054 4.190 4.324 4.456 4.586 4.714 4.841 4.966 5.089 5.211 5.331 5.449 5.567 5.682 5.797 5.910 6.022 6.132 6.242 -6.523 -5.392 -4.359 -3.427 -2.586 -1.822 -1.125 -0.485 0.106 0.654 1.164 1.641 2.089 2.511 2.910 3.650 3.790 3.927 4.063 4.195 4.326 4.455 4.581 4.706 4.829 4.950 5.069 5.187 5.303 5.417 5.530 5.642 5.752 5.861 5.968 6.074 -6.721 -5.580 -4.536 -3.595 -2.744 -1.973 -1.269 -0.623 -0.027 0.525 1.039 1.519 1.969 2.393 2.793 3.534 3.673 3.810 3.945 4.077 4.207 4.335 4.460 4.584 4.706 4.826 4.944 5.060 5.175 5.288 5.399 5.509 5.617 5.724 5.830 5.934 -6.918 -5.766 -4.711 -3.760 -2.901 -2.121 -1.410 -0.759 -0.158 0.399 0.916 1.400 1.853 2.279 2.681 3.423 3.562 3.699 3.834 3.966 4.096 4.223 4.348 4.472 4.593 4.712 4.829 4.945 5.059 5.171 5.282 5.391 5.498 5.604 5.708 5.811 99999.999 -5.950 -4.884 -3.923 -3.055 -2.268 -1.550 -0.892 -0.286 0.275 0.796 1.283 1.739 2.167 2.571 3.316 3.456 3.593 3.728 3.860 3.990 4.117 4.243 4.366 4.487 4.606 4.723 4.838 4.952 5.063 5.174 5.282 5.389 5.494 5.598 5.701 CuOH+ CuOH(+1) P-T:All Charge = 1. Radius(Å) = 2.31 Alk. = 0.000 Ref: Shock07 5 0.125 1 0.125 4 1.000 16 0.500 2 -0.125 6 6.581 6.445 6.332 6.239 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.581 6.445 6.332 6.239 6.164 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.581 6.445 6.331 6.239 6.164 6.104 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.580 6.444 6.331 6.238 6.163 6.103 6.055 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.579 6.443 6.330 6.237 6.162 6.102 6.054 6.016 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.577 6.441 6.328 6.236 6.161 6.101 6.052 6.014 5.984 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.575 6.439 6.326 6.233 6.159 6.099 6.050 6.012 5.982 5.959 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.571 6.435 6.322 6.230 6.156 6.095 6.047 6.009 5.979 5.956 5.938 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.566 6.430 6.317 6.225 6.151 6.091 6.043 6.005 5.976 5.952 5.935 5.920 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.558 6.423 6.311 6.219 6.145 6.086 6.038 6.000 5.970 5.947 5.930 5.916 5.901 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.549 6.414 6.302 6.211 6.137 6.078 6.031 5.993 5.964 5.941 5.923 5.910 5.896 5.872 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.537 6.402 6.291 6.201 6.127 6.069 6.022 5.984 5.955 5.933 5.915 5.902 5.890 5.872 5.808 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.528 6.393 6.283 6.192 6.120 6.061 6.014 5.977 5.949 5.926 5.909 5.896 5.884 5.869 5.832 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.515 6.381 6.270 6.181 6.109 6.051 6.004 5.968 5.939 5.917 5.900 5.887 5.876 5.863 5.842 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.501 6.368 6.258 6.169 6.098 6.040 5.994 5.958 5.929 5.908 5.891 5.878 5.867 5.856 5.842 5.050 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.488 6.355 6.246 6.158 6.087 6.030 5.984 5.948 5.920 5.898 5.882 5.869 5.859 5.848 5.837 5.514 5.283 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.475 6.342 6.234 6.146 6.076 6.019 5.974 5.938 5.911 5.889 5.873 5.861 5.850 5.840 5.830 5.624 5.525 5.367 5.138 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.462 6.329 6.222 6.135 6.065 6.009 5.964 5.929 5.901 5.880 5.864 5.852 5.842 5.832 5.823 5.674 5.615 5.531 5.411 5.251 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.449 6.317 6.210 6.123 6.054 5.998 5.954 5.919 5.892 5.871 5.855 5.843 5.833 5.824 5.814 5.701 5.661 5.607 5.534 5.438 5.317 5.176 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.436 6.304 6.198 6.112 6.043 5.988 5.944 5.909 5.883 5.862 5.846 5.834 5.825 5.815 5.806 5.717 5.688 5.650 5.600 5.537 5.456 5.360 5.249 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.423 6.292 6.186 6.101 6.032 5.977 5.934 5.900 5.873 5.853 5.838 5.826 5.816 5.807 5.798 5.727 5.704 5.676 5.640 5.595 5.538 5.470 5.390 5.301 5.205 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.410 6.279 6.174 6.089 6.021 5.967 5.924 5.890 5.864 5.844 5.829 5.817 5.808 5.799 5.790 5.732 5.714 5.692 5.665 5.631 5.590 5.540 5.481 5.413 5.338 5.259 5.177 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.397 6.267 6.162 6.078 6.011 5.957 5.914 5.881 5.855 5.835 5.820 5.809 5.800 5.791 5.782 5.735 5.721 5.703 5.681 5.655 5.624 5.586 5.541 5.489 5.431 5.367 5.300 5.230 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.384 6.254 6.150 6.067 6.000 5.947 5.904 5.871 5.846 5.826 5.812 5.801 5.792 5.784 5.775 5.736 5.724 5.710 5.692 5.672 5.647 5.617 5.582 5.542 5.496 5.446 5.391 5.332 5.272 5.211 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.372 6.242 6.138 6.055 5.989 5.936 5.895 5.862 5.836 5.817 5.803 5.792 5.784 5.776 5.768 5.735 5.725 5.714 5.699 5.683 5.663 5.639 5.611 5.580 5.543 5.503 5.458 5.410 5.359 5.306 5.252 99999.999 99999.999 99999.999 99999.999 99999.999 6.359 6.229 6.126 6.044 5.978 5.926 5.885 5.852 5.827 5.808 5.794 5.784 5.776 5.768 5.761 5.734 5.725 5.715 5.704 5.690 5.674 5.655 5.632 5.607 5.577 5.545 5.508 5.468 5.426 5.381 5.335 5.287 5.238 99999.999 99999.999 99999.999 6.346 6.217 6.115 6.033 5.968 5.916 5.875 5.843 5.818 5.800 5.786 5.776 5.768 5.761 5.754 5.731 5.724 5.716 5.706 5.695 5.681 5.665 5.647 5.626 5.603 5.576 5.546 5.513 5.478 5.440 5.400 5.359 5.316 5.273 99999.999 99999.999 6.333 6.205 6.103 6.022 5.957 5.906 5.865 5.834 5.809 5.791 5.777 5.768 5.760 5.754 5.747 5.728 5.722 5.715 5.707 5.697 5.686 5.673 5.658 5.641 5.621 5.599 5.575 5.547 5.518 5.486 5.452 5.417 5.380 5.342 5.303 5.264 6.321 6.192 6.091 6.011 5.947 5.896 5.856 5.824 5.800 5.782 5.769 5.759 5.752 5.746 5.741 5.724 5.719 5.713 5.706 5.698 5.689 5.678 5.666 5.651 5.635 5.617 5.596 5.574 5.549 5.522 5.494 5.463 5.431 5.398 5.365 5.330 6.196 6.071 5.976 5.901 5.842 5.796 5.760 5.732 5.711 5.696 5.685 5.679 5.674 5.672 5.671 5.671 5.670 5.670 5.669 5.669 5.668 5.666 5.665 5.663 5.660 5.657 5.654 5.650 5.646 5.642 5.636 5.631 5.624 5.618 5.610 5.602 6.074 5.952 5.862 5.793 5.740 5.699 5.667 5.643 5.625 5.612 5.604 5.600 5.598 5.598 5.600 5.607 5.609 5.610 5.612 5.614 5.615 5.617 5.619 5.620 5.621 5.623 5.624 5.625 5.626 5.627 5.628 5.628 5.629 5.629 5.630 5.630 5.955 5.836 5.751 5.688 5.640 5.603 5.575 5.555 5.540 5.531 5.525 5.523 5.523 5.526 5.530 5.542 5.544 5.547 5.550 5.553 5.556 5.559 5.562 5.565 5.568 5.572 5.575 5.578 5.581 5.584 5.587 5.590 5.593 5.597 5.600 5.603 5.837 5.721 5.642 5.584 5.541 5.509 5.485 5.469 5.457 5.451 5.448 5.448 5.450 5.455 5.461 5.476 5.480 5.484 5.487 5.491 5.495 5.499 5.503 5.507 5.511 5.515 5.520 5.524 5.528 5.532 5.537 5.541 5.546 5.550 5.554 5.559 5.721 5.608 5.534 5.481 5.443 5.416 5.397 5.384 5.376 5.372 5.372 5.374 5.378 5.385 5.393 5.412 5.416 5.421 5.425 5.430 5.434 5.439 5.444 5.448 5.453 5.458 5.463 5.468 5.473 5.478 5.483 5.488 5.493 5.499 5.504 5.509 5.607 5.496 5.427 5.380 5.347 5.324 5.309 5.300 5.295 5.295 5.297 5.301 5.308 5.316 5.326 5.349 5.354 5.358 5.364 5.369 5.374 5.379 5.384 5.390 5.395 5.401 5.406 5.412 5.417 5.423 5.429 5.434 5.440 5.446 5.452 5.457 5.494 5.386 5.322 5.280 5.252 5.234 5.223 5.217 5.216 5.218 5.223 5.230 5.239 5.249 5.261 5.286 5.292 5.297 5.303 5.309 5.314 5.320 5.326 5.332 5.338 5.344 5.350 5.356 5.362 5.368 5.374 5.380 5.387 5.393 5.399 5.405 99999.999 5.276 5.218 5.181 5.158 5.144 5.137 5.136 5.138 5.143 5.150 5.160 5.171 5.183 5.196 5.225 5.231 5.237 5.243 5.250 5.256 5.262 5.269 5.275 5.281 5.288 5.294 5.301 5.307 5.314 5.320 5.327 5.334 5.340 5.347 5.354 CuOH+ CuOH(+1) P-T:All Charge = 1. Radius(Å) = 2.31 Alk. = 0.000 Ref: Shock07 3 1.000 16 0.500 2 0.250 31 -12.431 -10.845 -9.473 -8.275 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -12.431 -10.845 -9.473 -8.275 -7.217 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -12.432 -10.845 -9.474 -8.276 -7.217 -6.274 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -12.433 -10.846 -9.475 -8.276 -7.218 -6.275 -5.425 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -12.434 -10.848 -9.476 -8.278 -7.220 -6.276 -5.427 -4.657 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -12.437 -10.851 -9.479 -8.280 -7.222 -6.278 -5.429 -4.659 -3.955 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -12.441 -10.855 -9.483 -8.284 -7.226 -6.282 -5.432 -4.662 -3.958 -3.309 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -12.448 -10.860 -9.488 -8.289 -7.231 -6.287 -5.437 -4.667 -3.963 -3.314 -2.712 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -12.456 -10.868 -9.496 -8.297 -7.238 -6.293 -5.444 -4.673 -3.969 -3.321 -2.718 -2.154 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -12.467 -10.879 -9.506 -8.306 -7.247 -6.302 -5.452 -4.682 -3.978 -3.329 -2.727 -2.164 -1.631 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -12.482 -10.893 -9.520 -8.319 -7.259 -6.314 -5.464 -4.693 -3.989 -3.341 -2.739 -2.177 -1.645 -1.138 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -12.501 -10.911 -9.537 -8.336 -7.275 -6.329 -5.479 -4.708 -4.003 -3.355 -2.754 -2.193 -1.663 -1.158 -0.675 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -12.515 -10.926 -9.550 -8.348 -7.287 -6.341 -5.490 -4.719 -4.014 -3.366 -2.766 -2.205 -1.677 -1.174 -0.685 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -12.536 -10.946 -9.569 -8.366 -7.304 -6.358 -5.506 -4.735 -4.030 -3.382 -2.782 -2.223 -1.696 -1.196 -0.709 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -12.557 -10.966 -9.588 -8.385 -7.322 -6.374 -5.522 -4.751 -4.046 -3.398 -2.799 -2.240 -1.715 -1.218 -0.735 -0.285 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -12.578 -10.986 -9.607 -8.403 -7.339 -6.391 -5.539 -4.766 -4.061 -3.414 -2.815 -2.257 -1.734 -1.239 -0.761 -0.088 -0.029 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -12.598 -11.005 -9.626 -8.420 -7.356 -6.407 -5.555 -4.782 -4.077 -3.429 -2.830 -2.273 -1.752 -1.260 -0.786 -0.056 0.061 0.151 0.217 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -12.619 -11.025 -9.645 -8.438 -7.373 -6.424 -5.570 -4.797 -4.092 -3.444 -2.846 -2.289 -1.769 -1.279 -0.811 -0.052 0.083 0.204 0.308 0.399 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -12.640 -11.045 -9.664 -8.456 -7.390 -6.440 -5.586 -4.813 -4.107 -3.460 -2.861 -2.305 -1.786 -1.298 -0.834 -0.057 0.085 0.219 0.342 0.454 0.557 0.656 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -12.660 -11.065 -9.682 -8.474 -7.407 -6.456 -5.602 -4.828 -4.122 -3.475 -2.876 -2.321 -1.803 -1.317 -0.856 -0.066 0.080 0.219 0.352 0.476 0.592 0.701 0.807 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -12.681 -11.084 -9.701 -8.491 -7.424 -6.472 -5.617 -4.843 -4.137 -3.489 -2.891 -2.336 -1.819 -1.334 -0.876 -0.078 0.071 0.214 0.351 0.482 0.606 0.724 0.837 0.946 1.053 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -12.701 -11.104 -9.719 -8.509 -7.440 -6.488 -5.633 -4.859 -4.152 -3.504 -2.906 -2.352 -1.835 -1.351 -0.896 -0.090 0.060 0.205 0.345 0.480 0.609 0.733 0.852 0.966 1.077 1.185 1.292 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -12.721 -11.123 -9.738 -8.526 -7.457 -6.504 -5.648 -4.874 -4.167 -3.519 -2.921 -2.367 -1.850 -1.368 -0.914 -0.103 0.047 0.194 0.336 0.473 0.606 0.734 0.857 0.976 1.090 1.201 1.309 1.416 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -12.742 -11.143 -9.756 -8.544 -7.474 -6.520 -5.664 -4.889 -4.182 -3.533 -2.936 -2.381 -1.865 -1.383 -0.931 -0.117 0.035 0.182 0.325 0.464 0.599 0.729 0.856 0.978 1.096 1.210 1.320 1.428 1.534 1.637 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -12.762 -11.162 -9.774 -8.561 -7.490 -6.536 -5.679 -4.903 -4.196 -3.548 -2.950 -2.396 -1.880 -1.399 -0.947 -0.131 0.021 0.169 0.313 0.453 0.589 0.722 0.850 0.975 1.095 1.212 1.325 1.435 1.543 1.647 1.748 99999.999 99999.999 99999.999 99999.999 99999.999 -12.782 -11.181 -9.793 -8.578 -7.507 -6.552 -5.694 -4.918 -4.211 -3.562 -2.964 -2.410 -1.895 -1.414 -0.963 -0.144 0.008 0.156 0.300 0.441 0.579 0.712 0.842 0.968 1.091 1.210 1.326 1.438 1.547 1.653 1.756 1.856 1.953 99999.999 99999.999 99999.999 -12.802 -11.200 -9.811 -8.596 -7.523 -6.568 -5.710 -4.933 -4.225 -3.577 -2.978 -2.424 -1.909 -1.428 -0.978 -0.158 -0.006 0.142 0.287 0.429 0.567 0.701 0.832 0.960 1.084 1.205 1.322 1.436 1.547 1.655 1.759 1.861 1.959 2.055 99999.999 99999.999 -12.822 -11.219 -9.829 -8.613 -7.539 -6.583 -5.725 -4.948 -4.240 -3.591 -2.992 -2.438 -1.923 -1.442 -0.992 -0.172 -0.020 0.129 0.274 0.416 0.554 0.689 0.821 0.950 1.075 1.197 1.316 1.432 1.544 1.653 1.760 1.863 1.963 2.060 2.154 2.245 -12.842 -11.239 -9.847 -8.630 -7.556 -6.599 -5.740 -4.962 -4.254 -3.605 -3.006 -2.452 -1.937 -1.456 -1.006 -0.186 -0.034 0.115 0.261 0.403 0.542 0.677 0.810 0.939 1.065 1.188 1.308 1.425 1.538 1.649 1.757 1.862 1.964 2.063 2.158 2.251 -13.039 -11.426 -10.024 -8.798 -7.716 -6.752 -5.887 -5.105 -4.393 -3.741 -3.141 -2.586 -2.070 -1.590 -1.140 -0.320 -0.168 -0.019 0.127 0.270 0.410 0.546 0.680 0.811 0.940 1.066 1.189 1.310 1.429 1.545 1.659 1.771 1.881 1.988 2.094 2.197 -13.231 -11.609 -10.197 -8.962 -7.871 -6.900 -6.029 -5.242 -4.526 -3.872 -3.269 -2.713 -2.196 -1.714 -1.264 -0.445 -0.292 -0.143 0.002 0.145 0.284 0.421 0.555 0.686 0.814 0.940 1.063 1.185 1.304 1.420 1.535 1.648 1.758 1.867 1.974 2.079 -13.420 -11.789 -10.367 -9.121 -8.023 -7.045 -6.168 -5.375 -4.655 -3.997 -3.392 -2.833 -2.315 -1.832 -1.381 -0.561 -0.409 -0.260 -0.114 0.028 0.167 0.304 0.437 0.568 0.696 0.822 0.945 1.066 1.185 1.301 1.416 1.528 1.639 1.747 1.854 1.959 -13.606 -11.965 -10.533 -9.278 -8.171 -7.186 -6.303 -5.505 -4.781 -4.119 -3.511 -2.949 -2.429 -1.945 -1.493 -0.672 -0.519 -0.370 -0.224 -0.082 0.057 0.194 0.327 0.458 0.586 0.712 0.835 0.955 1.074 1.190 1.304 1.416 1.527 1.635 1.741 1.846 -13.789 -12.139 -10.696 -9.432 -8.317 -7.324 -6.435 -5.632 -4.903 -4.237 -3.626 -3.062 -2.540 -2.054 -1.600 -0.777 -0.624 -0.475 -0.329 -0.186 -0.047 0.090 0.223 0.354 0.482 0.607 0.731 0.851 0.970 1.086 1.200 1.312 1.422 1.530 1.636 1.740 -13.971 -12.310 -10.857 -9.584 -8.460 -7.461 -6.565 -5.757 -5.023 -4.353 -3.739 -3.172 -2.647 -2.159 -1.704 -0.878 -0.725 -0.575 -0.429 -0.286 -0.147 -0.010 0.124 0.255 0.383 0.509 0.632 0.752 0.871 0.987 1.101 1.213 1.323 1.431 1.537 1.641 -14.150 -12.479 -11.016 -9.733 -8.602 -7.595 -6.693 -5.879 -5.141 -4.467 -3.849 -3.279 -2.751 -2.261 -1.805 -0.976 -0.822 -0.672 -0.526 -0.382 -0.242 -0.105 0.029 0.160 0.288 0.414 0.537 0.658 0.777 0.893 1.007 1.119 1.229 1.337 1.443 1.547 99999.999 -12.647 -11.173 -9.881 -8.741 -7.727 -6.819 -6.000 -5.257 -4.579 -3.957 -3.384 -2.854 -2.361 -1.902 -1.071 -0.917 -0.766 -0.619 -0.475 -0.335 -0.198 -0.063 0.068 0.197 0.323 0.447 0.568 0.686 0.803 0.917 1.029 1.139 1.247 1.353 1.458 CuO2-2 CuO2(-2) P-T:All Charge =-2. Radius(Å) = 3.00 Alk. = 0.000 Ref: Shock07 5 -2.875 1 -0.125 6 1.000 16 1.500 2 0.125 4 42.544 39.934 37.857 36.177 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 42.544 39.934 37.857 36.177 34.808 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 42.543 39.934 37.856 36.176 34.807 33.689 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 42.541 39.932 37.855 36.175 34.806 33.688 32.778 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 42.539 39.929 37.852 36.172 34.803 33.685 32.775 32.042 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 42.534 39.925 37.848 36.168 34.799 33.681 32.770 32.037 31.459 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 42.527 39.919 37.842 36.162 34.793 33.674 32.764 32.030 31.451 31.015 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 42.518 39.910 37.833 36.154 34.784 33.665 32.754 32.019 31.439 31.001 30.703 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 42.504 39.897 37.821 36.142 34.772 33.653 32.741 32.005 31.423 30.982 30.680 30.527 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 42.487 39.880 37.805 36.126 34.756 33.637 32.724 31.986 31.402 30.957 30.649 30.486 30.495 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 42.463 39.859 37.784 36.105 34.735 33.615 32.701 31.961 31.374 30.926 30.610 30.435 30.421 30.634 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 42.433 39.830 37.757 36.078 34.709 33.587 32.672 31.930 31.339 30.885 30.561 30.371 30.331 30.491 31.055 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 42.410 39.809 37.736 36.058 34.688 33.566 32.649 31.906 31.313 30.855 30.524 30.323 30.265 30.390 30.856 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 42.377 39.777 37.706 36.028 34.658 33.536 32.617 31.872 31.275 30.812 30.473 30.258 30.176 30.257 30.621 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 42.344 39.746 37.676 35.999 34.629 33.506 32.586 31.838 31.238 30.770 30.423 30.195 30.092 30.136 30.420 31.411 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 42.311 39.715 37.646 35.970 34.599 33.476 32.555 31.805 31.202 30.729 30.375 30.136 30.014 30.025 30.243 30.601 31.057 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 42.279 39.685 37.616 35.940 34.570 33.446 32.524 31.772 31.166 30.689 30.328 30.079 29.940 29.923 30.085 30.315 30.553 30.919 31.529 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 42.246 39.654 37.587 35.912 34.542 33.417 32.493 31.739 31.131 30.650 30.283 30.024 29.870 29.828 29.942 30.116 30.284 30.511 30.831 31.294 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 42.214 39.623 37.558 35.883 34.513 33.388 32.463 31.708 31.096 30.611 30.239 29.971 29.804 29.741 29.813 29.957 30.087 30.255 30.474 30.762 31.147 31.652 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 42.182 39.593 37.528 35.854 34.484 33.359 32.433 31.676 31.062 30.574 30.196 29.921 29.741 29.659 29.696 29.820 29.927 30.061 30.228 30.439 30.705 31.039 31.455 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 42.150 39.563 37.499 35.826 34.456 33.330 32.404 31.645 31.029 30.537 30.155 29.872 29.682 29.584 29.591 29.699 29.788 29.899 30.036 30.202 30.406 30.653 30.952 31.307 31.718 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 42.118 39.533 37.470 35.797 34.428 33.302 32.374 31.614 30.996 30.500 30.114 29.825 29.626 29.513 29.495 29.590 29.665 29.759 29.874 30.012 30.177 30.373 30.605 30.876 31.188 31.539 31.923 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 42.087 39.503 37.442 35.769 34.400 33.273 32.345 31.583 30.963 30.465 30.074 29.780 29.572 29.447 29.409 29.489 29.554 29.635 29.733 29.851 29.989 30.152 30.341 30.559 30.808 31.086 31.393 31.722 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 42.055 39.473 37.413 35.741 34.372 33.245 32.316 31.553 30.931 30.430 30.036 29.736 29.521 29.386 29.330 29.396 29.452 29.522 29.607 29.709 29.828 29.967 30.127 30.309 30.515 30.744 30.996 31.268 31.556 31.855 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 42.024 39.443 37.384 35.713 34.345 33.217 32.288 31.523 30.899 30.395 29.998 29.693 29.472 29.328 29.259 29.308 29.356 29.417 29.492 29.581 29.686 29.807 29.945 30.102 30.277 30.472 30.685 30.914 31.159 31.414 31.675 99999.999 99999.999 99999.999 99999.999 99999.999 41.993 39.414 37.356 35.686 34.317 33.190 32.259 31.494 30.867 30.362 29.960 29.652 29.425 29.274 29.193 29.226 29.267 29.320 29.386 29.465 29.558 29.664 29.786 29.923 30.076 30.245 30.429 30.627 30.839 31.060 31.288 31.521 31.753 99999.999 99999.999 99999.999 41.962 39.384 37.327 35.658 34.290 33.162 32.231 31.464 30.836 30.328 29.924 29.611 29.380 29.222 29.133 29.148 29.183 29.230 29.288 29.358 29.440 29.535 29.644 29.766 29.901 30.050 30.212 30.387 30.572 30.767 30.970 31.176 31.385 31.591 99999.999 99999.999 41.931 39.355 37.299 35.631 34.262 33.135 32.203 31.435 30.806 30.295 29.888 29.572 29.336 29.172 29.076 29.073 29.103 29.144 29.196 29.258 29.332 29.417 29.515 29.624 29.745 29.878 30.023 30.179 30.345 30.519 30.700 30.886 31.075 31.263 31.449 31.630 41.900 39.326 37.271 35.603 34.235 33.108 32.175 31.406 30.775 30.263 29.853 29.533 29.293 29.125 29.022 29.002 29.027 29.063 29.108 29.164 29.231 29.308 29.396 29.495 29.604 29.725 29.855 29.996 30.146 30.303 30.467 30.636 30.808 30.981 31.153 31.322 41.600 39.039 36.996 35.335 33.971 32.844 31.908 31.131 30.488 29.958 29.527 29.180 28.908 28.702 28.554 28.413 28.408 28.410 28.419 28.435 28.458 28.488 28.525 28.568 28.618 28.673 28.735 28.803 28.876 28.954 29.037 29.125 29.216 29.311 29.410 29.510 41.312 38.763 36.730 35.077 33.718 32.592 31.655 30.874 30.223 29.682 29.236 28.871 28.577 28.346 28.169 27.957 27.935 27.919 27.909 27.905 27.907 27.915 27.928 27.946 27.970 27.998 28.031 28.069 28.112 28.159 28.210 28.265 28.324 28.387 28.452 28.521 41.033 38.494 36.472 34.827 33.474 32.351 31.415 30.631 29.975 29.427 28.970 28.592 28.283 28.033 27.836 27.576 27.542 27.515 27.493 27.477 27.465 27.459 27.457 27.461 27.469 27.481 27.497 27.518 27.543 27.572 27.604 27.640 27.680 27.723 27.769 27.818 40.762 38.233 36.220 34.584 33.237 32.118 31.183 30.399 29.741 29.187 28.723 28.336 28.015 27.752 27.540 27.244 27.202 27.167 27.136 27.111 27.090 27.074 27.063 27.056 27.053 27.054 27.059 27.069 27.081 27.098 27.118 27.141 27.168 27.198 27.231 27.267 40.498 37.978 35.975 34.347 33.006 31.892 30.960 30.176 29.516 28.960 28.491 28.097 27.767 27.494 27.270 26.947 26.900 26.858 26.821 26.789 26.761 26.738 26.720 26.705 26.694 26.688 26.685 26.685 26.690 26.697 26.709 26.723 26.740 26.761 26.784 26.810 40.238 37.727 35.735 34.116 32.781 31.672 30.743 29.961 29.301 28.743 28.270 27.871 27.535 27.255 27.022 26.678 26.626 26.579 26.537 26.500 26.467 26.438 26.414 26.394 26.377 26.364 26.355 26.350 26.348 26.349 26.353 26.360 26.371 26.384 26.401 26.420 39.982 37.481 35.499 33.889 32.561 31.457 30.532 29.752 29.093 28.534 28.060 27.657 27.317 27.030 26.790 26.429 26.374 26.323 26.277 26.236 26.199 26.166 26.137 26.112 26.091 26.074 26.060 26.050 26.042 26.039 26.038 26.040 26.045 26.053 26.064 26.077 99999.999 37.237 35.267 33.666 32.346 31.247 30.326 29.549 28.891 28.332 27.857 27.452 27.108 26.817 26.572 26.198 26.139 26.086 26.037 25.992 25.952 25.916 25.884 25.855 25.831 25.809 25.792 25.777 25.766 25.758 25.754 25.752 25.753 25.756 25.763 25.772 CuO2-2 CuO2(-2) P-T:All Charge =-2. Radius(Å) = 3.00 Alk. = 0.000 Ref: Shock07 4 -3.000 1 1.000 16 0.500 2 0.250 31 -21.504 -18.908 -16.581 -14.491 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -21.504 -18.908 -16.581 -14.491 -12.600 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -21.504 -18.908 -16.581 -14.492 -12.601 -10.871 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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3.810 4.306 4.824 5.371 5.950 6.567 7.224 7.916 8.638 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -21.830 -19.221 -16.888 -14.798 -12.914 -11.199 -9.624 -8.165 -6.802 -5.516 -4.295 -3.125 -1.995 -0.892 0.202 2.310 2.750 3.198 3.655 4.126 4.612 5.117 5.645 6.198 6.779 7.387 8.019 8.669 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -21.852 -19.243 -16.909 -14.819 -12.935 -11.220 -9.647 -8.189 -6.828 -5.546 -4.329 -3.165 -2.042 -0.951 0.124 2.213 2.642 3.077 3.519 3.970 4.432 4.909 5.401 5.911 6.440 6.990 7.557 8.141 8.735 9.334 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -21.875 -19.264 -16.929 -14.840 -12.955 -11.242 -9.669 -8.214 -6.855 -5.576 -4.362 -3.203 -2.088 -1.006 0.054 2.123 2.543 2.967 3.396 3.832 4.276 4.731 5.197 5.676 6.169 6.676 7.197 7.731 8.274 8.823 9.373 99999.999 99999.999 99999.999 99999.999 99999.999 -21.896 -19.285 -16.950 -14.860 -12.976 -11.263 -9.691 -8.237 -6.881 -5.605 -4.395 -3.241 -2.131 -1.058 -0.010 2.039 2.451 2.866 3.284 3.708 4.138 4.575 5.021 5.476 5.942 6.418 6.905 7.402 7.906 8.415 8.926 9.435 9.938 99999.999 99999.999 99999.999 -21.918 -19.306 -16.971 -14.880 -12.996 -11.284 -9.713 -8.261 -6.906 -5.633 -4.427 -3.277 -2.173 -1.107 -0.069 1.960 2.365 2.772 3.181 3.595 4.012 4.435 4.865 5.302 5.747 6.199 6.660 7.128 7.602 8.080 8.560 9.039 9.514 9.982 99999.999 99999.999 -21.940 -19.327 -16.991 -14.901 -13.017 -11.305 -9.735 -8.284 -6.931 -5.661 -4.458 -3.312 -2.213 -1.153 -0.123 1.885 2.284 2.684 3.086 3.490 3.897 4.309 4.725 5.147 5.575 6.009 6.449 6.894 7.344 7.798 8.253 8.707 9.159 9.605 10.043 10.469 -21.961 -19.348 -17.011 -14.921 -13.037 -11.325 -9.757 -8.307 -6.956 -5.688 -4.488 -3.346 -2.252 -1.198 -0.174 1.814 2.207 2.601 2.996 3.393 3.791 4.193 4.598 5.008 5.421 5.840 6.263 6.690 7.121 7.554 7.989 8.423 8.855 9.283 9.704 10.116 -22.170 -19.550 -17.208 -15.115 -13.231 -11.523 -9.962 -8.523 -7.188 -5.940 -4.765 -3.653 -2.595 -1.583 -0.611 1.240 1.599 1.955 2.308 2.659 3.008 3.355 3.700 4.045 4.388 4.730 5.072 5.413 5.753 6.092 6.430 6.767 7.103 7.437 7.769 8.099 -22.368 -19.743 -17.395 -15.299 -13.415 -11.708 -10.151 -8.720 -7.396 -6.161 -5.005 -3.914 -2.881 -1.897 -0.958 0.814 1.154 1.489 1.821 2.149 2.474 2.796 3.115 3.431 3.744 4.056 4.365 4.672 4.977 5.281 5.582 5.882 6.179 6.475 6.770 7.062 -22.558 -19.928 -17.575 -15.475 -13.589 -11.883 -10.329 -8.903 -7.586 -6.362 -5.218 -4.143 -3.128 -2.165 -1.249 0.468 0.795 1.118 1.436 1.750 2.060 2.366 2.668 2.968 3.264 3.557 3.847 4.135 4.420 4.703 4.983 5.261 5.537 5.811 6.083 6.353 -22.741 -20.106 -17.748 -15.644 -13.756 -12.050 -10.497 -9.074 -7.763 -6.546 -5.412 -4.349 -3.348 -2.401 -1.502 0.174 0.492 0.805 1.114 1.417 1.717 2.012 2.304 2.591 2.876 3.157 3.434 3.709 3.981 4.250 4.516 4.780 5.042 5.301 5.558 5.813 -22.919 -20.279 -17.916 -15.808 -13.917 -12.210 -10.657 -9.237 -7.929 -6.718 -5.592 -4.538 -3.547 -2.613 -1.727 -0.083 0.229 0.535 0.836 1.132 1.423 1.711 1.994 2.273 2.549 2.821 3.089 3.354 3.616 3.876 4.132 4.386 4.637 4.886 5.132 5.376 -23.093 -20.449 -18.079 -15.967 -14.073 -12.364 -10.811 -9.392 -8.087 -6.880 -5.759 -4.712 -3.730 -2.806 -1.931 -0.311 -0.006 0.295 0.590 0.880 1.166 1.447 1.724 1.996 2.265 2.530 2.792 3.050 3.305 3.557 3.805 4.051 4.295 4.536 4.774 5.010 -23.264 -20.614 -18.239 -16.121 -14.224 -12.513 -10.960 -9.541 -8.237 -7.034 -5.917 -4.876 -3.900 -2.983 -2.118 -0.518 -0.217 0.079 0.369 0.655 0.936 1.212 1.484 1.751 2.015 2.274 2.530 2.783 3.032 3.278 3.521 3.761 3.999 4.233 4.466 4.695 99999.999 -20.777 -18.395 -16.271 -14.371 -12.658 -11.103 -9.685 -8.382 -7.181 -6.067 -5.030 -4.060 -3.149 -2.291 -0.708 -0.410 -0.118 0.169 0.451 0.727 0.999 1.267 1.530 1.790 2.045 2.297 2.545 2.789 3.031 3.269 3.505 3.737 3.967 4.195 4.420 HCuO2- HCuO2(-1) P-T:All Charge =-1. Radius(Å) = 1.81 Alk. = 0.000 Ref: Shock07 5 -1.875 1 -0.125 6 1.000 16 1.500 2 0.125 4 27.863 26.081 24.661 23.512 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 27.863 26.081 24.661 23.512 22.572 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 27.862 26.080 24.660 23.512 22.572 21.797 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 27.861 26.079 24.659 23.511 22.571 21.796 21.154 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 27.859 26.077 24.658 23.509 22.570 21.795 21.153 20.619 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 27.856 26.075 24.655 23.507 22.567 21.793 21.151 20.617 20.172 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 27.852 26.071 24.652 23.503 22.564 21.790 21.148 20.614 20.169 19.800 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 27.846 26.065 24.646 23.498 22.559 21.785 21.143 20.609 20.165 19.795 19.490 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 27.837 26.057 24.639 23.491 22.553 21.779 21.137 20.603 20.159 19.789 19.484 19.234 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 27.826 26.047 24.629 23.482 22.544 21.770 21.129 20.595 20.151 19.782 19.476 19.225 19.029 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 27.811 26.033 24.616 23.470 22.532 21.759 21.118 20.585 20.141 19.771 19.465 19.215 19.016 18.880 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 27.791 26.015 24.599 23.454 22.517 21.745 21.104 20.572 20.128 19.758 19.452 19.201 19.000 18.855 18.814 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 27.776 26.001 24.586 23.442 22.505 21.733 21.093 20.561 20.117 19.748 19.442 19.190 18.989 18.838 18.760 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 27.755 25.981 24.568 23.424 22.489 21.717 21.078 20.546 20.103 19.733 19.427 19.175 18.973 18.818 18.717 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 27.733 25.961 24.549 23.406 22.472 21.701 21.063 20.531 20.088 19.719 19.413 19.161 18.957 18.800 18.687 19.546 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 27.712 25.941 24.530 23.389 22.455 21.685 21.047 20.516 20.073 19.704 19.398 19.146 18.942 18.783 18.665 18.927 19.206 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 27.690 25.921 24.511 23.371 22.438 21.669 21.032 20.501 20.059 19.690 19.384 19.132 18.927 18.767 18.646 18.751 18.863 19.053 19.332 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 27.669 25.901 24.493 23.353 22.421 21.653 21.016 20.486 20.044 19.676 19.370 19.117 18.913 18.752 18.629 18.655 18.713 18.809 18.953 19.150 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 27.647 25.881 24.474 23.336 22.405 21.637 21.001 20.471 20.029 19.661 19.355 19.103 18.898 18.737 18.613 18.590 18.622 18.677 18.761 18.878 19.028 19.204 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 27.625 25.861 24.455 23.318 22.388 21.621 20.985 20.456 20.015 19.647 19.341 19.089 18.884 18.722 18.598 18.540 18.557 18.591 18.643 18.717 18.816 18.938 19.079 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 27.604 25.841 24.437 23.300 22.371 21.605 20.970 20.441 20.000 19.633 19.327 19.075 18.870 18.707 18.583 18.499 18.507 18.527 18.561 18.610 18.677 18.763 18.866 18.983 19.108 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 27.582 25.821 24.418 23.283 22.354 21.589 20.955 20.426 19.986 19.619 19.313 19.061 18.856 18.692 18.568 18.464 18.466 18.477 18.498 18.532 18.579 18.641 18.717 18.807 18.907 19.015 19.126 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 27.561 25.801 24.399 23.265 22.338 21.573 20.939 20.412 19.971 19.604 19.299 19.047 18.841 18.678 18.552 18.434 18.430 18.435 18.448 18.471 18.505 18.551 18.608 18.676 18.756 18.844 18.938 19.036 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 27.540 25.781 24.381 23.248 22.321 21.557 20.924 20.397 19.957 19.590 19.285 19.033 18.827 18.663 18.537 18.406 18.399 18.399 18.406 18.422 18.446 18.480 18.523 18.577 18.640 18.711 18.790 18.874 18.963 19.053 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 27.518 25.761 24.362 23.230 22.304 21.541 20.908 20.382 19.943 19.576 19.271 19.019 18.813 18.648 18.522 18.381 18.371 18.367 18.370 18.380 18.397 18.422 18.456 18.498 18.548 18.606 18.672 18.744 18.820 18.900 18.983 99999.999 99999.999 99999.999 99999.999 99999.999 27.497 25.741 24.343 23.212 22.288 21.525 20.893 20.367 19.928 19.562 19.257 19.005 18.799 18.634 18.506 18.358 18.345 18.338 18.338 18.343 18.355 18.374 18.400 18.433 18.474 18.522 18.576 18.637 18.703 18.773 18.847 18.923 19.001 99999.999 99999.999 99999.999 27.475 25.721 24.325 23.195 22.271 21.509 20.878 20.352 19.914 19.548 19.243 18.991 18.785 18.619 18.490 18.336 18.322 18.312 18.308 18.310 18.318 18.332 18.353 18.379 18.412 18.452 18.497 18.549 18.605 18.667 18.732 18.801 18.871 18.944 99999.999 99999.999 27.454 25.701 24.306 23.177 22.254 21.493 20.863 20.338 19.900 19.534 19.230 18.977 18.771 18.605 18.475 18.316 18.299 18.288 18.282 18.281 18.286 18.296 18.311 18.333 18.360 18.393 18.431 18.475 18.524 18.577 18.635 18.696 18.760 18.826 18.894 18.964 27.433 25.681 24.287 23.160 22.238 21.477 20.847 20.323 19.885 19.520 19.216 18.964 18.757 18.590 18.460 18.296 18.278 18.265 18.257 18.254 18.256 18.263 18.275 18.292 18.314 18.342 18.374 18.412 18.454 18.501 18.552 18.606 18.663 18.724 18.786 18.850 27.220 25.483 24.102 22.985 22.071 21.319 20.695 20.176 19.743 19.382 19.080 18.829 18.623 18.454 18.318 18.133 18.108 18.087 18.069 18.055 18.044 18.037 18.032 18.031 18.033 18.037 18.045 18.055 18.067 18.083 18.100 18.120 18.143 18.168 18.194 18.223 27.009 25.286 23.917 22.811 21.907 21.162 20.545 20.031 19.603 19.246 18.947 18.699 18.494 18.325 18.189 17.997 17.970 17.947 17.926 17.909 17.894 17.882 17.873 17.867 17.863 17.861 17.861 17.864 17.869 17.876 17.884 17.895 17.907 17.921 17.936 17.953 26.799 25.091 23.734 22.638 21.743 21.006 20.395 19.888 19.465 19.112 18.817 18.572 18.369 18.202 18.067 17.874 17.846 17.821 17.800 17.781 17.765 17.752 17.741 17.733 17.726 17.722 17.720 17.720 17.722 17.725 17.731 17.738 17.746 17.756 17.767 17.779 26.591 24.897 23.552 22.467 21.581 20.851 20.248 19.746 19.328 18.979 18.689 18.447 18.247 18.082 17.948 17.757 17.729 17.704 17.683 17.664 17.647 17.633 17.622 17.613 17.606 17.601 17.598 17.596 17.597 17.599 17.603 17.608 17.615 17.623 17.632 17.643 26.385 24.704 23.372 22.297 21.420 20.698 20.101 19.606 19.193 18.849 18.562 18.324 18.127 17.965 17.833 17.645 17.617 17.593 17.571 17.552 17.536 17.522 17.510 17.501 17.494 17.489 17.485 17.484 17.484 17.485 17.489 17.493 17.499 17.507 17.515 17.525 26.180 24.513 23.192 22.128 21.260 20.546 19.956 19.466 19.059 18.720 18.437 18.203 18.009 17.850 17.720 17.536 17.509 17.485 17.464 17.445 17.429 17.415 17.404 17.395 17.388 17.383 17.379 17.378 17.378 17.379 17.382 17.387 17.393 17.400 17.408 17.418 25.976 24.323 23.014 21.960 21.101 20.395 19.812 19.328 18.926 18.592 18.314 18.083 17.893 17.736 17.610 17.429 17.403 17.379 17.359 17.341 17.325 17.312 17.301 17.293 17.286 17.281 17.278 17.276 17.277 17.278 17.282 17.286 17.292 17.300 17.308 17.318 99999.999 24.134 22.838 21.794 20.944 20.246 19.669 19.192 18.795 18.465 18.191 17.964 17.778 17.624 17.500 17.324 17.299 17.276 17.257 17.239 17.224 17.212 17.201 17.193 17.187 17.182 17.180 17.179 17.179 17.181 17.185 17.190 17.196 17.204 17.212 17.222 HCuO2- HCuO2(-1) P-T:All Charge =-1. Radius(Å) = 1.81 Alk. = 0.000 Ref: Shock07 4 -2.000 1 1.000 16 0.500 2 0.250 31 -36.185 -32.761 -29.777 -27.157 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -36.185 -32.761 -29.777 -27.157 -24.836 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -36.185 -32.762 -29.777 -27.157 -24.836 -22.763 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -36.186 -32.762 -29.778 -27.157 -24.837 -22.764 -20.898 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -36.187 -32.763 -29.779 -27.158 -24.838 -22.765 -20.899 -19.206 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -36.189 -32.765 -29.780 -27.160 -24.839 -22.766 -20.900 -19.208 -17.663 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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-4.900 -5.284 -5.361 -5.438 -5.516 -5.595 -5.673 -5.753 -5.833 -5.913 -5.994 -6.076 -6.158 -6.240 -6.323 -6.405 -6.488 -6.571 -6.653 -6.735 -6.815 -6.895 -1.489 -1.806 -2.117 -2.406 -2.670 -2.914 -3.141 -3.353 -3.555 -3.749 -3.937 -4.120 -4.300 -4.477 -4.651 -4.996 -5.065 -5.133 -5.202 -5.271 -5.339 -5.408 -5.478 -5.548 -5.617 -5.688 -5.758 -5.829 -5.901 -5.973 -6.045 -6.117 -6.190 -6.262 -6.335 -6.408 -1.343 -1.650 -1.961 -2.251 -2.517 -2.762 -2.988 -3.198 -3.396 -3.585 -3.765 -3.939 -4.108 -4.274 -4.435 -4.751 -4.813 -4.875 -4.937 -4.999 -5.061 -5.123 -5.184 -5.246 -5.308 -5.370 -5.433 -5.495 -5.558 -5.621 -5.685 -5.748 -5.812 -5.877 -5.941 -6.006 -1.207 -1.501 -1.811 -2.102 -2.370 -2.616 -2.842 -3.052 -3.247 -3.432 -3.606 -3.774 -3.935 -4.091 -4.243 -4.537 -4.594 -4.651 -4.708 -4.764 -4.821 -4.877 -4.933 -4.989 -5.045 -5.101 -5.157 -5.213 -5.269 -5.326 -5.382 -5.439 -5.496 -5.554 -5.612 -5.670 -1.079 -1.359 -1.667 -1.959 -2.229 -2.476 -2.702 -2.912 -3.106 -3.288 -3.459 -3.621 -3.776 -3.925 -4.069 -4.345 -4.398 -4.451 -4.504 -4.556 -4.608 -4.660 -4.712 -4.763 -4.815 -4.866 -4.917 -4.968 -5.019 -5.071 -5.122 -5.174 -5.226 -5.278 -5.330 -5.382 -0.957 -1.222 -1.527 -1.820 -2.091 -2.340 -2.568 -2.777 -2.971 -3.151 -3.319 -3.477 -3.628 -3.771 -3.909 -4.170 -4.221 -4.271 -4.320 -4.369 -4.418 -4.466 -4.514 -4.562 -4.610 -4.657 -4.705 -4.752 -4.799 -4.846 -4.894 -4.941 -4.989 -5.036 -5.084 -5.132 -0.841 -1.089 -1.392 -1.685 -1.958 -2.208 -2.437 -2.647 -2.841 -3.020 -3.186 -3.342 -3.488 -3.628 -3.760 -4.010 -4.058 -4.105 -4.152 -4.199 -4.245 -4.290 -4.335 -4.380 -4.425 -4.469 -4.514 -4.558 -4.602 -4.646 -4.690 -4.734 -4.778 -4.822 -4.867 -4.911 99999.999 -0.959 -1.259 -1.554 -1.828 -2.080 -2.310 -2.521 -2.715 -2.893 -3.059 -3.212 -3.356 -3.492 -3.621 -3.861 -3.907 -3.953 -3.997 -4.041 -4.085 -4.128 -4.171 -4.214 -4.256 -4.298 -4.340 -4.381 -4.423 -4.464 -4.506 -4.547 -4.588 -4.630 -4.672 -4.713 Fe+3 Fe(+3) P-T:All Charge = 3. Radius(Å) = 3.46 Alk. = 0.000 Ref: Shock07 5 1.125 1 0.125 4 1.000 11 -0.125 6 -0.500 2 8.979 8.800 8.644 8.507 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.979 8.800 8.644 8.507 8.387 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.979 8.800 8.643 8.506 8.386 8.282 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.979 8.799 8.643 8.506 8.386 8.282 8.193 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.978 8.799 8.643 8.506 8.386 8.281 8.192 8.117 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.978 8.798 8.642 8.505 8.385 8.281 8.191 8.116 8.055 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.977 8.797 8.641 8.504 8.384 8.280 8.190 8.115 8.053 8.005 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.976 8.796 8.640 8.503 8.382 8.278 8.188 8.113 8.051 8.002 7.968 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.974 8.794 8.638 8.501 8.380 8.276 8.186 8.110 8.047 7.998 7.963 7.943 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.972 8.792 8.635 8.498 8.378 8.273 8.182 8.106 8.043 7.993 7.957 7.936 7.922 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.970 8.789 8.632 8.495 8.374 8.269 8.178 8.101 8.038 7.987 7.950 7.927 7.913 7.878 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.967 8.785 8.628 8.490 8.369 8.264 8.173 8.095 8.031 7.979 7.940 7.915 7.899 7.879 7.734 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.964 8.782 8.625 8.487 8.366 8.260 8.169 8.091 8.026 7.973 7.933 7.905 7.888 7.872 7.819 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.961 8.778 8.620 8.482 8.361 8.255 8.163 8.084 8.018 7.965 7.923 7.892 7.872 7.857 7.848 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.958 8.774 8.616 8.478 8.356 8.249 8.157 8.078 8.011 7.956 7.913 7.880 7.856 7.838 7.841 4.544 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.954 8.770 8.612 8.473 8.351 8.244 8.151 8.072 8.004 7.948 7.903 7.868 7.840 7.818 7.819 6.431 5.507 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.951 8.766 8.607 8.469 8.347 8.239 8.146 8.066 7.998 7.941 7.894 7.856 7.825 7.798 7.792 6.887 6.487 5.858 4.966 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.948 8.762 8.603 8.464 8.342 8.234 8.141 8.060 7.991 7.933 7.885 7.845 7.810 7.779 7.764 7.097 6.860 6.522 6.046 5.423 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.945 8.759 8.599 8.460 8.337 8.230 8.135 8.054 7.985 7.926 7.876 7.834 7.797 7.761 7.737 7.218 7.055 6.837 6.546 6.164 5.691 5.156 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.942 8.755 8.595 8.456 8.333 8.225 8.130 8.048 7.978 7.919 7.868 7.824 7.784 7.745 7.712 7.296 7.174 7.018 6.818 6.563 6.245 5.867 5.444 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.940 8.751 8.591 8.452 8.329 8.220 8.125 8.043 7.972 7.912 7.860 7.815 7.773 7.730 7.690 7.349 7.253 7.134 6.986 6.802 6.576 6.305 5.991 5.645 5.282 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.937 8.748 8.587 8.448 8.324 8.216 8.120 8.037 7.966 7.905 7.852 7.806 7.762 7.717 7.671 7.387 7.308 7.213 7.098 6.958 6.788 6.586 6.351 6.084 5.792 5.485 5.173 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.934 8.744 8.584 8.444 8.320 8.211 8.116 8.032 7.960 7.898 7.845 7.797 7.752 7.705 7.655 7.414 7.348 7.270 7.176 7.065 6.932 6.776 6.595 6.387 6.155 5.904 5.639 5.367 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.932 8.741 8.580 8.440 8.316 8.207 8.111 8.027 7.954 7.892 7.838 7.789 7.743 7.695 7.642 7.434 7.377 7.311 7.233 7.142 7.035 6.910 6.766 6.601 6.416 6.211 5.991 5.759 5.519 5.274 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.929 8.737 8.576 8.436 8.312 8.203 8.106 8.022 7.949 7.886 7.831 7.781 7.734 7.685 7.631 7.449 7.399 7.341 7.275 7.199 7.110 7.008 6.890 6.757 6.606 6.439 6.257 6.062 5.855 5.641 5.421 99999.999 99999.999 99999.999 99999.999 99999.999 8.927 8.734 8.573 8.432 8.308 8.198 8.102 8.017 7.943 7.879 7.824 7.774 7.727 7.678 7.623 7.459 7.415 7.364 7.307 7.241 7.166 7.081 6.983 6.873 6.749 6.611 6.459 6.295 6.119 5.934 5.741 5.541 5.337 99999.999 99999.999 99999.999 8.924 8.731 8.569 8.428 8.304 8.194 8.097 8.012 7.938 7.873 7.817 7.767 7.719 7.670 7.616 7.467 7.427 7.382 7.331 7.274 7.209 7.136 7.054 6.961 6.857 6.741 6.614 6.475 6.326 6.167 5.999 5.824 5.643 5.455 99999.999 99999.999 8.922 8.728 8.566 8.424 8.300 8.190 8.093 8.007 7.932 7.868 7.811 7.760 7.712 7.664 7.611 7.472 7.435 7.395 7.350 7.299 7.243 7.179 7.108 7.029 6.940 6.842 6.735 6.617 6.489 6.353 6.207 6.055 5.895 5.729 5.557 5.380 8.920 8.725 8.562 8.421 8.296 8.186 8.088 8.002 7.927 7.862 7.805 7.754 7.706 7.658 7.606 7.475 7.441 7.404 7.364 7.319 7.269 7.213 7.151 7.082 7.006 6.922 6.829 6.728 6.619 6.501 6.376 6.242 6.102 5.956 5.803 5.645 8.900 8.696 8.530 8.387 8.261 8.149 8.048 7.959 7.880 7.810 7.748 7.693 7.642 7.595 7.549 7.454 7.433 7.412 7.390 7.368 7.344 7.320 7.294 7.267 7.239 7.209 7.177 7.144 7.110 7.073 7.034 6.993 6.950 6.905 6.858 6.808 8.885 8.672 8.502 8.357 8.230 8.116 8.014 7.922 7.840 7.766 7.700 7.640 7.587 7.537 7.490 7.402 7.385 7.367 7.350 7.332 7.315 7.297 7.279 7.261 7.243 7.225 7.206 7.187 7.169 7.149 7.130 7.110 7.090 7.070 7.049 7.028 8.874 8.651 8.478 8.331 8.202 8.087 7.983 7.889 7.805 7.728 7.658 7.595 7.538 7.485 7.437 7.347 7.330 7.313 7.297 7.280 7.264 7.248 7.233 7.217 7.202 7.187 7.172 7.157 7.143 7.129 7.115 7.101 7.087 7.074 7.061 7.048 8.865 8.632 8.455 8.307 8.176 8.060 7.955 7.860 7.773 7.694 7.622 7.556 7.495 7.440 7.388 7.295 7.277 7.260 7.244 7.227 7.211 7.195 7.180 7.165 7.150 7.136 7.122 7.108 7.095 7.082 7.069 7.057 7.046 7.034 7.023 7.013 8.859 8.616 8.435 8.284 8.153 8.036 7.930 7.833 7.745 7.664 7.589 7.521 7.457 7.399 7.345 7.247 7.229 7.211 7.194 7.177 7.160 7.144 7.128 7.113 7.098 7.083 7.069 7.055 7.042 7.029 7.017 7.005 6.993 6.982 6.972 6.961 8.854 8.601 8.417 8.264 8.131 8.013 7.906 7.809 7.719 7.637 7.560 7.489 7.424 7.363 7.306 7.203 7.184 7.166 7.148 7.130 7.113 7.096 7.080 7.064 7.048 7.033 7.018 7.004 6.990 6.977 6.964 6.952 6.940 6.928 6.917 6.907 8.850 8.587 8.399 8.245 8.111 7.992 7.885 7.786 7.696 7.612 7.534 7.461 7.393 7.330 7.271 7.164 7.144 7.125 7.106 7.087 7.069 7.052 7.035 7.018 7.002 6.986 6.971 6.956 6.941 6.927 6.914 6.901 6.888 6.876 6.864 6.853 99999.999 8.574 8.383 8.227 8.092 7.972 7.864 7.765 7.673 7.588 7.509 7.435 7.365 7.300 7.239 7.128 7.107 7.087 7.068 7.048 7.030 7.011 6.994 6.976 6.959 6.943 6.927 6.911 6.896 6.881 6.867 6.853 6.840 6.827 6.815 6.803 Fe+3 Fe(+3) P-T:All Charge = 3. Radius(Å) = 3.46 Alk. = 0.000 Ref: Shock07 4 1.000 1 1.000 11 0.250 31 -0.500 2 -10.034 -8.490 -7.161 -6.008 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -10.034 -8.490 -7.161 -6.008 -4.994 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -10.034 -8.490 -7.162 -6.008 -4.995 -4.095 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -10.034 -8.491 -7.162 -6.008 -4.995 -4.096 -3.287 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -10.035 -8.492 -7.163 -6.009 -4.996 -4.097 -3.288 -2.555 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -10.037 -8.493 -7.165 -6.011 -4.998 -4.098 -3.290 -2.557 -1.884 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -10.039 -8.496 -7.167 -6.013 -5.000 -4.101 -3.293 -2.559 -1.887 -1.264 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -10.043 -8.499 -7.171 -6.017 -5.004 -4.104 -3.296 -2.563 -1.891 -1.268 -0.682 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -10.047 -8.504 -7.175 -6.021 -5.008 -4.109 -3.301 -2.569 -1.897 -1.275 -0.690 -0.131 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -10.053 -8.510 -7.181 -6.028 -5.015 -4.115 -3.308 -2.576 -1.905 -1.283 -0.700 -0.144 0.390 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -10.061 -8.518 -7.190 -6.036 -5.023 -4.124 -3.317 -2.585 -1.915 -1.295 -0.713 -0.160 0.371 0.867 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -10.071 -8.529 -7.200 -6.046 -5.033 -4.134 -3.328 -2.597 -1.927 -1.309 -0.730 -0.180 0.347 0.849 1.251 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -10.079 -8.537 -7.208 -6.054 -5.041 -4.142 -3.336 -2.605 -1.937 -1.319 -0.742 -0.196 0.327 0.829 1.301 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -10.090 -8.548 -7.219 -6.065 -5.052 -4.154 -3.348 -2.618 -1.951 -1.335 -0.760 -0.217 0.300 0.797 1.297 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -10.101 -8.559 -7.230 -6.076 -5.063 -4.165 -3.360 -2.630 -1.964 -1.349 -0.777 -0.238 0.273 0.764 1.264 -0.790 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -10.112 -8.571 -7.241 -6.087 -5.074 -4.176 -3.371 -2.643 -1.977 -1.364 -0.793 -0.258 0.247 0.731 1.221 0.829 0.194 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -10.122 -8.582 -7.252 -6.098 -5.085 -4.187 -3.382 -2.654 -1.990 -1.378 -0.809 -0.278 0.223 0.698 1.175 1.206 1.023 0.643 0.045 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -10.133 -8.593 -7.263 -6.109 -5.096 -4.198 -3.394 -2.666 -2.002 -1.391 -0.825 -0.296 0.199 0.668 1.131 1.371 1.327 1.195 0.944 0.571 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -10.143 -8.603 -7.274 -6.119 -5.106 -4.209 -3.405 -2.678 -2.015 -1.405 -0.840 -0.314 0.177 0.639 1.089 1.460 1.479 1.449 1.353 1.180 0.931 0.636 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -10.154 -8.614 -7.285 -6.130 -5.117 -4.219 -3.415 -2.689 -2.027 -1.418 -0.855 -0.331 0.157 0.613 1.050 1.513 1.566 1.588 1.570 1.502 1.381 1.209 1.002 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -10.164 -8.625 -7.295 -6.140 -5.127 -4.230 -3.426 -2.700 -2.039 -1.431 -0.869 -0.348 0.137 0.588 1.016 1.545 1.620 1.672 1.697 1.689 1.644 1.559 1.438 1.290 1.130 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -10.174 -8.635 -7.306 -6.151 -5.137 -4.240 -3.437 -2.711 -2.050 -1.443 -0.883 -0.363 0.119 0.566 0.985 1.565 1.654 1.726 1.778 1.806 1.808 1.780 1.722 1.637 1.530 1.411 1.288 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -10.184 -8.646 -7.316 -6.161 -5.148 -4.250 -3.447 -2.722 -2.062 -1.456 -0.896 -0.378 0.102 0.546 0.959 1.576 1.675 1.760 1.830 1.883 1.915 1.925 1.911 1.873 1.814 1.737 1.649 1.552 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -10.194 -8.656 -7.326 -6.171 -5.158 -4.260 -3.457 -2.733 -2.073 -1.468 -0.909 -0.393 0.086 0.528 0.936 1.581 1.688 1.783 1.865 1.934 1.987 2.022 2.039 2.036 2.015 1.975 1.921 1.855 1.781 1.700 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -10.204 -8.666 -7.336 -6.181 -5.167 -4.270 -3.468 -2.743 -2.084 -1.480 -0.922 -0.407 0.070 0.511 0.916 1.583 1.694 1.797 1.889 1.969 2.037 2.090 2.129 2.152 2.158 2.149 2.124 2.087 2.039 1.981 1.917 99999.999 99999.999 99999.999 99999.999 99999.999 -10.214 -8.676 -7.346 -6.191 -5.177 -4.280 -3.478 -2.754 -2.095 -1.491 -0.935 -0.420 0.056 0.496 0.899 1.581 1.697 1.805 1.904 1.993 2.071 2.138 2.193 2.234 2.262 2.276 2.276 2.264 2.240 2.205 2.162 2.110 2.051 99999.999 99999.999 99999.999 -10.224 -8.686 -7.356 -6.201 -5.187 -4.290 -3.488 -2.764 -2.106 -1.503 -0.947 -0.433 0.042 0.481 0.885 1.577 1.696 1.808 1.912 2.008 2.095 2.172 2.239 2.294 2.338 2.370 2.390 2.398 2.395 2.382 2.358 2.326 2.286 2.237 99999.999 99999.999 -10.233 -8.696 -7.366 -6.210 -5.197 -4.299 -3.497 -2.774 -2.116 -1.514 -0.959 -0.446 0.029 0.468 0.871 1.571 1.693 1.809 1.917 2.018 2.111 2.196 2.272 2.338 2.394 2.440 2.476 2.501 2.515 2.520 2.515 2.501 2.478 2.447 2.408 2.361 -10.243 -8.706 -7.376 -6.220 -5.206 -4.309 -3.507 -2.784 -2.127 -1.525 -0.971 -0.458 0.016 0.455 0.859 1.564 1.688 1.806 1.918 2.023 2.121 2.212 2.295 2.370 2.436 2.493 2.541 2.579 2.609 2.628 2.639 2.641 2.634 2.620 2.597 2.567 -10.335 -8.801 -7.470 -6.312 -5.297 -4.399 -3.599 -2.878 -2.225 -1.628 -1.079 -0.572 -0.103 0.333 0.738 1.463 1.595 1.723 1.848 1.969 2.086 2.200 2.310 2.416 2.518 2.617 2.713 2.804 2.892 2.977 3.057 3.134 3.207 3.276 3.341 3.403 -10.420 -8.890 -7.557 -6.398 -5.381 -4.483 -3.682 -2.963 -2.312 -1.718 -1.174 -0.672 -0.207 0.224 0.626 1.350 1.483 1.613 1.740 1.863 1.983 2.101 2.215 2.327 2.436 2.542 2.646 2.747 2.846 2.943 3.037 3.129 3.219 3.307 3.393 3.477 -10.501 -8.974 -7.640 -6.479 -5.460 -4.561 -3.760 -3.041 -2.391 -1.800 -1.259 -0.761 -0.300 0.127 0.525 1.244 1.376 1.506 1.632 1.755 1.876 1.993 2.108 2.220 2.330 2.437 2.543 2.646 2.747 2.846 2.943 3.039 3.132 3.225 3.315 3.404 -10.578 -9.054 -7.719 -6.555 -5.536 -4.635 -3.833 -3.114 -2.465 -1.875 -1.337 -0.841 -0.384 0.040 0.434 1.146 1.278 1.406 1.532 1.654 1.773 1.890 2.004 2.116 2.225 2.332 2.437 2.540 2.641 2.740 2.837 2.933 3.027 3.119 3.210 3.300 -10.652 -9.131 -7.795 -6.629 -5.607 -4.705 -3.902 -3.183 -2.534 -1.945 -1.408 -0.915 -0.461 -0.040 0.351 1.058 1.188 1.315 1.440 1.561 1.679 1.795 1.908 2.019 2.127 2.233 2.337 2.439 2.539 2.637 2.733 2.828 2.921 3.013 3.103 3.192 -10.723 -9.205 -7.867 -6.700 -5.676 -4.772 -3.968 -3.248 -2.599 -2.011 -1.475 -0.984 -0.531 -0.113 0.276 0.976 1.106 1.232 1.355 1.475 1.592 1.707 1.819 1.929 2.036 2.141 2.244 2.345 2.444 2.541 2.636 2.730 2.822 2.913 3.002 3.090 -10.793 -9.278 -7.938 -6.769 -5.743 -4.837 -4.031 -3.311 -2.662 -2.074 -1.538 -1.048 -0.597 -0.181 0.206 0.901 1.030 1.155 1.277 1.396 1.513 1.626 1.737 1.846 1.952 2.056 2.158 2.258 2.356 2.452 2.546 2.639 2.730 2.820 2.908 2.995 99999.999 -9.349 -8.007 -6.835 -5.807 -4.900 -4.093 -3.371 -2.721 -2.133 -1.598 -1.109 -0.659 -0.244 0.140 0.832 0.960 1.084 1.205 1.323 1.439 1.552 1.662 1.770 1.875 1.978 2.079 2.178 2.275 2.370 2.464 2.555 2.645 2.734 2.821 2.907 FeCl+ FeCl(+) P-T:All Charge = 1. Radius(Å) = 2.31 Alk. = 0.000 Ref: Shock07 2 1.000 11 1.000 3 0.152 0.161 0.083 -0.045 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.152 0.161 0.083 -0.045 -0.206 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.152 0.161 0.083 -0.045 -0.206 -0.394 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.153 0.161 0.083 -0.044 -0.206 -0.393 -0.605 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.153 0.161 0.083 -0.044 -0.205 -0.393 -0.604 -0.837 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.154 0.162 0.084 -0.043 -0.204 -0.392 -0.602 -0.836 -1.092 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.155 0.163 0.085 -0.042 -0.203 -0.390 -0.600 -0.833 -1.089 -1.372 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.157 0.165 0.087 -0.040 -0.201 -0.388 -0.597 -0.829 -1.084 -1.366 -1.683 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.159 0.167 0.089 -0.038 -0.198 -0.384 -0.594 -0.824 -1.078 -1.357 -1.672 -2.036 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.162 0.169 0.092 -0.035 -0.194 -0.380 -0.588 -0.818 -1.069 -1.346 -1.657 -2.014 -2.442 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.166 0.173 0.095 -0.031 -0.190 -0.375 -0.582 -0.810 -1.059 -1.332 -1.638 -1.986 -2.399 -2.916 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.170 0.177 0.099 -0.026 -0.184 -0.368 -0.573 -0.799 -1.045 -1.315 -1.614 -1.952 -2.347 -2.833 -3.522 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.174 0.180 0.103 -0.022 -0.180 -0.363 -0.567 -0.791 -1.035 -1.302 -1.596 -1.927 -2.309 -2.773 -3.419 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.178 0.184 0.107 -0.017 -0.174 -0.355 -0.558 -0.780 -1.021 -1.284 -1.572 -1.893 -2.258 -2.694 -3.283 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.183 0.188 0.112 -0.012 -0.168 -0.348 -0.549 -0.769 -1.008 -1.267 -1.549 -1.860 -2.211 -2.621 -3.160 -3.716 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.187 0.192 0.116 -0.008 -0.163 -0.342 -0.541 -0.759 -0.995 -1.250 -1.527 -1.830 -2.167 -2.555 -3.050 -3.579 -3.796 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.191 0.196 0.120 -0.003 -0.157 -0.335 -0.533 -0.749 -0.983 -1.234 -1.506 -1.801 -2.127 -2.495 -2.951 -3.504 -3.682 -3.896 -4.223 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.194 0.199 0.124 0.001 -0.152 -0.329 -0.525 -0.739 -0.970 -1.219 -1.486 -1.775 -2.089 -2.440 -2.862 -3.433 -3.600 -3.781 -3.992 -4.271 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.197 0.203 0.127 0.006 -0.147 -0.323 -0.518 -0.730 -0.959 -1.204 -1.467 -1.749 -2.054 -2.389 -2.782 -3.367 -3.526 -3.694 -3.877 -4.084 -4.337 -4.659 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.200 0.206 0.131 0.010 -0.142 -0.317 -0.510 -0.721 -0.947 -1.190 -1.449 -1.725 -2.021 -2.343 -2.710 -3.307 -3.460 -3.619 -3.787 -3.969 -4.172 -4.408 -4.688 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.203 0.209 0.134 0.014 -0.137 -0.311 -0.503 -0.712 -0.937 -1.176 -1.431 -1.703 -1.991 -2.301 -2.647 -3.252 -3.398 -3.551 -3.710 -3.878 -4.059 -4.257 -4.479 -4.731 -5.018 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.206 0.212 0.137 0.018 -0.133 -0.305 -0.496 -0.704 -0.926 -1.163 -1.415 -1.681 -1.963 -2.263 -2.591 -3.200 -3.342 -3.488 -3.641 -3.800 -3.967 -4.145 -4.338 -4.548 -4.780 -5.034 -5.309 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.208 0.214 0.140 0.021 -0.128 -0.300 -0.490 -0.695 -0.916 -1.150 -1.399 -1.661 -1.937 -2.228 -2.541 -3.151 -3.289 -3.431 -3.577 -3.729 -3.887 -4.053 -4.229 -4.415 -4.615 -4.830 -5.060 -5.303 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.210 0.217 0.143 0.025 -0.124 -0.295 -0.483 -0.687 -0.906 -1.138 -1.383 -1.642 -1.912 -2.196 -2.498 -3.106 -3.240 -3.377 -3.519 -3.665 -3.816 -3.973 -4.137 -4.309 -4.490 -4.680 -4.881 -5.092 -5.311 -5.535 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.212 0.219 0.146 0.028 -0.120 -0.290 -0.477 -0.680 -0.896 -1.126 -1.369 -1.623 -1.890 -2.168 -2.459 -3.063 -3.193 -3.327 -3.464 -3.605 -3.751 -3.901 -4.056 -4.218 -4.386 -4.561 -4.743 -4.932 -5.127 -5.326 -5.528 99999.999 99999.999 99999.999 99999.999 99999.999 0.213 0.221 0.149 0.031 -0.116 -0.285 -0.471 -0.672 -0.887 -1.115 -1.355 -1.606 -1.868 -2.141 -2.425 -3.022 -3.149 -3.280 -3.413 -3.550 -3.690 -3.835 -3.984 -4.138 -4.296 -4.460 -4.629 -4.803 -4.981 -5.163 -5.347 -5.531 -5.713 99999.999 99999.999 99999.999 0.215 0.223 0.151 0.034 -0.112 -0.280 -0.465 -0.665 -0.878 -1.103 -1.341 -1.589 -1.848 -2.116 -2.395 -2.983 -3.108 -3.235 -3.365 -3.498 -3.634 -3.774 -3.918 -4.065 -4.216 -4.372 -4.531 -4.694 -4.861 -5.030 -5.200 -5.371 -5.540 -5.707 99999.999 99999.999 0.216 0.225 0.153 0.037 -0.108 -0.275 -0.459 -0.658 -0.869 -1.093 -1.328 -1.573 -1.829 -2.094 -2.367 -2.946 -3.068 -3.193 -3.320 -3.449 -3.582 -3.717 -3.856 -3.998 -4.144 -4.292 -4.444 -4.599 -4.757 -4.916 -5.077 -5.238 -5.398 -5.555 -5.708 -5.856 0.217 0.226 0.156 0.040 -0.105 -0.271 -0.454 -0.651 -0.860 -1.082 -1.315 -1.558 -1.811 -2.072 -2.342 -2.911 -3.031 -3.152 -3.276 -3.403 -3.532 -3.664 -3.799 -3.936 -4.077 -4.220 -4.366 -4.515 -4.665 -4.817 -4.970 -5.123 -5.276 -5.426 -5.573 -5.716 0.217 0.236 0.172 0.063 -0.075 -0.233 -0.406 -0.591 -0.786 -0.991 -1.205 -1.426 -1.655 -1.889 -2.128 -2.625 -2.727 -2.830 -2.935 -3.040 -3.147 -3.255 -3.364 -3.475 -3.587 -3.700 -3.814 -3.930 -4.046 -4.163 -4.281 -4.400 -4.518 -4.637 -4.756 -4.874 0.202 0.233 0.178 0.076 -0.055 -0.205 -0.369 -0.545 -0.729 -0.921 -1.120 -1.325 -1.535 -1.749 -1.968 -2.415 -2.506 -2.598 -2.691 -2.784 -2.878 -2.973 -3.068 -3.164 -3.261 -3.358 -3.457 -3.556 -3.656 -3.756 -3.858 -3.959 -4.062 -4.165 -4.268 -4.372 0.174 0.222 0.176 0.082 -0.042 -0.185 -0.342 -0.509 -0.684 -0.866 -1.052 -1.244 -1.439 -1.639 -1.840 -2.252 -2.335 -2.419 -2.503 -2.587 -2.672 -2.758 -2.844 -2.930 -3.017 -3.104 -3.192 -3.280 -3.369 -3.459 -3.549 -3.639 -3.730 -3.822 -3.914 -4.006 0.137 0.203 0.168 0.082 -0.035 -0.172 -0.322 -0.482 -0.649 -0.821 -0.998 -1.178 -1.362 -1.549 -1.737 -2.119 -2.197 -2.274 -2.352 -2.430 -2.508 -2.586 -2.665 -2.744 -2.824 -2.904 -2.984 -3.064 -3.145 -3.227 -3.308 -3.391 -3.473 -3.556 -3.640 -3.723 0.091 0.179 0.155 0.076 -0.034 -0.164 -0.308 -0.461 -0.621 -0.785 -0.953 -1.125 -1.299 -1.474 -1.652 -2.010 -2.082 -2.155 -2.227 -2.300 -2.373 -2.446 -2.519 -2.592 -2.666 -2.740 -2.814 -2.889 -2.964 -3.039 -3.114 -3.190 -3.266 -3.342 -3.419 -3.496 0.040 0.149 0.136 0.067 -0.036 -0.160 -0.298 -0.445 -0.598 -0.756 -0.917 -1.080 -1.246 -1.412 -1.580 -1.918 -1.986 -2.054 -2.123 -2.191 -2.259 -2.328 -2.397 -2.465 -2.534 -2.604 -2.673 -2.743 -2.813 -2.883 -2.953 -3.024 -3.095 -3.166 -3.237 -3.309 -0.017 0.115 0.115 0.053 -0.043 -0.160 -0.292 -0.433 -0.581 -0.733 -0.887 -1.044 -1.201 -1.360 -1.520 -1.841 -1.905 -1.969 -2.034 -2.099 -2.163 -2.228 -2.293 -2.358 -2.423 -2.488 -2.554 -2.619 -2.685 -2.751 -2.817 -2.884 -2.951 -3.018 -3.085 -3.153 99999.999 0.078 0.090 0.037 -0.052 -0.164 -0.290 -0.426 -0.568 -0.714 -0.863 -1.013 -1.164 -1.316 -1.468 -1.774 -1.835 -1.897 -1.958 -2.019 -2.081 -2.142 -2.204 -2.266 -2.328 -2.390 -2.452 -2.514 -2.576 -2.639 -2.702 -2.765 -2.828 -2.892 -2.956 -3.020 FeCl2,aq FeCl2(0) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 2 1.000 11 2.000 3 9.649 8.172 6.781 5.490 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.649 8.172 6.781 5.490 4.285 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.649 8.172 6.782 5.490 4.285 3.150 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.650 8.173 6.782 5.491 4.286 3.151 2.069 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.651 8.174 6.784 5.492 4.287 3.152 2.071 1.027 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.653 8.175 6.785 5.494 4.289 3.155 2.074 1.031 0.011 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.656 8.178 6.788 5.497 4.292 3.158 2.078 1.037 0.018 -0.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.660 8.182 6.792 5.501 4.297 3.164 2.085 1.044 0.027 -0.986 -2.022 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.666 8.187 6.797 5.507 4.303 3.171 2.094 1.055 0.041 -0.968 -1.998 -3.087 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.673 8.194 6.804 5.514 4.312 3.181 2.105 1.069 0.058 -0.945 -1.967 -3.041 -4.222 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.683 8.202 6.813 5.523 4.322 3.193 2.120 1.087 0.081 -0.916 -1.927 -2.984 -4.134 -5.468 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.694 8.213 6.824 5.535 4.336 3.209 2.138 1.110 0.109 -0.880 -1.878 -2.914 -4.028 -5.297 -6.960 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.703 8.221 6.832 5.544 4.346 3.220 2.153 1.127 0.131 -0.853 -1.842 -2.863 -3.951 -5.175 -6.743 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.715 8.232 6.844 5.557 4.360 3.237 2.172 1.151 0.160 -0.815 -1.792 -2.792 -3.848 -5.013 -6.463 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.726 8.243 6.855 5.569 4.374 3.253 2.191 1.175 0.189 -0.778 -1.744 -2.726 -3.751 -4.866 -6.213 -8.028 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.737 8.253 6.865 5.581 4.387 3.269 2.210 1.197 0.217 -0.743 -1.698 -2.664 -3.662 -4.732 -5.989 -7.607 -8.195 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.747 8.263 6.876 5.592 4.400 3.284 2.228 1.219 0.244 -0.710 -1.655 -2.605 -3.579 -4.609 -5.788 -7.418 -7.888 -8.445 -9.249 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.757 8.273 6.886 5.603 4.413 3.298 2.246 1.240 0.270 -0.678 -1.613 -2.549 -3.502 -4.496 -5.607 -7.256 -7.691 -8.159 -8.697 -9.379 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.766 8.282 6.896 5.614 4.425 3.313 2.263 1.261 0.295 -0.646 -1.573 -2.497 -3.430 -4.394 -5.446 -7.112 -7.525 -7.958 -8.423 -8.943 -9.559 -10.318 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.774 8.291 6.905 5.625 4.437 3.327 2.279 1.281 0.319 -0.616 -1.535 -2.448 -3.364 -4.300 -5.301 -6.982 -7.379 -7.789 -8.219 -8.678 -9.182 -9.753 -10.417 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.782 8.299 6.914 5.635 4.448 3.340 2.295 1.300 0.342 -0.587 -1.499 -2.401 -3.301 -4.214 -5.173 -6.863 -7.247 -7.640 -8.047 -8.473 -8.924 -9.412 -9.949 -10.548 -11.215 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.790 8.307 6.923 5.644 4.460 3.353 2.311 1.319 0.365 -0.559 -1.464 -2.356 -3.244 -4.136 -5.059 -6.754 -7.126 -7.506 -7.897 -8.300 -8.720 -9.163 -9.634 -10.142 -10.692 -11.287 -11.924 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.797 8.315 6.931 5.654 4.470 3.366 2.326 1.337 0.387 -0.532 -1.431 -2.314 -3.190 -4.065 -4.958 -6.652 -7.015 -7.384 -7.760 -8.147 -8.546 -8.960 -9.392 -9.848 -10.330 -10.842 -11.382 -11.949 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.803 8.322 6.939 5.663 4.481 3.378 2.341 1.355 0.409 -0.506 -1.398 -2.274 -3.139 -4.000 -4.869 -6.557 -6.911 -7.270 -7.636 -8.009 -8.392 -8.785 -9.192 -9.614 -10.053 -10.513 -10.992 -11.489 -12.003 -12.525 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.810 8.329 6.947 5.672 4.491 3.391 2.355 1.372 0.430 -0.481 -1.367 -2.236 -3.092 -3.941 -4.790 -6.467 -6.814 -7.165 -7.521 -7.883 -8.252 -8.630 -9.018 -9.416 -9.827 -10.251 -10.689 -11.140 -11.602 -12.073 -12.547 99999.999 99999.999 99999.999 99999.999 99999.999 9.815 8.335 6.955 5.681 4.501 3.402 2.369 1.389 0.450 -0.456 -1.338 -2.200 -3.048 -3.886 -4.721 -6.382 -6.722 -7.066 -7.413 -7.766 -8.124 -8.489 -8.862 -9.243 -9.633 -10.032 -10.441 -10.860 -11.286 -11.718 -12.154 -12.588 -13.017 99999.999 99999.999 99999.999 9.821 8.342 6.962 5.689 4.511 3.414 2.383 1.405 0.470 -0.432 -1.309 -2.165 -3.006 -3.835 -4.658 -6.302 -6.636 -6.972 -7.313 -7.657 -8.006 -8.360 -8.721 -9.087 -9.461 -9.842 -10.230 -10.624 -11.024 -11.429 -11.835 -12.241 -12.643 -13.037 99999.999 99999.999 9.825 8.348 6.969 5.697 4.521 3.425 2.396 1.421 0.489 -0.409 -1.281 -2.132 -2.966 -3.788 -4.601 -6.225 -6.553 -6.884 -7.218 -7.554 -7.895 -8.240 -8.590 -8.945 -9.306 -9.672 -10.043 -10.420 -10.800 -11.184 -11.568 -11.952 -12.333 -12.708 -13.073 -13.427 9.830 8.353 6.975 5.705 4.530 3.436 2.409 1.437 0.508 -0.386 -1.254 -2.099 -2.928 -3.743 -4.548 -6.152 -6.475 -6.800 -7.128 -7.458 -7.791 -8.128 -8.469 -8.815 -9.164 -9.518 -9.876 -10.238 -10.603 -10.970 -11.338 -11.705 -12.069 -12.428 -12.779 -13.121 9.853 8.395 7.029 5.770 4.609 3.530 2.522 1.573 0.672 -0.190 -1.019 -1.822 -2.602 -3.362 -4.106 -5.560 -5.847 -6.133 -6.420 -6.706 -6.992 -7.278 -7.565 -7.852 -8.140 -8.428 -8.717 -9.007 -9.297 -9.587 -9.877 -10.167 -10.456 -10.744 -11.031 -11.315 9.845 8.412 7.062 5.817 4.668 3.603 2.611 1.680 0.801 -0.035 -0.836 -1.606 -2.349 -3.070 -3.772 -5.127 -5.391 -5.655 -5.917 -6.177 -6.437 -6.695 -6.953 -7.211 -7.467 -7.724 -7.979 -8.235 -8.490 -8.746 -9.000 -9.255 -9.509 -9.763 -10.016 -10.269 9.810 8.410 7.079 5.847 4.711 3.660 2.681 1.766 0.905 0.089 -0.687 -1.431 -2.147 -2.837 -3.506 -4.788 -5.037 -5.283 -5.528 -5.771 -6.013 -6.253 -6.491 -6.729 -6.965 -7.200 -7.435 -7.668 -7.901 -8.134 -8.365 -8.596 -8.827 -9.057 -9.287 -9.516 9.756 8.393 7.082 5.865 4.742 3.703 2.737 1.836 0.990 0.192 -0.566 -1.288 -1.980 -2.646 -3.288 -4.513 -4.749 -4.983 -5.215 -5.445 -5.673 -5.899 -6.123 -6.346 -6.568 -6.788 -7.006 -7.224 -7.441 -7.657 -7.872 -8.086 -8.299 -8.512 -8.725 -8.936 9.685 8.363 7.073 5.872 4.761 3.734 2.781 1.892 1.060 0.276 -0.465 -1.169 -1.842 -2.487 -3.107 -4.284 -4.510 -4.735 -4.956 -5.175 -5.393 -5.608 -5.821 -6.032 -6.242 -6.450 -6.657 -6.863 -7.067 -7.270 -7.472 -7.674 -7.874 -8.074 -8.273 -8.471 9.601 8.323 7.055 5.870 4.772 3.757 2.815 1.938 1.118 0.347 -0.380 -1.069 -1.725 -2.352 -2.953 -4.091 -4.309 -4.525 -4.738 -4.948 -5.157 -5.363 -5.567 -5.769 -5.970 -6.169 -6.366 -6.562 -6.756 -6.949 -7.141 -7.332 -7.523 -7.712 -7.900 -8.088 9.506 8.274 7.029 5.860 4.775 3.772 2.841 1.974 1.165 0.406 -0.309 -0.984 -1.626 -2.237 -2.823 -3.926 -4.137 -4.345 -4.551 -4.755 -4.956 -5.154 -5.351 -5.546 -5.738 -5.929 -6.119 -6.306 -6.493 -6.678 -6.862 -7.045 -7.226 -7.407 -7.587 -7.766 99999.999 8.218 6.997 5.843 4.772 3.780 2.859 2.003 1.204 0.456 -0.248 -0.912 -1.541 -2.139 -2.710 -3.784 -3.989 -4.191 -4.391 -4.588 -4.782 -4.975 -5.165 -5.353 -5.539 -5.724 -5.906 -6.087 -6.267 -6.445 -6.623 -6.799 -6.973 -7.147 -7.320 -7.493 FeCl+2 FeCl(2) P-T:All Charge = 2. Radius(Å) = 2.75 Alk. = 0.000 Ref: Shock07 6 1.125 1 -0.125 6 -0.500 2 1.000 11 1.000 3 0.125 4 7.513 7.320 7.076 6.810 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.513 7.320 7.076 6.810 6.532 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.513 7.320 7.076 6.810 6.531 6.245 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.513 7.319 7.076 6.809 6.531 6.245 5.953 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.512 7.319 7.075 6.809 6.531 6.245 5.953 5.653 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.512 7.318 7.074 6.808 6.530 6.245 5.953 5.653 5.345 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.511 7.316 7.073 6.807 6.529 6.244 5.952 5.654 5.346 5.024 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.509 7.315 7.071 6.805 6.528 6.243 5.952 5.654 5.347 5.026 4.684 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.507 7.312 7.068 6.803 6.526 6.242 5.951 5.654 5.348 5.030 4.690 4.314 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.504 7.308 7.065 6.800 6.524 6.240 5.950 5.654 5.350 5.034 4.697 4.328 3.896 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.500 7.303 7.060 6.796 6.520 6.238 5.949 5.655 5.352 5.039 4.707 4.344 3.928 3.392 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.495 7.297 7.054 6.791 6.516 6.235 5.948 5.655 5.355 5.045 4.718 4.364 3.964 3.471 2.679 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.490 7.292 7.050 6.787 6.513 6.232 5.946 5.655 5.357 5.049 4.726 4.378 3.989 3.522 2.846 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.484 7.285 7.043 6.781 6.508 6.229 5.944 5.655 5.359 5.055 4.737 4.397 4.022 3.583 3.000 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.478 7.278 7.036 6.775 6.503 6.225 5.942 5.655 5.361 5.060 4.746 4.414 4.051 3.635 3.110 -0.086 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.471 7.271 7.029 6.769 6.498 6.221 5.940 5.654 5.363 5.065 4.755 4.429 4.077 3.680 3.197 1.560 0.605 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.465 7.264 7.023 6.763 6.493 6.217 5.937 5.654 5.365 5.069 4.764 4.443 4.100 3.719 3.269 1.999 1.503 0.788 -0.247 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.458 7.256 7.016 6.757 6.488 6.213 5.935 5.653 5.366 5.073 4.771 4.456 4.121 3.754 3.331 2.236 1.882 1.432 0.843 0.071 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.451 7.249 7.009 6.750 6.483 6.209 5.932 5.652 5.367 5.077 4.779 4.468 4.140 3.785 3.383 2.395 2.109 1.769 1.356 0.846 0.220 -0.522 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.445 7.242 7.002 6.744 6.477 6.205 5.930 5.651 5.368 5.080 4.785 4.479 4.158 3.813 3.430 2.514 2.268 1.987 1.661 1.278 0.824 0.291 -0.321 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.437 7.234 6.995 6.738 6.472 6.201 5.927 5.650 5.369 5.083 4.791 4.490 4.174 3.839 3.470 2.609 2.388 2.144 1.870 1.558 1.200 0.789 0.321 -0.203 -0.772 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.430 7.227 6.988 6.732 6.467 6.197 5.924 5.648 5.369 5.086 4.797 4.499 4.189 3.861 3.506 2.687 2.486 2.266 2.025 1.758 1.459 1.122 0.746 0.326 -0.133 -0.626 -1.143 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.423 7.219 6.980 6.725 6.461 6.193 5.921 5.647 5.369 5.088 4.802 4.508 4.203 3.882 3.538 2.753 2.566 2.365 2.148 1.911 1.650 1.363 1.047 0.698 0.317 -0.093 -0.529 -0.983 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.416 7.211 6.973 6.719 6.456 6.188 5.918 5.645 5.370 5.090 4.806 4.516 4.215 3.901 3.567 2.811 2.635 2.448 2.249 2.033 1.801 1.548 1.272 0.973 0.648 0.299 -0.073 -0.464 -0.868 -1.282 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.408 7.203 6.966 6.712 6.451 6.184 5.915 5.643 5.369 5.092 4.811 4.523 4.227 3.918 3.592 2.862 2.695 2.519 2.333 2.135 1.923 1.695 1.449 1.185 0.901 0.597 0.274 -0.066 -0.421 -0.786 -1.158 99999.999 99999.999 99999.999 99999.999 99999.999 7.401 7.196 6.959 6.706 6.445 6.180 5.912 5.641 5.369 5.094 4.815 4.530 4.237 3.934 3.615 2.907 2.748 2.581 2.406 2.221 2.024 1.816 1.593 1.355 1.101 0.832 0.546 0.245 -0.069 -0.393 -0.726 -1.063 -1.403 99999.999 99999.999 99999.999 7.393 7.188 6.951 6.699 6.439 6.175 5.908 5.640 5.369 5.095 4.819 4.536 4.247 3.949 3.636 2.948 2.795 2.636 2.470 2.295 2.112 1.918 1.712 1.495 1.265 1.021 0.764 0.495 0.214 -0.078 -0.377 -0.682 -0.991 -1.301 99999.999 99999.999 7.385 7.180 6.944 6.693 6.434 6.171 5.905 5.638 5.368 5.097 4.822 4.542 4.257 3.962 3.655 2.985 2.838 2.685 2.527 2.361 2.187 2.005 1.814 1.613 1.401 1.178 0.944 0.700 0.445 0.181 -0.091 -0.369 -0.651 -0.936 -1.221 -1.505 7.377 7.172 6.937 6.686 6.428 6.166 5.902 5.635 5.368 5.098 4.825 4.548 4.265 3.975 3.673 3.019 2.877 2.730 2.577 2.419 2.254 2.082 1.902 1.714 1.517 1.311 1.095 0.871 0.637 0.395 0.147 -0.108 -0.368 -0.630 -0.894 -1.158 7.293 7.090 6.861 6.619 6.370 6.118 5.864 5.610 5.355 5.100 4.845 4.588 4.329 4.067 3.801 3.252 3.138 3.022 2.905 2.786 2.666 2.543 2.418 2.290 2.161 2.029 1.894 1.757 1.618 1.476 1.332 1.186 1.038 0.888 0.736 0.583 7.201 7.003 6.782 6.549 6.309 6.066 5.821 5.577 5.334 5.091 4.849 4.607 4.365 4.122 3.879 3.385 3.285 3.184 3.083 2.981 2.878 2.775 2.670 2.565 2.459 2.352 2.244 2.135 2.025 1.914 1.803 1.690 1.577 1.463 1.348 1.233 7.103 6.912 6.700 6.476 6.245 6.011 5.775 5.540 5.306 5.074 4.843 4.613 4.384 4.156 3.928 3.472 3.381 3.289 3.197 3.105 3.013 2.920 2.827 2.734 2.640 2.546 2.452 2.357 2.262 2.167 2.071 1.975 1.878 1.782 1.685 1.588 6.999 6.819 6.616 6.401 6.179 5.953 5.726 5.500 5.274 5.051 4.829 4.609 4.391 4.174 3.959 3.531 3.446 3.360 3.275 3.190 3.105 3.019 2.934 2.849 2.763 2.678 2.592 2.506 2.420 2.334 2.248 2.162 2.076 1.989 1.903 1.816 6.892 6.722 6.531 6.325 6.111 5.894 5.675 5.456 5.239 5.023 4.810 4.599 4.389 4.182 3.977 3.572 3.491 3.411 3.330 3.250 3.170 3.091 3.011 2.931 2.852 2.772 2.692 2.613 2.533 2.454 2.374 2.295 2.216 2.136 2.057 1.977 6.781 6.624 6.443 6.247 6.042 5.833 5.621 5.410 5.200 4.992 4.786 4.583 4.382 4.183 3.986 3.599 3.522 3.446 3.370 3.294 3.218 3.143 3.067 2.992 2.917 2.842 2.767 2.692 2.617 2.543 2.468 2.394 2.319 2.245 2.171 2.096 6.667 6.524 6.354 6.167 5.971 5.770 5.566 5.362 5.159 4.958 4.759 4.562 4.368 4.177 3.988 3.617 3.543 3.470 3.397 3.325 3.252 3.180 3.108 3.037 2.965 2.894 2.823 2.752 2.681 2.610 2.539 2.469 2.398 2.328 2.257 2.187 99999.999 6.423 6.263 6.086 5.899 5.705 5.509 5.312 5.116 4.921 4.729 4.539 4.351 4.166 3.984 3.626 3.556 3.486 3.416 3.346 3.277 3.208 3.139 3.070 3.001 2.933 2.865 2.797 2.729 2.662 2.594 2.526 2.459 2.392 2.325 2.257 FeCl+2 FeCl(2) P-T:All Charge = 2. Radius(Å) = 2.75 Alk. = 0.000 Ref: Shock07 5 1.000 1 0.250 31 -0.500 2 1.000 11 1.000 3 -11.499 -9.970 -8.729 -7.704 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -11.499 -9.970 -8.729 -7.704 -6.849 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -11.499 -9.970 -8.729 -7.705 -6.850 -6.132 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -11.500 -9.971 -8.730 -7.705 -6.850 -6.132 -5.527 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -11.501 -9.972 -8.731 -7.706 -6.851 -6.133 -5.528 -5.019 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -11.503 -9.974 -8.733 -7.708 -6.853 -6.134 -5.529 -5.020 -4.594 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -11.506 -9.977 -8.735 -7.710 -6.855 -6.136 -5.531 -5.021 -4.594 -4.244 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -11.509 -9.981 -8.739 -7.714 -6.858 -6.139 -5.533 -5.022 -4.595 -4.244 -3.966 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -11.515 -9.986 -8.745 -7.719 -6.863 -6.143 -5.536 -5.025 -4.596 -4.243 -3.963 -3.760 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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-1.701 -1.669 -1.639 FeF+ FeF(1) P-T:All Charge = 1. Radius(Å) = 2.31 Alk. = 0.000 Ref: Shock07 2 1.000 11 1.000 23 -1.463 -1.427 -1.479 -1.581 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.463 -1.427 -1.479 -1.581 -1.715 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.463 -1.427 -1.479 -1.580 -1.715 -1.876 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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-1.394 -1.446 -1.543 -1.671 -1.823 -1.994 -2.184 -2.394 -2.623 -2.875 -3.156 -3.472 -3.842 -4.325 -4.715 -4.871 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.420 -1.390 -1.442 -1.538 -1.666 -1.816 -1.986 -2.174 -2.381 -2.606 -2.853 -3.125 -3.429 -3.778 -4.220 -4.667 -4.814 -4.985 -5.263 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.416 -1.386 -1.438 -1.534 -1.660 -1.809 -1.978 -2.164 -2.368 -2.590 -2.832 -3.097 -3.389 -3.719 -4.125 -4.608 -4.753 -4.906 -5.084 -5.325 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.412 -1.383 -1.434 -1.529 -1.655 -1.803 -1.970 -2.154 -2.355 -2.574 -2.812 -3.070 -3.351 -3.665 -4.040 -4.548 -4.690 -4.837 -4.995 -5.175 -5.398 -5.693 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.408 -1.379 -1.430 -1.525 -1.650 -1.796 -1.962 -2.144 -2.343 -2.559 -2.792 -3.044 -3.317 -3.616 -3.964 -4.491 -4.628 -4.771 -4.920 -5.080 -5.260 -5.470 -5.726 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.404 -1.376 -1.426 -1.521 -1.644 -1.790 -1.954 -2.135 -2.332 -2.545 -2.774 -3.020 -3.284 -3.571 -3.896 -4.437 -4.570 -4.708 -4.851 -5.001 -5.162 -5.339 -5.539 -5.770 -6.038 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.401 -1.372 -1.423 -1.517 -1.640 -1.784 -1.947 -2.126 -2.320 -2.531 -2.756 -2.997 -3.254 -3.531 -3.836 -4.385 -4.515 -4.648 -4.786 -4.930 -5.080 -5.241 -5.414 -5.605 -5.817 -6.053 -6.313 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.397 -1.369 -1.419 -1.513 -1.635 -1.778 -1.940 -2.117 -2.310 -2.517 -2.739 -2.976 -3.227 -3.494 -3.783 -4.337 -4.463 -4.592 -4.726 -4.863 -5.007 -5.157 -5.315 -5.485 -5.667 -5.864 -6.077 -6.305 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.394 -1.366 -1.416 -1.509 -1.630 -1.773 -1.933 -2.108 -2.299 -2.504 -2.723 -2.955 -3.201 -3.460 -3.737 -4.291 -4.413 -4.539 -4.668 -4.802 -4.939 -5.082 -5.231 -5.387 -5.551 -5.726 -5.910 -6.105 -6.309 -6.519 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.391 -1.363 -1.412 -1.505 -1.625 -1.767 -1.926 -2.100 -2.288 -2.491 -2.707 -2.935 -3.176 -3.429 -3.696 -4.247 -4.367 -4.489 -4.615 -4.744 -4.876 -5.014 -5.155 -5.302 -5.455 -5.615 -5.781 -5.955 -6.134 -6.319 -6.507 99999.999 99999.999 99999.999 99999.999 99999.999 -1.389 -1.360 -1.409 -1.501 -1.621 -1.762 -1.919 -2.092 -2.278 -2.478 -2.692 -2.917 -3.153 -3.401 -3.660 -4.205 -4.322 -4.441 -4.564 -4.689 -4.818 -4.950 -5.086 -5.226 -5.371 -5.520 -5.675 -5.834 -5.998 -6.165 -6.334 -6.504 -6.672 99999.999 99999.999 99999.999 -1.386 -1.358 -1.406 -1.497 -1.617 -1.756 -1.913 -2.084 -2.269 -2.466 -2.677 -2.899 -3.132 -3.375 -3.628 -4.165 -4.279 -4.396 -4.515 -4.637 -4.762 -4.890 -5.021 -5.156 -5.295 -5.437 -5.583 -5.732 -5.884 -6.039 -6.195 -6.352 -6.507 -6.659 99999.999 99999.999 -1.384 -1.355 -1.403 -1.494 -1.612 -1.751 -1.906 -2.076 -2.259 -2.455 -2.663 -2.882 -3.111 -3.350 -3.599 -4.127 -4.239 -4.353 -4.469 -4.588 -4.709 -4.834 -4.961 -5.091 -5.224 -5.361 -5.500 -5.642 -5.786 -5.932 -6.079 -6.226 -6.371 -6.515 -6.654 -6.788 -1.381 -1.353 -1.400 -1.490 -1.608 -1.746 -1.900 -2.068 -2.250 -2.443 -2.649 -2.865 -3.092 -3.327 -3.572 -4.091 -4.200 -4.311 -4.425 -4.541 -4.659 -4.780 -4.904 -5.030 -5.159 -5.291 -5.424 -5.560 -5.698 -5.837 -5.977 -6.117 -6.256 -6.392 -6.526 -6.655 -1.368 -1.334 -1.376 -1.461 -1.572 -1.701 -1.845 -2.001 -2.167 -2.343 -2.529 -2.722 -2.923 -3.130 -3.344 -3.789 -3.881 -3.974 -4.069 -4.165 -4.262 -4.360 -4.459 -4.560 -4.662 -4.766 -4.871 -4.976 -5.083 -5.191 -5.299 -5.408 -5.517 -5.626 -5.735 -5.843 -1.367 -1.324 -1.360 -1.438 -1.543 -1.665 -1.801 -1.946 -2.101 -2.263 -2.433 -2.609 -2.791 -2.978 -3.169 -3.564 -3.645 -3.727 -3.809 -3.892 -3.976 -4.061 -4.146 -4.233 -4.320 -4.408 -4.497 -4.587 -4.678 -4.769 -4.861 -4.954 -5.047 -5.141 -5.236 -5.331 -1.377 -1.321 -1.350 -1.421 -1.520 -1.635 -1.764 -1.901 -2.046 -2.198 -2.355 -2.517 -2.684 -2.854 -3.028 -3.385 -3.458 -3.531 -3.605 -3.679 -3.754 -3.830 -3.905 -3.982 -4.059 -4.137 -4.215 -4.294 -4.373 -4.454 -4.534 -4.616 -4.698 -4.781 -4.864 -4.948 -1.395 -1.324 -1.344 -1.410 -1.502 -1.611 -1.733 -1.863 -2.000 -2.142 -2.289 -2.440 -2.594 -2.752 -2.912 -3.239 -3.305 -3.372 -3.439 -3.507 -3.574 -3.643 -3.711 -3.780 -3.850 -3.919 -3.990 -4.061 -4.132 -4.204 -4.276 -4.349 -4.423 -4.497 -4.571 -4.646 -1.420 -1.332 -1.343 -1.402 -1.488 -1.591 -1.707 -1.831 -1.961 -2.095 -2.234 -2.375 -2.519 -2.665 -2.814 -3.116 -3.177 -3.239 -3.300 -3.362 -3.424 -3.487 -3.550 -3.613 -3.676 -3.740 -3.804 -3.869 -3.934 -3.999 -4.065 -4.131 -4.198 -4.265 -4.333 -4.401 -1.450 -1.344 -1.346 -1.397 -1.477 -1.575 -1.685 -1.803 -1.927 -2.055 -2.186 -2.319 -2.454 -2.591 -2.730 -3.011 -3.068 -3.125 -3.182 -3.239 -3.297 -3.355 -3.413 -3.471 -3.530 -3.589 -3.648 -3.707 -3.767 -3.828 -3.888 -3.949 -4.010 -4.072 -4.134 -4.197 -1.485 -1.359 -1.351 -1.395 -1.469 -1.562 -1.667 -1.780 -1.898 -2.020 -2.144 -2.270 -2.398 -2.527 -2.657 -2.920 -2.973 -3.027 -3.080 -3.134 -3.187 -3.241 -3.295 -3.350 -3.404 -3.459 -3.514 -3.570 -3.625 -3.681 -3.737 -3.794 -3.851 -3.908 -3.966 -4.024 99999.999 -1.377 -1.359 -1.396 -1.464 -1.552 -1.651 -1.759 -1.872 -1.989 -2.107 -2.228 -2.349 -2.471 -2.594 -2.841 -2.891 -2.941 -2.991 -3.042 -3.092 -3.143 -3.193 -3.244 -3.295 -3.347 -3.398 -3.450 -3.502 -3.555 -3.608 -3.661 -3.714 -3.768 -3.822 -3.877 FeF+2 FeF(2) P-T:All Charge = 2. Radius(Å) = 2.75 Alk. = 0.000 Ref: Shock07 6 1.125 1 -0.500 2 1.000 11 -0.125 6 0.125 4 1.000 23 3.252 2.800 2.335 1.878 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.252 2.800 2.335 1.878 1.435 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.251 2.800 2.334 1.878 1.435 1.004 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.251 2.800 2.334 1.878 1.435 1.004 0.582 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.251 2.799 2.334 1.877 1.434 1.004 0.582 0.165 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.250 2.798 2.333 1.877 1.434 1.003 0.582 0.165 -0.252 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.249 2.797 2.331 1.875 1.433 1.003 0.582 0.166 -0.250 -0.674 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.248 2.795 2.330 1.874 1.432 1.002 0.582 0.167 -0.248 -0.670 -1.111 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.246 2.792 2.327 1.872 1.430 1.001 0.582 0.168 -0.246 -0.666 -1.103 -1.574 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.243 2.789 2.324 1.869 1.428 1.000 0.582 0.169 -0.242 -0.660 -1.093 -1.557 -2.079 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.239 2.784 2.319 1.865 1.425 0.998 0.582 0.171 -0.238 -0.652 -1.080 -1.536 -2.042 -2.648 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.235 2.778 2.313 1.860 1.421 0.996 0.581 0.173 -0.233 -0.643 -1.064 -1.510 -1.999 -2.570 -3.357 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.231 2.773 2.309 1.856 1.419 0.994 0.581 0.175 -0.229 -0.636 -1.053 -1.491 -1.968 -2.516 -3.242 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.226 2.767 2.302 1.851 1.414 0.992 0.580 0.176 -0.224 -0.627 -1.037 -1.466 -1.926 -2.446 -3.107 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.220 2.760 2.296 1.845 1.410 0.989 0.580 0.178 -0.220 -0.618 -1.023 -1.442 -1.888 -2.383 -2.992 -4.291 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.214 2.753 2.289 1.839 1.406 0.986 0.579 0.180 -0.215 -0.610 -1.009 -1.421 -1.854 -2.327 -2.893 -3.822 -4.229 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.209 2.746 2.283 1.834 1.401 0.984 0.578 0.181 -0.211 -0.602 -0.997 -1.401 -1.822 -2.276 -2.805 -3.665 -3.941 -4.292 -4.795 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.203 2.739 2.276 1.828 1.397 0.981 0.577 0.182 -0.207 -0.595 -0.985 -1.382 -1.793 -2.230 -2.727 -3.558 -3.793 -4.059 -4.379 -4.787 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.197 2.732 2.270 1.823 1.392 0.978 0.576 0.183 -0.204 -0.588 -0.974 -1.364 -1.766 -2.189 -2.658 -3.474 -3.686 -3.917 -4.175 -4.473 -4.829 -5.260 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.191 2.725 2.263 1.817 1.388 0.975 0.574 0.184 -0.201 -0.582 -0.963 -1.348 -1.742 -2.151 -2.597 -3.403 -3.601 -3.811 -4.039 -4.289 -4.569 -4.890 -5.261 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.185 2.718 2.257 1.811 1.383 0.971 0.573 0.184 -0.198 -0.576 -0.953 -1.333 -1.719 -2.118 -2.543 -3.341 -3.528 -3.725 -3.934 -4.157 -4.399 -4.665 -4.960 -5.290 -5.653 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.179 2.711 2.250 1.805 1.379 0.968 0.571 0.185 -0.195 -0.570 -0.944 -1.319 -1.699 -2.087 -2.496 -3.286 -3.465 -3.652 -3.847 -4.052 -4.271 -4.505 -4.758 -5.034 -5.332 -5.654 -5.996 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.172 2.704 2.243 1.800 1.374 0.965 0.570 0.185 -0.192 -0.565 -0.936 -1.306 -1.680 -2.060 -2.455 -3.236 -3.409 -3.587 -3.772 -3.965 -4.168 -4.381 -4.608 -4.850 -5.108 -5.382 -5.673 -5.976 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.166 2.697 2.237 1.794 1.370 0.962 0.568 0.185 -0.190 -0.560 -0.928 -1.294 -1.663 -2.036 -2.419 -3.191 -3.358 -3.530 -3.707 -3.890 -4.080 -4.279 -4.488 -4.707 -4.938 -5.181 -5.436 -5.702 -5.975 -6.254 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.160 2.690 2.230 1.788 1.365 0.958 0.566 0.185 -0.188 -0.556 -0.920 -1.283 -1.647 -2.013 -2.387 -3.149 -3.312 -3.477 -3.648 -3.823 -4.004 -4.192 -4.388 -4.591 -4.803 -5.024 -5.254 -5.492 -5.737 -5.987 -6.239 99999.999 99999.999 99999.999 99999.999 99999.999 3.153 2.683 2.224 1.782 1.360 0.955 0.564 0.185 -0.186 -0.551 -0.913 -1.273 -1.632 -1.993 -2.359 -3.111 -3.269 -3.430 -3.594 -3.763 -3.937 -4.116 -4.301 -4.492 -4.690 -4.895 -5.107 -5.325 -5.549 -5.776 -6.007 -6.237 -6.465 99999.999 99999.999 99999.999 3.146 2.676 2.217 1.777 1.356 0.952 0.562 0.185 -0.184 -0.547 -0.906 -1.263 -1.618 -1.975 -2.335 -3.075 -3.229 -3.385 -3.545 -3.709 -3.876 -4.048 -4.225 -4.406 -4.593 -4.786 -4.984 -5.187 -5.394 -5.605 -5.818 -6.032 -6.244 -6.454 99999.999 99999.999 3.140 2.669 2.210 1.771 1.351 0.948 0.560 0.184 -0.183 -0.543 -0.900 -1.253 -1.606 -1.958 -2.313 -3.041 -3.191 -3.344 -3.500 -3.659 -3.821 -3.986 -4.156 -4.330 -4.508 -4.691 -4.878 -5.069 -5.264 -5.461 -5.661 -5.861 -6.061 -6.259 -6.453 -6.641 3.133 2.662 2.204 1.765 1.346 0.945 0.558 0.184 -0.181 -0.540 -0.894 -1.244 -1.593 -1.942 -2.293 -3.009 -3.156 -3.306 -3.458 -3.612 -3.770 -3.930 -4.094 -4.261 -4.432 -4.607 -4.785 -4.967 -5.151 -5.338 -5.527 -5.716 -5.906 -6.093 -6.278 -6.459 3.061 2.588 2.136 1.706 1.297 0.907 0.534 0.174 -0.174 -0.514 -0.847 -1.174 -1.496 -1.816 -2.132 -2.764 -2.891 -3.018 -3.146 -3.274 -3.403 -3.533 -3.664 -3.796 -3.928 -4.062 -4.196 -4.331 -4.468 -4.604 -4.742 -4.880 -5.018 -5.157 -5.295 -5.432 2.983 2.512 2.067 1.646 1.246 0.867 0.505 0.157 -0.178 -0.502 -0.818 -1.127 -1.430 -1.728 -2.021 -2.599 -2.714 -2.828 -2.942 -3.057 -3.171 -3.286 -3.400 -3.515 -3.630 -3.745 -3.861 -3.976 -4.092 -4.209 -4.325 -4.442 -4.559 -4.676 -4.794 -4.911 2.900 2.434 1.996 1.584 1.194 0.824 0.472 0.135 -0.188 -0.500 -0.802 -1.096 -1.383 -1.664 -1.940 -2.478 -2.584 -2.690 -2.795 -2.900 -3.004 -3.109 -3.213 -3.317 -3.421 -3.524 -3.628 -3.732 -3.836 -3.939 -4.043 -4.147 -4.251 -4.355 -4.459 -4.563 2.813 2.353 1.925 1.521 1.140 0.779 0.437 0.110 -0.204 -0.505 -0.796 -1.077 -1.351 -1.618 -1.879 -2.386 -2.486 -2.584 -2.683 -2.780 -2.877 -2.974 -3.071 -3.167 -3.263 -3.358 -3.454 -3.549 -3.644 -3.739 -3.834 -3.929 -4.023 -4.118 -4.213 -4.307 2.723 2.272 1.852 1.457 1.085 0.733 0.399 0.081 -0.224 -0.515 -0.796 -1.067 -1.330 -1.585 -1.834 -2.315 -2.409 -2.502 -2.595 -2.687 -2.778 -2.869 -2.959 -3.049 -3.139 -3.229 -3.318 -3.406 -3.495 -3.583 -3.671 -3.759 -3.847 -3.935 -4.022 -4.110 2.630 2.188 1.778 1.392 1.029 0.685 0.359 0.049 -0.247 -0.530 -0.801 -1.063 -1.316 -1.561 -1.800 -2.259 -2.348 -2.437 -2.525 -2.612 -2.699 -2.785 -2.870 -2.955 -3.040 -3.124 -3.208 -3.292 -3.375 -3.458 -3.541 -3.624 -3.706 -3.788 -3.870 -3.952 2.535 2.104 1.703 1.326 0.971 0.636 0.318 0.015 -0.273 -0.548 -0.812 -1.065 -1.309 -1.545 -1.774 -2.214 -2.300 -2.385 -2.469 -2.552 -2.635 -2.717 -2.798 -2.879 -2.960 -3.040 -3.119 -3.199 -3.278 -3.356 -3.435 -3.513 -3.591 -3.669 -3.746 -3.824 99999.999 2.020 1.627 1.259 0.913 0.585 0.275 -0.020 -0.301 -0.569 -0.825 -1.071 -1.308 -1.536 -1.757 -2.180 -2.262 -2.343 -2.424 -2.504 -2.583 -2.661 -2.739 -2.817 -2.894 -2.970 -3.046 -3.122 -3.198 -3.273 -3.347 -3.422 -3.496 -3.570 -3.644 -3.718 FeF+2 FeF(2) P-T:All Charge = 2. Radius(Å) = 2.75 Alk. = 0.000 Ref: Shock07 5 1.000 1 -0.500 2 1.000 11 0.250 31 1.000 23 -15.761 -14.490 -13.470 -12.636 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.761 -14.490 -13.470 -12.636 -11.946 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.761 -14.490 -13.471 -12.636 -11.946 -11.373 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.762 -14.491 -13.471 -12.637 -11.947 -11.374 -10.898 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.763 -14.492 -13.472 -12.638 -11.948 -11.374 -10.899 -10.507 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.764 -14.494 -13.474 -12.640 -11.949 -11.376 -10.900 -10.508 -10.190 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.767 -14.496 -13.477 -12.642 -11.951 -11.377 -10.901 -10.508 -10.190 -9.942 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.771 -14.501 -13.481 -12.646 -11.954 -11.380 -10.903 -10.509 -10.190 -9.941 -9.761 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.776 -14.506 -13.486 -12.650 -11.958 -11.383 -10.905 -10.511 -10.190 -9.939 -9.756 -9.648 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.783 -14.513 -13.493 -12.657 -11.964 -11.388 -10.909 -10.513 -10.191 -9.936 -9.750 -9.637 -9.611 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.791 -14.523 -13.502 -12.665 -11.971 -11.394 -10.913 -10.515 -10.191 -9.934 -9.743 -9.622 -9.584 -9.658 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.803 -14.536 -13.514 -12.676 -11.981 -11.402 -10.919 -10.519 -10.191 -9.931 -9.734 -9.605 -9.552 -9.599 -9.840 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.812 -14.546 -13.524 -12.685 -11.988 -11.408 -10.923 -10.522 -10.192 -9.928 -9.728 -9.592 -9.529 -9.558 -9.759 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.825 -14.560 -13.537 -12.697 -11.999 -11.416 -10.930 -10.526 -10.193 -9.926 -9.720 -9.575 -9.499 -9.505 -9.658 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.838 -14.574 -13.550 -12.709 -12.009 -11.425 -10.937 -10.530 -10.195 -9.924 -9.712 -9.560 -9.471 -9.457 -9.569 -9.626 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.852 -14.588 -13.564 -12.721 -12.020 -11.434 -10.944 -10.535 -10.197 -9.922 -9.706 -9.547 -9.447 -9.415 -9.491 -9.424 -9.542 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.865 -14.602 -13.577 -12.733 -12.030 -11.443 -10.951 -10.539 -10.199 -9.920 -9.700 -9.534 -9.424 -9.376 -9.422 -9.346 -9.405 -9.508 -9.716 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.878 -14.616 -13.590 -12.745 -12.041 -11.452 -10.957 -10.544 -10.201 -9.919 -9.695 -9.523 -9.404 -9.342 -9.360 -9.284 -9.325 -9.386 -9.481 -9.639 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.892 -14.630 -13.603 -12.757 -12.051 -11.461 -10.964 -10.549 -10.203 -9.919 -9.690 -9.513 -9.386 -9.311 -9.306 -9.231 -9.262 -9.306 -9.368 -9.457 -9.589 -9.781 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.905 -14.644 -13.617 -12.769 -12.062 -11.469 -10.972 -10.554 -10.206 -9.918 -9.686 -9.504 -9.369 -9.284 -9.259 -9.186 -9.209 -9.242 -9.287 -9.349 -9.434 -9.549 -9.704 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.919 -14.657 -13.630 -12.781 -12.073 -11.478 -10.979 -10.559 -10.208 -9.918 -9.682 -9.496 -9.355 -9.259 -9.217 -9.145 -9.162 -9.187 -9.222 -9.269 -9.331 -9.410 -9.514 -9.644 -9.805 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.932 -14.671 -13.643 -12.793 -12.083 -11.487 -10.986 -10.564 -10.211 -9.919 -9.679 -9.488 -9.342 -9.238 -9.182 -9.108 -9.120 -9.139 -9.167 -9.204 -9.251 -9.311 -9.387 -9.481 -9.594 -9.728 -9.881 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.946 -14.685 -13.656 -12.805 -12.094 -11.496 -10.993 -10.569 -10.214 -9.919 -9.677 -9.482 -9.330 -9.219 -9.151 -9.075 -9.082 -9.096 -9.118 -9.147 -9.185 -9.233 -9.292 -9.363 -9.449 -9.549 -9.663 -9.790 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.960 -14.699 -13.669 -12.817 -12.104 -11.505 -11.000 -10.575 -10.218 -9.920 -9.675 -9.476 -9.320 -9.203 -9.124 -9.044 -9.048 -9.058 -9.074 -9.097 -9.128 -9.167 -9.215 -9.272 -9.339 -9.418 -9.507 -9.606 -9.714 -9.828 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.974 -14.713 -13.682 -12.828 -12.115 -11.514 -11.008 -10.580 -10.221 -9.921 -9.673 -9.471 -9.311 -9.188 -9.102 -9.015 -9.016 -9.022 -9.034 -9.053 -9.078 -9.110 -9.149 -9.196 -9.251 -9.315 -9.387 -9.466 -9.554 -9.646 -9.743 99999.999 99999.999 99999.999 99999.999 99999.999 -15.988 -14.727 -13.695 -12.840 -12.125 -11.523 -11.015 -10.586 -10.224 -9.922 -9.671 -9.467 -9.302 -9.175 -9.083 -8.989 -8.986 -8.989 -8.998 -9.012 -9.032 -9.058 -9.091 -9.130 -9.177 -9.230 -9.289 -9.356 -9.428 -9.505 -9.586 -9.668 -9.751 99999.999 99999.999 99999.999 -16.002 -14.741 -13.708 -12.852 -12.135 -11.532 -11.022 -10.591 -10.228 -9.923 -9.670 -9.463 -9.295 -9.164 -9.067 -8.964 -8.959 -8.959 -8.964 -8.975 -8.991 -9.012 -9.040 -9.073 -9.112 -9.157 -9.207 -9.264 -9.325 -9.390 -9.459 -9.530 -9.601 -9.672 99999.999 99999.999 -16.016 -14.755 -13.721 -12.864 -12.146 -11.541 -11.030 -10.597 -10.232 -9.925 -9.669 -9.459 -9.289 -9.154 -9.052 -8.941 -8.933 -8.931 -8.933 -8.940 -8.952 -8.970 -8.993 -9.021 -9.054 -9.093 -9.136 -9.185 -9.238 -9.294 -9.354 -9.415 -9.478 -9.540 -9.601 -9.660 -16.030 -14.769 -13.735 -12.876 -12.156 -11.550 -11.037 -10.603 -10.236 -9.927 -9.669 -9.456 -9.283 -9.145 -9.040 -8.919 -8.909 -8.904 -8.904 -8.908 -8.917 -8.931 -8.950 -8.974 -9.002 -9.036 -9.073 -9.116 -9.162 -9.211 -9.263 -9.318 -9.373 -9.429 -9.484 -9.537 -16.173 -14.909 -13.864 -12.993 -12.261 -11.641 -11.113 -10.663 -10.279 -9.951 -9.673 -9.438 -9.241 -9.078 -8.944 -8.755 -8.729 -8.707 -8.688 -8.673 -8.661 -8.653 -8.648 -8.647 -8.648 -8.653 -8.661 -8.671 -8.685 -8.701 -8.719 -8.739 -8.762 -8.786 -8.811 -8.838 -16.322 -15.050 -13.993 -13.110 -12.364 -11.732 -11.191 -10.727 -10.329 -9.986 -9.692 -9.439 -9.224 -9.040 -8.886 -8.651 -8.615 -8.582 -8.552 -8.526 -8.502 -8.482 -8.464 -8.449 -8.437 -8.428 -8.421 -8.417 -8.415 -8.415 -8.418 -8.423 -8.430 -8.439 -8.450 -8.462 -16.474 -15.191 -14.121 -13.225 -12.468 -11.823 -11.271 -10.795 -10.384 -10.028 -9.719 -9.452 -9.222 -9.023 -8.852 -8.582 -8.538 -8.497 -8.460 -8.425 -8.393 -8.364 -8.338 -8.314 -8.293 -8.274 -8.257 -8.243 -8.232 -8.222 -8.215 -8.209 -8.206 -8.204 -8.205 -8.207 -16.630 -15.333 -14.250 -13.341 -12.572 -11.915 -11.351 -10.864 -10.442 -10.074 -9.754 -9.474 -9.231 -9.018 -8.833 -8.535 -8.485 -8.438 -8.394 -8.353 -8.315 -8.280 -8.247 -8.216 -8.188 -8.162 -8.139 -8.117 -8.098 -8.081 -8.066 -8.053 -8.042 -8.033 -8.026 -8.020 -16.788 -15.475 -14.378 -13.456 -12.675 -12.007 -11.433 -10.935 -10.503 -10.124 -9.793 -9.503 -9.248 -9.024 -8.827 -8.504 -8.449 -8.397 -8.349 -8.302 -8.259 -8.218 -8.180 -8.144 -8.110 -8.079 -8.050 -8.023 -7.998 -7.975 -7.955 -7.936 -7.919 -7.904 -7.890 -7.879 -16.947 -15.618 -14.507 -13.572 -12.779 -12.100 -11.515 -11.008 -10.565 -10.178 -9.837 -9.536 -9.271 -9.037 -8.830 -8.486 -8.427 -8.370 -8.317 -8.267 -8.219 -8.174 -8.131 -8.090 -8.052 -8.017 -7.983 -7.951 -7.922 -7.894 -7.869 -7.845 -7.823 -7.803 -7.785 -7.769 -17.109 -15.761 -14.635 -13.687 -12.883 -12.193 -11.598 -11.081 -10.630 -10.233 -9.883 -9.574 -9.300 -9.056 -8.840 -8.477 -8.414 -8.354 -8.297 -8.243 -8.191 -8.142 -8.096 -8.051 -8.009 -7.970 -7.932 -7.897 -7.863 -7.832 -7.802 -7.775 -7.749 -7.725 -7.703 -7.682 99999.999 -15.904 -14.763 -13.803 -12.986 -12.287 -11.682 -11.156 -10.696 -10.290 -9.932 -9.615 -9.332 -9.080 -8.856 -8.476 -8.410 -8.346 -8.286 -8.228 -8.173 -8.121 -8.071 -8.023 -7.978 -7.935 -7.894 -7.855 -7.819 -7.784 -7.751 -7.720 -7.691 -7.664 -7.638 -7.614 FeO,aq FeO(+0) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 2.000 Ref: Shock07 3 -2.000 1 1.000 11 1.000 2 22.252 20.405 18.858 17.545 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.252 20.405 18.858 17.545 16.417 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.251 20.405 18.857 17.545 16.417 15.435 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.251 20.404 18.857 17.544 16.416 15.435 14.571 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.250 20.404 18.856 17.544 16.416 15.435 14.571 13.801 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.248 20.402 18.855 17.543 16.415 15.434 14.570 13.801 13.107 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.246 20.400 18.853 17.541 16.413 15.433 14.569 13.800 13.107 12.473 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.243 20.397 18.851 17.539 16.412 15.431 14.568 13.800 13.107 12.474 11.886 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.238 20.393 18.847 17.535 16.409 15.429 14.567 13.799 13.107 12.476 11.889 11.332 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.232 20.387 18.842 17.531 16.405 15.426 14.565 13.798 13.107 12.477 11.893 11.339 10.806 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.224 20.380 18.836 17.526 16.400 15.422 14.562 13.796 13.107 12.479 11.898 11.348 10.821 10.318 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.213 20.371 18.827 17.518 16.394 15.417 14.558 13.794 13.107 12.482 11.903 11.360 10.839 10.336 9.901 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.205 20.363 18.821 17.512 16.389 15.413 14.555 13.793 13.107 12.483 11.908 11.368 10.853 10.353 9.861 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.193 20.353 18.811 17.504 16.382 15.408 14.551 13.790 13.106 12.485 11.913 11.379 10.872 10.381 9.873 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.181 20.342 18.802 17.496 16.375 15.402 14.547 13.787 13.105 12.487 11.918 11.389 10.890 10.410 9.909 11.665 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.169 20.331 18.792 17.487 16.368 15.396 14.542 13.784 13.104 12.488 11.923 11.399 10.907 10.437 9.952 10.301 10.826 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.157 20.321 18.783 17.479 16.360 15.390 14.537 13.781 13.103 12.489 11.927 11.407 10.922 10.462 9.996 9.968 10.118 10.428 10.887 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.145 20.310 18.773 17.470 16.353 15.383 14.532 13.778 13.101 12.489 11.930 11.415 10.936 10.486 10.037 9.820 9.851 9.957 10.157 10.442 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.133 20.299 18.763 17.462 16.346 15.377 14.528 13.774 13.099 12.489 11.933 11.422 10.949 10.507 10.075 9.738 9.715 9.735 9.808 9.943 10.130 10.334 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.121 20.288 18.754 17.453 16.338 15.371 14.523 13.771 13.097 12.489 11.935 11.428 10.959 10.525 10.108 9.688 9.636 9.611 9.620 9.670 9.761 9.887 10.029 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.109 20.277 18.744 17.445 16.331 15.365 14.517 13.767 13.095 12.489 11.937 11.433 10.969 10.541 10.137 9.656 9.585 9.535 9.507 9.508 9.539 9.599 9.685 9.784 9.883 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.097 20.266 18.734 17.436 16.323 15.358 14.512 13.763 13.093 12.488 11.939 11.437 10.977 10.555 10.161 9.634 9.552 9.485 9.435 9.405 9.398 9.414 9.453 9.511 9.580 9.653 9.722 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.085 20.256 18.724 17.427 16.316 15.352 14.507 13.759 13.091 12.488 11.940 11.441 10.984 10.566 10.181 9.619 9.529 9.451 9.386 9.336 9.304 9.290 9.295 9.318 9.356 9.404 9.457 9.512 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.073 20.245 18.715 17.419 16.308 15.345 14.502 13.755 13.088 12.487 11.941 11.444 10.990 10.575 10.196 9.610 9.513 9.427 9.352 9.289 9.240 9.205 9.186 9.182 9.192 9.215 9.248 9.287 9.329 9.373 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.061 20.234 18.705 17.410 16.300 15.338 14.496 13.751 13.085 12.486 11.942 11.446 10.995 10.583 10.208 9.603 9.503 9.411 9.328 9.255 9.194 9.144 9.108 9.084 9.073 9.074 9.086 9.107 9.135 9.168 9.205 99999.999 99999.999 99999.999 99999.999 99999.999 22.048 20.223 18.695 17.401 16.292 15.332 14.491 13.747 13.082 12.484 11.942 11.448 10.998 10.589 10.217 9.600 9.496 9.399 9.311 9.232 9.161 9.101 9.051 9.013 8.985 8.969 8.963 8.967 8.979 8.998 9.023 9.053 9.089 99999.999 99999.999 99999.999 22.036 20.212 18.685 17.392 16.285 15.325 14.485 13.742 13.079 12.483 11.942 11.450 11.002 10.593 10.223 9.598 9.491 9.392 9.299 9.214 9.137 9.069 9.010 8.960 8.920 8.889 8.869 8.857 8.855 8.860 8.872 8.891 8.916 8.947 99999.999 99999.999 22.024 20.201 18.675 17.383 16.277 15.318 14.479 13.738 13.076 12.481 11.942 11.451 11.004 10.597 10.227 9.597 9.489 9.387 9.291 9.202 9.120 9.046 8.979 8.921 8.871 8.829 8.797 8.773 8.757 8.749 8.749 8.756 8.769 8.789 8.816 8.848 22.011 20.190 18.665 17.375 16.269 15.311 14.473 13.733 13.073 12.479 11.941 11.452 11.006 10.600 10.231 9.598 9.488 9.384 9.286 9.193 9.108 9.028 8.956 8.891 8.833 8.783 8.741 8.707 8.680 8.661 8.650 8.645 8.648 8.656 8.672 8.694 21.887 20.078 18.565 17.284 16.189 15.241 14.413 13.683 13.035 12.453 11.929 11.453 11.019 10.622 10.260 9.625 9.511 9.400 9.294 9.192 9.093 8.997 8.905 8.817 8.732 8.650 8.572 8.497 8.425 8.357 8.292 8.231 8.173 8.118 8.067 8.020 21.761 19.965 18.463 17.192 16.106 15.167 14.348 13.628 12.989 12.418 11.905 11.440 11.017 10.631 10.277 9.655 9.543 9.434 9.328 9.226 9.127 9.031 8.938 8.847 8.759 8.674 8.591 8.510 8.432 8.356 8.282 8.210 8.140 8.071 8.005 7.941 21.633 19.851 18.360 17.099 16.021 15.091 14.280 13.568 12.938 12.377 11.872 11.417 11.004 10.627 10.283 9.677 9.567 9.461 9.358 9.258 9.161 9.067 8.975 8.886 8.800 8.715 8.633 8.553 8.475 8.399 8.325 8.252 8.181 8.111 8.043 7.976 21.504 19.737 18.256 17.005 15.935 15.013 14.210 13.506 12.883 12.330 11.834 11.388 10.983 10.615 10.279 9.688 9.582 9.478 9.378 9.281 9.186 9.095 9.006 8.919 8.835 8.753 8.673 8.595 8.519 8.445 8.372 8.301 8.231 8.163 8.096 8.030 21.375 19.622 18.152 16.910 15.849 14.934 14.138 13.441 12.826 12.280 11.791 11.353 10.956 10.596 10.268 9.692 9.588 9.487 9.389 9.295 9.203 9.114 9.028 8.944 8.862 8.782 8.705 8.629 8.556 8.484 8.413 8.345 8.277 8.211 8.146 8.083 21.246 19.507 18.048 16.814 15.761 14.854 14.065 13.375 12.766 12.227 11.745 11.313 10.924 10.571 10.250 9.687 9.586 9.488 9.393 9.301 9.212 9.125 9.041 8.960 8.880 8.803 8.728 8.655 8.584 8.514 8.446 8.379 8.314 8.251 8.188 8.127 21.117 19.392 17.943 16.718 15.673 14.773 13.992 13.308 12.705 12.172 11.697 11.271 10.888 10.541 10.227 9.677 9.578 9.482 9.390 9.300 9.213 9.129 9.047 8.968 8.891 8.816 8.743 8.672 8.603 8.536 8.470 8.406 8.343 8.282 8.221 8.162 99999.999 19.277 17.838 16.622 15.585 14.692 13.917 13.239 12.643 12.115 11.646 11.226 10.849 10.508 10.199 9.661 9.565 9.471 9.381 9.293 9.209 9.127 9.047 8.970 8.895 8.822 8.752 8.683 8.616 8.550 8.487 8.424 8.363 8.304 8.246 8.189 FeOH+ FeOH(+1) P-T:All Charge = 1. Radius(Å) = 2.31 Alk. = 0.000 Ref: Shock07 3 -1.000 1 1.000 11 1.000 2 10.132 9.315 8.616 8.015 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.132 9.315 8.616 8.015 7.495 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.132 9.315 8.616 8.015 7.495 7.038 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.131 9.314 8.615 8.015 7.494 7.038 6.634 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.130 9.313 8.614 8.014 7.494 7.037 6.633 6.271 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.128 9.312 8.613 8.013 7.493 7.037 6.632 6.270 5.942 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.126 9.310 8.611 8.011 7.491 7.035 6.631 6.269 5.941 5.640 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.123 9.307 8.608 8.009 7.489 7.033 6.629 6.268 5.940 5.639 5.358 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.118 9.302 8.605 8.005 7.486 7.030 6.627 6.266 5.939 5.638 5.358 5.092 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.112 9.297 8.599 8.001 7.482 7.027 6.624 6.263 5.936 5.637 5.358 5.093 4.838 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.103 9.289 8.593 7.995 7.476 7.022 6.620 6.260 5.934 5.635 5.358 5.095 4.842 4.604 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.093 9.280 8.584 7.987 7.469 7.015 6.614 6.255 5.930 5.633 5.357 5.097 4.847 4.607 4.409 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.084 9.272 8.577 7.981 7.463 7.010 6.610 6.251 5.927 5.631 5.356 5.098 4.851 4.612 4.381 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.072 9.262 8.568 7.972 7.455 7.003 6.603 6.246 5.923 5.628 5.355 5.099 4.856 4.621 4.379 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.060 9.251 8.558 7.963 7.447 6.996 6.597 6.240 5.918 5.624 5.354 5.100 4.861 4.631 4.391 5.402 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.048 9.240 8.548 7.954 7.439 6.989 6.590 6.235 5.914 5.621 5.352 5.101 4.865 4.640 4.407 4.646 4.946 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.036 9.229 8.538 7.945 7.431 6.981 6.584 6.229 5.909 5.618 5.350 5.101 4.869 4.649 4.424 4.456 4.550 4.732 4.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.024 9.218 8.528 7.936 7.423 6.974 6.577 6.223 5.904 5.614 5.348 5.101 4.872 4.656 4.441 4.369 4.396 4.465 4.586 4.756 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.012 9.207 8.519 7.927 7.415 6.967 6.571 6.218 5.899 5.610 5.345 5.101 4.874 4.662 4.455 4.318 4.315 4.336 4.387 4.472 4.587 4.714 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.000 9.197 8.509 7.918 7.406 6.959 6.564 6.212 5.894 5.606 5.342 5.100 4.875 4.667 4.468 4.284 4.265 4.262 4.277 4.314 4.375 4.455 4.546 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.988 9.186 8.499 7.909 7.398 6.952 6.557 6.206 5.889 5.602 5.340 5.098 4.876 4.671 4.478 4.261 4.232 4.213 4.208 4.218 4.244 4.288 4.346 4.413 4.480 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.976 9.175 8.489 7.900 7.390 6.944 6.551 6.200 5.884 5.598 5.336 5.097 4.876 4.674 4.486 4.243 4.207 4.180 4.162 4.155 4.160 4.178 4.210 4.252 4.301 4.352 4.402 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.964 9.164 8.479 7.891 7.382 6.937 6.544 6.194 5.879 5.594 5.333 5.095 4.876 4.676 4.491 4.230 4.189 4.155 4.129 4.111 4.102 4.103 4.115 4.137 4.167 4.204 4.244 4.285 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.952 9.153 8.469 7.882 7.373 6.929 6.537 6.188 5.874 5.589 5.330 5.092 4.875 4.676 4.495 4.219 4.175 4.137 4.104 4.078 4.060 4.049 4.048 4.054 4.069 4.091 4.118 4.149 4.182 4.216 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.939 9.142 8.459 7.873 7.365 6.921 6.530 6.182 5.869 5.585 5.326 5.090 4.873 4.676 4.496 4.211 4.164 4.122 4.086 4.054 4.029 4.010 3.998 3.993 3.996 4.005 4.020 4.040 4.065 4.092 4.121 99999.999 99999.999 99999.999 99999.999 99999.999 9.927 9.131 8.449 7.863 7.357 6.914 6.523 6.176 5.863 5.580 5.323 5.087 4.871 4.675 4.497 4.204 4.155 4.111 4.071 4.035 4.005 3.980 3.961 3.947 3.940 3.939 3.944 3.954 3.969 3.988 4.010 4.035 4.062 99999.999 99999.999 99999.999 9.915 9.120 8.439 7.854 7.348 6.906 6.516 6.169 5.858 5.576 5.319 5.084 4.869 4.673 4.496 4.198 4.148 4.102 4.059 4.020 3.986 3.956 3.932 3.912 3.898 3.889 3.885 3.886 3.893 3.903 3.918 3.935 3.956 3.981 99999.999 99999.999 9.903 9.109 8.429 7.845 7.340 6.898 6.509 6.163 5.852 5.571 5.315 5.081 4.867 4.671 4.494 4.193 4.142 4.094 4.049 4.008 3.971 3.938 3.909 3.884 3.864 3.849 3.838 3.833 3.831 3.834 3.841 3.852 3.867 3.884 3.905 3.929 9.891 9.098 8.419 7.836 7.331 6.891 6.502 6.157 5.847 5.566 5.311 5.077 4.864 4.669 4.491 4.189 4.137 4.087 4.041 3.998 3.959 3.923 3.891 3.862 3.838 3.817 3.801 3.789 3.782 3.778 3.779 3.783 3.791 3.802 3.817 3.835 9.768 8.988 8.319 7.744 7.246 6.813 6.431 6.092 5.789 5.515 5.267 5.040 4.833 4.642 4.468 4.161 4.106 4.052 4.001 3.951 3.903 3.857 3.813 3.770 3.730 3.690 3.653 3.617 3.583 3.551 3.520 3.492 3.465 3.439 3.416 3.394 9.645 8.877 8.217 7.651 7.160 6.733 6.358 6.025 5.728 5.460 5.218 4.998 4.796 4.611 4.441 4.139 4.085 4.032 3.980 3.930 3.882 3.835 3.789 3.745 3.702 3.660 3.619 3.579 3.541 3.503 3.467 3.432 3.397 3.364 3.331 3.299 9.521 8.766 8.116 7.557 7.074 6.653 6.283 5.956 5.664 5.403 5.166 4.951 4.755 4.575 4.410 4.116 4.062 4.010 3.960 3.911 3.864 3.817 3.772 3.728 3.686 3.644 3.603 3.564 3.525 3.487 3.450 3.413 3.378 3.343 3.309 3.275 9.398 8.655 8.014 7.463 6.987 6.572 6.208 5.886 5.600 5.343 5.112 4.902 4.711 4.536 4.375 4.089 4.037 3.986 3.937 3.890 3.843 3.798 3.754 3.712 3.670 3.629 3.590 3.551 3.513 3.476 3.439 3.403 3.368 3.334 3.300 3.267 9.274 8.544 7.913 7.370 6.900 6.491 6.132 5.816 5.534 5.282 5.056 4.851 4.664 4.493 4.337 4.059 4.008 3.959 3.912 3.866 3.821 3.777 3.734 3.693 3.652 3.613 3.574 3.536 3.499 3.463 3.428 3.393 3.359 3.326 3.293 3.261 9.151 8.434 7.812 7.276 6.813 6.410 6.057 5.745 5.468 5.221 4.998 4.798 4.615 4.449 4.296 4.026 3.977 3.930 3.883 3.838 3.795 3.752 3.711 3.671 3.631 3.593 3.556 3.519 3.484 3.449 3.414 3.381 3.348 3.316 3.284 3.253 9.028 8.324 7.711 7.183 6.726 6.329 5.981 5.674 5.401 5.158 4.940 4.743 4.565 4.403 4.254 3.991 3.943 3.897 3.852 3.809 3.766 3.725 3.685 3.646 3.608 3.571 3.535 3.499 3.465 3.431 3.398 3.366 3.334 3.303 3.272 3.242 99999.999 8.214 7.610 7.089 6.639 6.248 5.905 5.602 5.334 5.095 4.881 4.688 4.514 4.355 4.210 3.954 3.908 3.863 3.819 3.777 3.736 3.696 3.657 3.619 3.582 3.546 3.511 3.477 3.443 3.411 3.379 3.347 3.317 3.287 3.257 3.228 HFeO2- HFe2O(-1) P-T:All Charge =-1. Radius(Å) = 1.81 Alk. = 3.000 Ref: Shock07 3 -3.000 1 1.000 11 2.000 2 31.418 29.207 27.344 25.763 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 31.418 29.207 27.344 25.763 24.411 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 31.418 29.206 27.344 25.763 24.410 23.244 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 31.416 29.205 27.343 25.762 24.409 23.243 22.231 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 31.414 29.203 27.341 25.760 24.407 23.241 22.229 21.348 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 31.411 29.200 27.338 25.757 24.405 23.238 22.227 21.345 20.575 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 31.405 29.195 27.333 25.753 24.401 23.235 22.223 21.341 20.571 19.900 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 31.398 29.189 27.327 25.747 24.395 23.229 22.217 21.335 20.565 19.893 19.311 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 31.388 29.179 27.319 25.739 24.387 23.221 22.210 21.328 20.557 19.885 19.301 18.805 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 31.374 29.167 27.307 25.728 24.377 23.211 22.199 21.317 20.547 19.873 19.288 18.789 18.386 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 31.356 29.151 27.292 25.714 24.363 23.197 22.186 21.304 20.533 19.858 19.272 18.769 18.357 18.079 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 31.332 29.129 27.272 25.695 24.345 23.180 22.169 21.286 20.515 19.839 19.251 18.744 18.323 18.014 17.977 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 31.314 29.113 27.257 25.681 24.331 23.166 22.155 21.273 20.501 19.825 19.235 18.725 18.299 17.973 17.833 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 31.288 29.089 27.235 25.660 24.311 23.147 22.136 21.254 20.481 19.804 19.212 18.699 18.266 17.923 17.711 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 31.262 29.066 27.213 25.639 24.291 23.128 22.117 21.235 20.461 19.783 19.190 18.675 18.236 17.880 17.630 19.672 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 31.236 29.042 27.191 25.618 24.271 23.108 22.098 21.215 20.442 19.763 19.168 18.650 18.207 17.842 17.567 18.063 18.759 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 31.210 29.019 27.169 25.598 24.251 23.089 22.079 21.196 20.423 19.743 19.147 18.627 18.180 17.807 17.516 17.620 17.877 18.339 19.063 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 31.184 28.995 27.147 25.577 24.231 23.070 22.060 21.178 20.404 19.723 19.126 18.604 18.154 17.775 17.472 17.383 17.499 17.711 18.053 18.546 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 31.157 28.972 27.125 25.556 24.212 23.050 22.041 21.159 20.385 19.704 19.105 18.582 18.128 17.745 17.433 17.225 17.274 17.379 17.557 17.825 18.190 18.637 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 31.131 28.948 27.104 25.536 24.192 23.031 22.022 21.140 20.366 19.684 19.085 18.560 18.104 17.716 17.396 17.106 17.116 17.165 17.260 17.412 17.629 17.913 18.256 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 31.105 28.925 27.082 25.515 24.172 23.012 22.003 21.121 20.347 19.665 19.065 18.538 18.080 17.688 17.362 17.011 16.996 17.009 17.056 17.142 17.273 17.453 17.682 17.954 18.255 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 31.080 28.901 27.060 25.494 24.152 22.993 21.984 21.103 20.328 19.646 19.045 18.517 18.056 17.661 17.330 16.931 16.899 16.889 16.903 16.947 17.025 17.138 17.290 17.479 17.701 17.946 18.205 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 31.054 28.878 27.038 25.474 24.132 22.974 21.966 21.084 20.309 19.627 19.025 18.496 18.033 17.635 17.299 16.863 16.817 16.790 16.783 16.798 16.840 16.909 17.008 17.138 17.296 17.480 17.683 17.899 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 31.028 28.854 27.016 25.453 24.113 22.955 21.947 21.066 20.291 19.608 19.006 18.475 18.011 17.609 17.269 16.803 16.747 16.707 16.683 16.679 16.694 16.733 16.795 16.882 16.993 17.128 17.282 17.453 17.635 17.823 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 31.002 28.831 26.994 25.432 24.093 22.935 21.928 21.047 20.272 19.589 18.986 18.454 17.988 17.584 17.239 16.749 16.685 16.635 16.599 16.579 16.576 16.591 16.626 16.682 16.758 16.855 16.970 17.102 17.246 17.401 17.562 99999.999 99999.999 99999.999 99999.999 99999.999 30.976 28.807 26.973 25.412 24.073 22.916 21.910 21.029 20.254 19.571 18.967 18.434 17.966 17.559 17.211 16.700 16.629 16.571 16.525 16.493 16.476 16.474 16.489 16.521 16.570 16.637 16.721 16.821 16.934 17.058 17.191 17.329 17.471 99999.999 99999.999 99999.999 30.950 28.784 26.951 25.391 24.054 22.897 21.891 21.010 20.236 19.552 18.948 18.414 17.945 17.535 17.183 16.655 16.579 16.514 16.460 16.419 16.390 16.375 16.374 16.388 16.416 16.460 16.519 16.593 16.679 16.776 16.883 16.998 17.117 17.241 99999.999 99999.999 30.924 28.760 26.929 25.371 24.034 22.878 21.873 20.992 20.218 19.534 18.929 18.394 17.923 17.511 17.156 16.613 16.532 16.462 16.402 16.352 16.315 16.289 16.275 16.274 16.287 16.313 16.352 16.404 16.468 16.542 16.627 16.720 16.819 16.923 17.030 17.140 30.899 28.737 26.907 25.350 24.014 22.859 21.854 20.974 20.199 19.515 18.910 18.375 17.902 17.488 17.129 16.574 16.489 16.414 16.348 16.293 16.247 16.213 16.189 16.177 16.176 16.187 16.210 16.245 16.290 16.346 16.411 16.485 16.565 16.651 16.742 16.836 30.643 28.504 26.691 25.146 23.820 22.672 21.672 20.795 20.022 19.338 18.730 18.189 17.707 17.279 16.899 16.272 16.166 16.066 15.973 15.885 15.804 15.728 15.659 15.595 15.536 15.484 15.437 15.395 15.359 15.327 15.301 15.280 15.264 15.252 15.244 15.241 30.389 28.274 26.477 24.944 23.627 22.487 21.492 20.619 19.849 19.167 18.559 18.016 17.530 17.096 16.706 16.048 15.933 15.824 15.720 15.622 15.528 15.439 15.354 15.274 15.198 15.127 15.059 14.996 14.936 14.880 14.828 14.779 14.733 14.691 14.652 14.616 30.139 28.045 26.264 24.744 23.437 22.304 21.316 20.448 19.681 19.001 18.394 17.851 17.364 16.927 16.532 15.858 15.739 15.626 15.517 15.413 15.313 15.217 15.125 15.038 14.954 14.874 14.798 14.725 14.655 14.588 14.525 14.464 14.407 14.352 14.300 14.250 29.890 27.819 26.054 24.546 23.248 22.124 21.142 20.279 19.517 18.839 18.235 17.693 17.206 16.767 16.371 15.688 15.567 15.451 15.339 15.232 15.128 15.029 14.934 14.842 14.754 14.670 14.588 14.510 14.435 14.363 14.294 14.228 14.164 14.103 14.044 13.987 29.644 27.595 25.845 24.350 23.062 21.946 20.970 20.113 19.355 18.681 18.079 17.539 17.053 16.615 16.218 15.531 15.408 15.291 15.177 15.068 14.963 14.862 14.764 14.670 14.580 14.493 14.409 14.328 14.250 14.174 14.102 14.032 13.965 13.900 13.837 13.776 29.400 27.373 25.639 24.156 22.878 21.770 20.801 19.950 19.196 18.526 17.927 17.390 16.905 16.468 16.071 15.382 15.259 15.141 15.027 14.916 14.810 14.708 14.609 14.514 14.422 14.333 14.247 14.164 14.084 14.007 13.933 13.861 13.791 13.724 13.659 13.596 29.157 27.152 25.434 23.963 22.696 21.596 20.634 19.788 19.040 18.374 17.778 17.243 16.761 16.325 15.929 15.240 15.117 14.998 14.884 14.773 14.666 14.563 14.464 14.368 14.275 14.185 14.098 14.014 13.933 13.855 13.779 13.706 13.635 13.567 13.500 13.436 99999.999 26.934 25.231 23.773 22.515 21.424 20.469 19.629 18.886 18.224 17.632 17.100 16.620 16.186 15.791 15.104 14.981 14.862 14.747 14.636 14.529 14.426 14.326 14.230 14.136 14.046 13.959 13.874 13.793 13.714 13.637 13.563 13.492 13.422 13.355 13.290 FeO+ FeO(+1) P-T:All Charge = 1. Radius(Å) = 2.31 Alk. = 0.000 Ref: Shock07 5 -0.875 1 -0.125 6 1.000 11 0.500 2 0.125 4 15.960 14.449 13.237 12.244 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.960 14.449 13.237 12.244 11.419 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.959 14.449 13.236 12.243 11.419 10.725 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.958 14.448 13.235 12.242 11.418 10.724 10.134 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.956 14.446 13.233 12.241 11.416 10.723 10.133 9.626 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.952 14.442 13.230 12.238 11.414 10.721 10.131 9.624 9.182 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.947 14.438 13.226 12.234 11.410 10.717 10.128 9.621 9.180 8.790 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.940 14.431 13.219 12.228 11.404 10.712 10.123 9.617 9.176 8.788 8.437 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.931 14.421 13.210 12.219 11.397 10.705 10.117 9.612 9.172 8.784 8.435 8.113 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.918 14.409 13.198 12.208 11.387 10.696 10.109 9.604 9.166 8.779 8.432 8.112 7.810 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.901 14.392 13.183 12.194 11.373 10.684 10.098 9.595 9.157 8.772 8.428 8.111 7.813 7.529 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.879 14.371 13.163 12.175 11.356 10.668 10.084 9.582 9.147 8.764 8.422 8.110 7.817 7.536 7.274 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.862 14.355 13.147 12.161 11.343 10.656 10.073 9.572 9.138 8.757 8.417 8.108 7.820 7.543 7.260 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.838 14.331 13.125 12.140 11.324 10.639 10.057 9.558 9.126 8.747 8.410 8.105 7.823 7.553 7.270 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.814 14.308 13.103 12.120 11.305 10.621 10.041 9.544 9.114 8.737 8.403 8.102 7.825 7.564 7.289 8.076 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.790 14.284 13.081 12.099 11.286 10.604 10.026 9.530 9.102 8.727 8.395 8.098 7.827 7.573 7.311 7.463 7.691 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.766 14.261 13.059 12.079 11.267 10.587 10.010 9.516 9.089 8.716 8.387 8.093 7.827 7.580 7.331 7.311 7.373 7.505 7.693 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.742 14.238 13.038 12.059 11.248 10.569 9.994 9.502 9.077 8.706 8.379 8.089 7.827 7.587 7.350 7.242 7.251 7.295 7.378 7.493 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.719 14.215 13.016 12.039 11.230 10.552 9.979 9.488 9.064 8.695 8.371 8.083 7.825 7.591 7.366 7.202 7.189 7.194 7.224 7.279 7.353 7.428 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.695 14.192 12.994 12.018 11.211 10.535 9.963 9.474 9.052 8.685 8.362 8.077 7.823 7.594 7.379 7.177 7.151 7.137 7.139 7.158 7.195 7.245 7.297 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.672 14.169 12.973 11.998 11.193 10.518 9.947 9.460 9.040 8.674 8.354 8.071 7.820 7.596 7.389 7.159 7.125 7.101 7.087 7.086 7.098 7.122 7.156 7.193 7.226 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.648 14.147 12.951 11.978 11.174 10.501 9.932 9.446 9.027 8.663 8.345 8.064 7.816 7.596 7.396 7.145 7.107 7.076 7.053 7.039 7.035 7.042 7.058 7.080 7.107 7.133 7.155 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.625 14.124 12.930 11.959 11.156 10.484 9.916 9.432 9.014 8.652 8.336 8.057 7.812 7.595 7.401 7.135 7.093 7.058 7.029 7.007 6.993 6.987 6.989 6.999 7.015 7.034 7.055 7.075 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.602 14.101 12.909 11.939 11.137 10.467 9.901 9.418 9.002 8.641 8.326 8.050 7.807 7.593 7.403 7.127 7.083 7.044 7.011 6.984 6.963 6.949 6.941 6.941 6.947 6.957 6.972 6.988 7.006 7.024 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.579 14.079 12.888 11.919 11.119 10.450 9.885 9.403 8.989 8.630 8.317 8.042 7.801 7.589 7.403 7.119 7.074 7.033 6.997 6.966 6.941 6.921 6.907 6.898 6.896 6.898 6.906 6.917 6.931 6.947 6.965 99999.999 99999.999 99999.999 99999.999 99999.999 15.556 14.057 12.867 11.899 11.101 10.433 9.870 9.389 8.977 8.619 8.307 8.034 7.795 7.585 7.401 7.113 7.067 7.025 6.987 6.953 6.924 6.900 6.881 6.867 6.858 6.854 6.854 6.859 6.868 6.880 6.895 6.912 6.933 99999.999 99999.999 99999.999 15.533 14.034 12.846 11.880 11.082 10.416 9.854 9.375 8.964 8.608 8.297 8.026 7.788 7.579 7.398 7.108 7.061 7.017 6.978 6.942 6.911 6.884 6.861 6.842 6.829 6.819 6.815 6.814 6.817 6.825 6.835 6.849 6.866 6.886 99999.999 99999.999 15.510 14.012 12.825 11.860 11.064 10.399 9.839 9.361 8.951 8.597 8.288 8.018 7.781 7.574 7.393 7.103 7.055 7.011 6.971 6.934 6.901 6.871 6.846 6.824 6.806 6.793 6.784 6.778 6.777 6.779 6.785 6.795 6.808 6.825 6.845 6.868 15.487 13.990 12.804 11.841 11.046 10.383 9.823 9.347 8.939 8.585 8.278 8.009 7.774 7.568 7.388 7.098 7.050 7.006 6.964 6.927 6.892 6.861 6.833 6.809 6.789 6.772 6.759 6.750 6.745 6.743 6.745 6.750 6.759 6.771 6.787 6.807 15.264 13.773 12.599 11.649 10.868 10.217 9.670 9.207 8.811 8.471 8.176 7.920 7.697 7.503 7.333 7.056 7.009 6.965 6.924 6.884 6.847 6.812 6.779 6.749 6.720 6.693 6.668 6.645 6.623 6.604 6.586 6.570 6.556 6.544 6.534 6.526 15.046 13.561 12.399 11.462 10.693 10.055 9.520 9.068 8.683 8.354 8.071 7.826 7.614 7.430 7.270 7.011 6.967 6.926 6.887 6.850 6.816 6.783 6.752 6.723 6.695 6.669 6.644 6.621 6.599 6.579 6.559 6.541 6.524 6.509 6.494 6.480 14.833 13.354 12.203 11.278 10.522 9.895 9.371 8.929 8.555 8.237 7.964 7.729 7.527 7.353 7.202 6.959 6.919 6.881 6.845 6.811 6.779 6.749 6.721 6.695 6.670 6.646 6.624 6.603 6.583 6.565 6.547 6.531 6.515 6.500 6.487 6.474 14.624 13.151 12.011 11.098 10.353 9.737 9.224 8.792 8.428 8.119 7.855 7.630 7.437 7.271 7.129 6.902 6.865 6.830 6.797 6.766 6.737 6.710 6.685 6.661 6.638 6.618 6.598 6.580 6.562 6.546 6.531 6.517 6.504 6.492 6.480 6.469 14.419 12.951 11.822 10.921 10.187 9.582 9.078 8.657 8.301 8.001 7.746 7.529 7.345 7.187 7.052 6.841 6.806 6.774 6.744 6.716 6.690 6.665 6.642 6.621 6.601 6.583 6.566 6.550 6.535 6.522 6.509 6.498 6.487 6.477 6.468 6.459 14.216 12.754 11.636 10.745 10.023 9.428 8.934 8.522 8.175 7.883 7.637 7.428 7.251 7.100 6.973 6.776 6.744 6.714 6.687 6.661 6.637 6.615 6.595 6.576 6.559 6.543 6.528 6.515 6.503 6.491 6.481 6.472 6.463 6.455 6.448 6.442 14.017 12.560 11.451 10.572 9.860 9.276 8.791 8.388 8.050 7.766 7.527 7.325 7.155 7.012 6.892 6.708 6.678 6.651 6.626 6.603 6.581 6.562 6.544 6.527 6.512 6.498 6.486 6.475 6.465 6.455 6.447 6.440 6.434 6.428 6.423 6.419 99999.999 12.368 11.269 10.401 9.699 9.125 8.650 8.255 7.925 7.649 7.417 7.223 7.060 6.923 6.809 6.637 6.610 6.585 6.562 6.541 6.522 6.505 6.489 6.474 6.462 6.450 6.440 6.430 6.422 6.415 6.409 6.404 6.399 6.395 6.393 6.390 FeO+ FeO(+1) P-T:All Charge = 1. Radius(Å) = 2.31 Alk. = 0.000 Ref: Shock07 4 -1.000 1 1.000 11 0.500 2 0.250 31 -3.053 -2.840 -2.568 -2.270 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -3.053 -2.840 -2.568 -2.270 -1.962 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -3.054 -2.841 -2.569 -2.271 -1.962 -1.652 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -3.055 -2.843 -2.571 -2.272 -1.964 -1.653 -1.346 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -3.058 -2.845 -2.573 -2.275 -1.966 -1.655 -1.347 -1.046 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -3.062 -2.849 -2.577 -2.278 -1.969 -1.658 -1.350 -1.049 -0.757 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -3.069 -2.856 -2.583 -2.284 -1.974 -1.663 -1.355 -1.053 -0.760 -0.478 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -3.078 -2.865 -2.591 -2.292 -1.982 -1.670 -1.361 -1.059 -0.766 -0.483 -0.212 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -3.091 -2.877 -2.603 -2.303 -1.992 -1.679 -1.370 -1.067 -0.773 -0.489 -0.218 0.039 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -3.108 -2.893 -2.619 -2.317 -2.006 -1.692 -1.382 -1.078 -0.783 -0.498 -0.225 0.033 0.279 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -3.130 -2.915 -2.639 -2.336 -2.023 -1.708 -1.397 -1.092 -0.795 -0.509 -0.235 0.025 0.272 0.518 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -3.159 -2.943 -2.665 -2.361 -2.046 -1.730 -1.416 -1.110 -0.812 -0.524 -0.248 0.015 0.265 0.506 0.791 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -3.181 -2.964 -2.685 -2.380 -2.064 -1.746 -1.432 -1.124 -0.825 -0.536 -0.258 0.007 0.259 0.500 0.743 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -3.213 -2.995 -2.714 -2.407 -2.089 -1.770 -1.454 -1.144 -0.843 -0.552 -0.272 -0.005 0.251 0.494 0.719 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -3.245 -3.026 -2.743 -2.434 -2.114 -1.793 -1.475 -1.164 -0.861 -0.569 -0.287 -0.016 0.243 0.489 0.713 2.742 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -3.276 -3.056 -2.772 -2.461 -2.140 -1.816 -1.497 -1.184 -0.880 -0.585 -0.301 -0.028 0.234 0.485 0.712 1.861 2.378 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -3.308 -3.087 -2.801 -2.488 -2.165 -1.840 -1.519 -1.204 -0.898 -0.602 -0.316 -0.040 0.225 0.480 0.714 1.630 1.909 2.289 2.772 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -3.339 -3.117 -2.829 -2.514 -2.189 -1.863 -1.540 -1.224 -0.916 -0.619 -0.331 -0.053 0.216 0.475 0.716 1.516 1.719 1.968 2.276 2.641 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -3.370 -3.147 -2.857 -2.541 -2.214 -1.886 -1.562 -1.244 -0.935 -0.635 -0.346 -0.065 0.206 0.469 0.718 1.444 1.613 1.806 2.031 2.295 2.593 2.908 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -3.401 -3.177 -2.886 -2.567 -2.239 -1.909 -1.583 -1.264 -0.953 -0.652 -0.360 -0.078 0.196 0.462 0.717 1.394 1.543 1.707 1.890 2.098 2.331 2.586 2.854 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -3.432 -3.207 -2.914 -2.594 -2.263 -1.932 -1.604 -1.283 -0.971 -0.668 -0.375 -0.091 0.185 0.454 0.715 1.355 1.492 1.639 1.798 1.973 2.166 2.376 2.603 2.838 3.074 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -3.463 -3.236 -2.942 -2.620 -2.288 -1.955 -1.625 -1.303 -0.989 -0.685 -0.391 -0.105 0.173 0.446 0.711 1.323 1.452 1.588 1.733 1.888 2.055 2.235 2.429 2.634 2.845 3.059 3.270 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -3.493 -3.266 -2.969 -2.646 -2.312 -1.977 -1.647 -1.323 -1.007 -0.702 -0.406 -0.118 0.162 0.436 0.705 1.297 1.420 1.549 1.683 1.825 1.975 2.135 2.306 2.486 2.674 2.868 3.065 3.261 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -3.524 -3.295 -2.997 -2.672 -2.336 -2.000 -1.668 -1.342 -1.026 -0.718 -0.421 -0.132 0.150 0.426 0.697 1.274 1.393 1.516 1.644 1.776 1.915 2.061 2.215 2.376 2.546 2.721 2.901 3.084 3.268 3.450 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -3.554 -3.325 -3.025 -2.698 -2.361 -2.023 -1.689 -1.362 -1.044 -0.735 -0.436 -0.146 0.137 0.414 0.688 1.253 1.370 1.489 1.611 1.737 1.868 2.003 2.145 2.293 2.448 2.608 2.773 2.942 3.114 3.287 3.461 99999.999 99999.999 99999.999 99999.999 99999.999 -3.585 -3.354 -3.052 -2.723 -2.385 -2.045 -1.710 -1.381 -1.062 -0.752 -0.451 -0.160 0.124 0.403 0.677 1.235 1.349 1.465 1.583 1.704 1.829 1.957 2.090 2.228 2.371 2.519 2.672 2.829 2.989 3.151 3.316 3.481 3.647 99999.999 99999.999 99999.999 -3.615 -3.383 -3.080 -2.749 -2.409 -2.067 -1.730 -1.401 -1.080 -0.768 -0.467 -0.174 0.111 0.390 0.666 1.218 1.330 1.444 1.559 1.677 1.797 1.920 2.046 2.176 2.310 2.448 2.591 2.737 2.887 3.039 3.194 3.351 3.509 3.668 99999.999 99999.999 -3.645 -3.412 -3.107 -2.775 -2.432 -2.090 -1.751 -1.420 -1.098 -0.785 -0.482 -0.188 0.098 0.378 0.654 1.202 1.313 1.425 1.538 1.652 1.769 1.888 2.009 2.133 2.260 2.391 2.525 2.662 2.803 2.947 3.093 3.241 3.391 3.543 3.696 3.850 -3.675 -3.441 -3.134 -2.800 -2.456 -2.112 -1.772 -1.439 -1.116 -0.802 -0.497 -0.202 0.085 0.365 0.641 1.188 1.297 1.408 1.519 1.631 1.745 1.860 1.977 2.097 2.219 2.343 2.471 2.601 2.734 2.870 3.008 3.149 3.291 3.435 3.581 3.728 -3.971 -3.725 -3.401 -3.050 -2.690 -2.331 -1.977 -1.630 -1.293 -0.967 -0.650 -0.344 -0.048 0.241 0.522 1.065 1.171 1.277 1.381 1.486 1.589 1.692 1.795 1.898 2.000 2.101 2.203 2.305 2.406 2.508 2.609 2.711 2.813 2.915 3.017 3.120 -4.259 -4.001 -3.661 -3.293 -2.918 -2.544 -2.176 -1.817 -1.468 -1.130 -0.802 -0.486 -0.179 0.117 0.406 0.959 1.066 1.172 1.277 1.381 1.484 1.587 1.688 1.788 1.888 1.986 2.084 2.181 2.277 2.372 2.467 2.560 2.654 2.746 2.838 2.929 -4.541 -4.271 -3.915 -3.531 -3.141 -2.753 -2.372 -2.001 -1.640 -1.291 -0.953 -0.627 -0.311 -0.006 0.290 0.856 0.965 1.073 1.180 1.286 1.391 1.494 1.596 1.697 1.797 1.896 1.994 2.091 2.187 2.282 2.376 2.468 2.560 2.651 2.741 2.830 -4.818 -4.535 -4.163 -3.764 -3.359 -2.957 -2.564 -2.181 -1.810 -1.450 -1.103 -0.767 -0.442 -0.129 0.175 0.754 0.866 0.976 1.085 1.193 1.299 1.405 1.509 1.612 1.713 1.814 1.913 2.011 2.108 2.204 2.299 2.392 2.485 2.576 2.667 2.756 -5.091 -4.796 -4.408 -3.993 -3.573 -3.159 -2.753 -2.359 -1.978 -1.608 -1.251 -0.907 -0.574 -0.252 0.059 0.652 0.766 0.878 0.990 1.100 1.208 1.316 1.422 1.527 1.630 1.732 1.834 1.933 2.032 2.130 2.226 2.321 2.415 2.508 2.600 2.690 -5.361 -5.052 -4.649 -4.218 -3.785 -3.357 -2.940 -2.535 -2.143 -1.764 -1.399 -1.045 -0.704 -0.375 -0.057 0.549 0.665 0.780 0.894 1.006 1.117 1.226 1.334 1.441 1.547 1.651 1.754 1.856 1.956 2.055 2.153 2.250 2.346 2.440 2.533 2.626 -5.627 -5.305 -4.886 -4.441 -3.994 -3.553 -3.125 -2.709 -2.307 -1.919 -1.545 -1.184 -0.835 -0.498 -0.173 0.445 0.564 0.681 0.797 0.912 1.025 1.136 1.246 1.355 1.462 1.569 1.673 1.777 1.879 1.980 2.080 2.178 2.276 2.372 2.467 2.561 99999.999 -5.555 -5.121 -4.661 -4.200 -3.747 -3.307 -2.881 -2.470 -2.073 -1.690 -1.321 -0.965 -0.621 -0.289 0.341 0.462 0.582 0.700 0.816 0.931 1.045 1.157 1.268 1.377 1.485 1.592 1.697 1.801 1.904 2.005 2.106 2.205 2.302 2.399 2.494 FeOH+2 FeOH(+2) P-T:All Charge = 2. Radius(Å) = 2.75 Alk. = 0.000 Ref: Shock07 5 0.125 1 1.000 11 0.500 2 0.125 4 -0.125 6 11.874 11.004 10.274 9.656 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.874 11.004 10.274 9.656 9.127 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.874 11.004 10.274 9.656 9.127 8.670 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.873 11.004 10.274 9.656 9.127 8.670 8.272 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.873 11.003 10.273 9.655 9.126 8.669 8.272 7.922 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.871 11.002 10.272 9.654 9.125 8.668 8.271 7.921 7.611 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.869 11.000 10.270 9.652 9.124 8.667 8.269 7.920 7.610 7.333 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.867 10.997 10.267 9.650 9.121 8.665 8.267 7.918 7.608 7.332 7.082 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.863 10.993 10.264 9.646 9.118 8.662 8.264 7.915 7.606 7.330 7.080 6.852 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.857 10.988 10.259 9.642 9.114 8.658 8.261 7.912 7.603 7.327 7.078 6.850 6.638 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.851 10.982 10.253 9.636 9.108 8.653 8.256 7.907 7.599 7.323 7.075 6.848 6.637 6.434 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.842 10.973 10.245 9.629 9.101 8.646 8.250 7.901 7.593 7.318 7.071 6.845 6.636 6.437 6.227 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.835 10.967 10.239 9.623 9.096 8.641 8.245 7.897 7.589 7.314 7.067 6.842 6.635 6.438 6.237 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.825 10.957 10.230 9.614 9.088 8.634 8.238 7.890 7.583 7.309 7.062 6.839 6.632 6.439 6.246 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.816 10.948 10.221 9.606 9.080 8.626 8.231 7.884 7.577 7.303 7.058 6.835 6.630 6.438 6.251 5.824 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.806 10.938 10.212 9.597 9.072 8.619 8.224 7.877 7.571 7.298 7.053 6.830 6.627 6.438 6.255 5.918 5.815 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.796 10.929 10.203 9.589 9.064 8.611 8.217 7.871 7.565 7.292 7.048 6.826 6.624 6.437 6.258 5.939 5.865 5.778 5.669 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.786 10.919 10.194 9.581 9.056 8.604 8.210 7.864 7.559 7.287 7.042 6.822 6.621 6.435 6.259 5.949 5.883 5.813 5.735 5.645 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.777 10.910 10.185 9.572 9.048 8.596 8.203 7.858 7.552 7.281 7.037 6.817 6.617 6.433 6.260 5.955 5.893 5.829 5.762 5.691 5.612 5.525 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.767 10.901 10.176 9.564 9.040 8.589 8.196 7.851 7.546 7.275 7.032 6.813 6.613 6.430 6.259 5.958 5.898 5.838 5.777 5.714 5.647 5.575 5.499 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.757 10.891 10.167 9.555 9.033 8.581 8.189 7.844 7.540 7.269 7.027 6.808 6.610 6.428 6.258 5.960 5.902 5.844 5.786 5.727 5.666 5.603 5.538 5.469 5.397 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.747 10.882 10.159 9.547 9.025 8.574 8.182 7.838 7.534 7.264 7.022 6.803 6.606 6.425 6.257 5.960 5.904 5.847 5.792 5.735 5.679 5.621 5.561 5.500 5.437 5.372 5.307 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.738 10.873 10.150 9.539 9.017 8.567 8.175 7.831 7.528 7.258 7.016 6.799 6.601 6.421 6.255 5.960 5.904 5.849 5.795 5.741 5.687 5.632 5.577 5.520 5.463 5.404 5.345 5.285 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.728 10.863 10.141 9.530 9.009 8.559 8.168 7.825 7.522 7.252 7.011 6.794 6.597 6.418 6.253 5.959 5.904 5.850 5.797 5.745 5.692 5.640 5.587 5.534 5.481 5.427 5.372 5.317 5.262 5.207 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.718 10.854 10.132 9.522 9.001 8.552 8.161 7.818 7.515 7.246 7.006 6.789 6.593 6.414 6.250 5.958 5.904 5.851 5.798 5.747 5.696 5.645 5.594 5.544 5.493 5.442 5.391 5.340 5.289 5.238 5.187 99999.999 99999.999 99999.999 99999.999 99999.999 11.709 10.844 10.123 9.514 8.993 8.544 8.154 7.811 7.509 7.241 7.000 6.784 6.588 6.410 6.247 5.957 5.903 5.850 5.799 5.748 5.698 5.649 5.600 5.551 5.502 5.453 5.405 5.356 5.308 5.260 5.213 5.166 5.120 99999.999 99999.999 99999.999 11.699 10.835 10.114 9.505 8.985 8.537 8.147 7.805 7.503 7.235 6.995 6.779 6.584 6.406 6.244 5.955 5.902 5.850 5.799 5.749 5.700 5.651 5.603 5.556 5.509 5.462 5.415 5.369 5.323 5.277 5.232 5.187 5.144 5.101 99999.999 99999.999 11.690 10.826 10.106 9.497 8.977 8.529 8.140 7.798 7.497 7.229 6.989 6.774 6.579 6.402 6.240 5.953 5.900 5.848 5.798 5.749 5.700 5.653 5.606 5.559 5.514 5.468 5.423 5.378 5.334 5.290 5.247 5.204 5.162 5.121 5.081 5.042 11.680 10.817 10.097 9.489 8.970 8.522 8.133 7.792 7.491 7.223 6.984 6.769 6.575 6.398 6.236 5.950 5.898 5.847 5.797 5.748 5.700 5.653 5.607 5.562 5.517 5.473 5.429 5.386 5.343 5.300 5.259 5.217 5.177 5.137 5.098 5.061 11.585 10.724 10.009 9.406 8.892 8.448 8.063 7.726 7.428 7.164 6.929 6.717 6.527 6.354 6.197 5.920 5.870 5.822 5.775 5.729 5.685 5.642 5.600 5.559 5.519 5.480 5.442 5.405 5.368 5.333 5.298 5.264 5.231 5.198 5.166 5.135 11.490 10.633 9.922 9.324 8.814 8.375 7.994 7.660 7.366 7.105 6.873 6.665 6.477 6.308 6.153 5.884 5.836 5.789 5.743 5.699 5.657 5.615 5.575 5.536 5.498 5.461 5.425 5.391 5.357 5.323 5.291 5.260 5.229 5.199 5.170 5.141 11.397 10.542 9.836 9.243 8.737 8.302 7.925 7.595 7.304 7.047 6.817 6.612 6.427 6.260 6.109 5.845 5.798 5.752 5.708 5.665 5.623 5.583 5.544 5.507 5.470 5.434 5.400 5.366 5.334 5.302 5.271 5.241 5.212 5.184 5.156 5.129 11.304 10.452 9.751 9.162 8.661 8.230 7.856 7.530 7.242 6.988 6.761 6.559 6.376 6.212 6.063 5.804 5.758 5.713 5.670 5.628 5.588 5.548 5.510 5.474 5.438 5.404 5.370 5.338 5.306 5.275 5.246 5.217 5.189 5.161 5.135 5.109 11.212 10.363 9.666 9.082 8.585 8.158 7.788 7.465 7.181 6.929 6.705 6.505 6.326 6.164 6.017 5.763 5.717 5.673 5.631 5.590 5.550 5.512 5.475 5.439 5.404 5.371 5.338 5.306 5.276 5.246 5.217 5.189 5.161 5.135 5.109 5.084 11.120 10.274 9.582 9.002 8.510 8.087 7.720 7.401 7.119 6.871 6.650 6.452 6.275 6.115 5.971 5.721 5.676 5.633 5.591 5.551 5.512 5.474 5.438 5.403 5.369 5.336 5.304 5.273 5.243 5.214 5.186 5.159 5.132 5.106 5.081 5.057 11.029 10.186 9.498 8.923 8.435 8.016 7.653 7.337 7.058 6.813 6.594 6.399 6.224 6.067 5.925 5.678 5.634 5.592 5.551 5.511 5.473 5.436 5.401 5.366 5.333 5.301 5.270 5.239 5.210 5.182 5.154 5.127 5.101 5.076 5.052 5.028 99999.999 10.099 9.415 8.844 8.360 7.946 7.586 7.273 6.998 6.755 6.539 6.346 6.174 6.019 5.878 5.636 5.593 5.551 5.511 5.472 5.434 5.398 5.363 5.329 5.296 5.265 5.234 5.205 5.176 5.148 5.121 5.095 5.069 5.045 5.021 4.998 FeOH+2 FeOH(+2) P-T:All Charge = 2. Radius(Å) = 2.75 Alk. = 0.000 Ref: Shock07 3 1.000 11 0.500 2 0.250 31 -7.138 -6.285 -5.530 -4.858 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -7.138 -6.285 -5.530 -4.858 -4.254 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -7.139 -6.286 -5.531 -4.858 -4.254 -3.707 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -7.139 -6.287 -5.532 -4.859 -4.255 -3.707 -3.208 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -7.141 -6.288 -5.533 -4.860 -4.256 -3.709 -3.209 -2.750 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -7.143 -6.290 -5.535 -4.862 -4.258 -3.710 -3.211 -2.752 -2.327 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -7.147 -6.294 -5.538 -4.865 -4.261 -3.713 -3.214 -2.755 -2.330 -1.935 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -7.152 -6.298 -5.543 -4.870 -4.265 -3.717 -3.217 -2.758 -2.334 -1.938 -1.568 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -7.159 -6.305 -5.549 -4.876 -4.271 -3.723 -3.223 -2.763 -2.339 -1.943 -1.573 -1.222 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -7.168 -6.314 -5.558 -4.884 -4.278 -3.730 -3.230 -2.770 -2.345 -1.950 -1.579 -1.229 -0.894 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -7.180 -6.326 -5.569 -4.894 -4.288 -3.739 -3.239 -2.779 -2.354 -1.958 -1.588 -1.238 -0.904 -0.576 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -7.196 -6.341 -5.583 -4.908 -4.301 -3.752 -3.251 -2.790 -2.365 -1.969 -1.599 -1.250 -0.917 -0.593 -0.256 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -7.208 -6.352 -5.594 -4.918 -4.311 -3.761 -3.260 -2.799 -2.374 -1.978 -1.608 -1.259 -0.926 -0.605 -0.280 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -7.225 -6.369 -5.610 -4.933 -4.325 -3.775 -3.273 -2.812 -2.386 -1.990 -1.620 -1.271 -0.940 -0.621 -0.305 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -7.243 -6.386 -5.626 -4.948 -4.339 -3.788 -3.286 -2.824 -2.398 -2.002 -1.632 -1.283 -0.953 -0.636 -0.325 0.490 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -7.260 -6.402 -5.641 -4.963 -4.353 -3.802 -3.299 -2.837 -2.411 -2.014 -1.644 -1.296 -0.966 -0.650 -0.343 0.315 0.503 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -7.278 -6.419 -5.657 -4.978 -4.368 -3.815 -3.312 -2.849 -2.423 -2.026 -1.656 -1.308 -0.978 -0.664 -0.359 0.259 0.401 0.562 0.749 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -7.295 -6.435 -5.673 -4.992 -4.382 -3.829 -3.324 -2.862 -2.435 -2.038 -1.668 -1.319 -0.990 -0.677 -0.374 0.224 0.351 0.486 0.633 0.793 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -7.312 -6.452 -5.688 -5.007 -4.396 -3.842 -3.337 -2.874 -2.447 -2.050 -1.679 -1.331 -1.002 -0.689 -0.389 0.197 0.317 0.441 0.570 0.707 0.852 1.005 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -7.329 -6.468 -5.704 -5.022 -4.409 -3.855 -3.350 -2.886 -2.459 -2.061 -1.691 -1.343 -1.014 -0.702 -0.402 0.175 0.291 0.408 0.529 0.653 0.782 0.917 1.056 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -7.346 -6.485 -5.719 -5.036 -4.423 -3.868 -3.363 -2.899 -2.471 -2.073 -1.702 -1.354 -1.026 -0.714 -0.416 0.155 0.268 0.382 0.497 0.614 0.734 0.858 0.984 1.114 1.245 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -7.364 -6.501 -5.735 -5.051 -4.437 -3.882 -3.375 -2.911 -2.482 -2.085 -1.714 -1.366 -1.037 -0.726 -0.428 0.138 0.249 0.360 0.471 0.584 0.698 0.814 0.933 1.053 1.175 1.298 1.421 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -7.381 -6.517 -5.750 -5.066 -4.451 -3.895 -3.388 -2.923 -2.494 -2.096 -1.725 -1.377 -1.049 -0.738 -0.441 0.122 0.231 0.340 0.449 0.559 0.669 0.780 0.893 1.007 1.122 1.238 1.355 1.471 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -7.398 -6.534 -5.765 -5.080 -4.465 -3.908 -3.400 -2.935 -2.506 -2.108 -1.736 -1.388 -1.060 -0.749 -0.453 0.107 0.215 0.323 0.430 0.537 0.644 0.752 0.860 0.970 1.080 1.190 1.302 1.413 1.524 1.634 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -7.415 -6.550 -5.781 -5.095 -4.478 -3.921 -3.413 -2.947 -2.517 -2.119 -1.747 -1.399 -1.071 -0.761 -0.465 0.092 0.200 0.306 0.412 0.517 0.623 0.728 0.833 0.939 1.045 1.152 1.258 1.365 1.472 1.578 1.683 99999.999 99999.999 99999.999 99999.999 99999.999 -7.432 -6.566 -5.796 -5.109 -4.492 -3.934 -3.425 -2.959 -2.529 -2.130 -1.758 -1.410 -1.082 -0.772 -0.477 0.078 0.185 0.291 0.395 0.499 0.603 0.706 0.809 0.912 1.016 1.119 1.222 1.326 1.429 1.532 1.633 1.734 1.834 99999.999 99999.999 99999.999 -7.449 -6.582 -5.811 -5.123 -4.506 -3.947 -3.438 -2.971 -2.541 -2.141 -1.769 -1.421 -1.093 -0.783 -0.488 0.065 0.171 0.276 0.380 0.483 0.585 0.687 0.788 0.889 0.990 1.091 1.191 1.292 1.392 1.492 1.591 1.689 1.787 1.883 99999.999 99999.999 -7.466 -6.598 -5.826 -5.138 -4.519 -3.960 -3.450 -2.983 -2.552 -2.153 -1.780 -1.432 -1.104 -0.794 -0.499 0.052 0.158 0.262 0.365 0.467 0.569 0.669 0.769 0.868 0.967 1.066 1.164 1.263 1.360 1.458 1.554 1.650 1.745 1.839 1.932 2.024 -7.483 -6.614 -5.841 -5.152 -4.533 -3.973 -3.463 -2.995 -2.564 -2.164 -1.791 -1.443 -1.115 -0.805 -0.510 0.040 0.145 0.249 0.351 0.453 0.553 0.652 0.751 0.849 0.947 1.044 1.140 1.237 1.332 1.427 1.522 1.616 1.709 1.801 1.892 1.982 -7.650 -6.773 -5.991 -5.293 -4.666 -4.100 -3.584 -3.111 -2.676 -2.273 -1.898 -1.547 -1.218 -0.908 -0.615 -0.071 0.032 0.133 0.233 0.331 0.427 0.522 0.615 0.708 0.799 0.888 0.977 1.065 1.151 1.237 1.321 1.405 1.487 1.569 1.649 1.729 -7.815 -6.929 -6.138 -5.431 -4.797 -4.224 -3.702 -3.225 -2.785 -2.379 -2.000 -1.647 -1.317 -1.005 -0.711 -0.168 -0.066 0.035 0.133 0.230 0.326 0.419 0.511 0.602 0.691 0.779 0.865 0.950 1.034 1.117 1.198 1.279 1.358 1.436 1.514 1.590 -7.978 -7.083 -6.282 -5.567 -4.925 -4.345 -3.818 -3.336 -2.892 -2.481 -2.100 -1.744 -1.411 -1.098 -0.803 -0.258 -0.156 -0.056 0.043 0.140 0.235 0.328 0.419 0.509 0.598 0.685 0.771 0.855 0.938 1.019 1.100 1.179 1.257 1.334 1.410 1.485 -8.139 -7.234 -6.424 -5.700 -5.051 -4.465 -3.932 -3.444 -2.996 -2.582 -2.197 -1.839 -1.503 -1.188 -0.891 -0.344 -0.241 -0.141 -0.042 0.055 0.150 0.243 0.335 0.424 0.513 0.600 0.685 0.769 0.852 0.933 1.013 1.092 1.170 1.246 1.321 1.396 -8.299 -7.384 -6.564 -5.832 -5.175 -4.582 -4.044 -3.551 -3.098 -2.680 -2.292 -1.931 -1.592 -1.275 -0.976 -0.426 -0.323 -0.222 -0.123 -0.026 0.069 0.163 0.254 0.344 0.433 0.520 0.605 0.689 0.772 0.853 0.933 1.012 1.090 1.166 1.241 1.315 -8.457 -7.532 -6.702 -5.962 -5.298 -4.698 -4.154 -3.656 -3.199 -2.777 -2.386 -2.021 -1.680 -1.360 -1.059 -0.506 -0.403 -0.301 -0.202 -0.104 -0.008 0.085 0.178 0.268 0.357 0.444 0.530 0.614 0.697 0.778 0.858 0.937 1.015 1.091 1.166 1.240 -8.614 -7.679 -6.840 -6.090 -5.419 -4.813 -4.263 -3.760 -3.299 -2.872 -2.477 -2.110 -1.766 -1.444 -1.141 -0.584 -0.480 -0.378 -0.278 -0.180 -0.083 0.011 0.103 0.194 0.283 0.371 0.457 0.541 0.625 0.706 0.787 0.866 0.943 1.020 1.095 1.169 99999.999 -7.824 -6.975 -6.218 -5.539 -4.926 -4.370 -3.863 -3.397 -2.967 -2.568 -2.197 -1.851 -1.526 -1.221 -0.660 -0.555 -0.453 -0.352 -0.253 -0.157 -0.062 0.031 0.123 0.212 0.300 0.386 0.471 0.555 0.637 0.717 0.797 0.875 0.952 1.027 1.102 FeO2- FeO2(-1) P-T:All Charge =-1. Radius(Å) = 1.81 Alk. = 0.000 Ref: Shock07 5 -2.875 1 -0.125 6 1.000 11 1.500 2 0.125 4 33.514 30.420 27.905 25.828 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.514 30.420 27.905 25.828 24.092 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.514 30.420 27.905 25.828 24.092 22.627 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.514 30.420 27.905 25.828 24.092 22.626 21.380 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.514 30.420 27.905 25.828 24.092 22.626 21.380 20.313 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.513 30.419 27.904 25.827 24.091 22.626 21.380 20.313 19.397 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.513 30.419 27.904 25.827 24.091 22.626 21.379 20.312 19.396 18.607 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.511 30.418 27.903 25.826 24.090 22.625 21.378 20.312 19.395 18.606 17.927 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.510 30.417 27.902 25.825 24.089 22.624 21.378 20.311 19.394 18.605 17.925 17.347 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.508 30.415 27.901 25.824 24.088 22.623 21.376 20.309 19.392 18.602 17.922 17.342 16.867 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.505 30.413 27.899 25.823 24.087 22.621 21.375 20.308 19.390 18.600 17.919 17.337 16.854 16.516 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.501 30.410 27.897 25.820 24.084 22.619 21.372 20.305 19.388 18.597 17.915 17.330 16.842 16.472 16.400 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.498 30.408 27.895 25.818 24.083 22.617 21.371 20.303 19.385 18.594 17.911 17.326 16.834 16.449 16.250 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.493 30.404 27.892 25.816 24.080 22.615 21.368 20.300 19.382 18.590 17.907 17.320 16.824 16.425 16.149 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.488 30.401 27.889 25.813 24.077 22.612 21.365 20.297 19.379 18.587 17.903 17.315 16.816 16.409 16.097 19.161 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.483 30.397 27.885 25.810 24.074 22.609 21.362 20.294 19.376 18.583 17.899 17.310 16.810 16.396 16.066 16.982 17.957 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.478 30.393 27.882 25.807 24.071 22.606 21.359 20.291 19.372 18.579 17.894 17.305 16.804 16.387 16.048 16.416 16.791 17.440 18.420 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.473 30.389 27.879 25.804 24.068 22.603 21.356 20.288 19.369 18.576 17.890 17.300 16.798 16.378 16.035 16.134 16.317 16.628 17.110 17.782 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.468 30.385 27.875 25.800 24.065 22.600 21.353 20.285 19.366 18.572 17.886 17.296 16.792 16.371 16.025 15.956 16.051 16.219 16.482 16.862 17.363 17.956 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.463 30.381 27.871 25.797 24.062 22.597 21.350 20.282 19.362 18.568 17.882 17.291 16.786 16.364 16.016 15.831 15.875 15.968 16.121 16.349 16.659 17.052 17.512 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.457 30.377 27.868 25.793 24.058 22.593 21.346 20.278 19.359 18.564 17.878 17.286 16.781 16.357 16.008 15.737 15.749 15.796 15.885 16.026 16.224 16.484 16.805 17.175 17.576 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.451 30.372 27.864 25.790 24.055 22.590 21.343 20.275 19.355 18.561 17.874 17.281 16.775 16.349 15.999 15.663 15.652 15.669 15.717 15.803 15.932 16.106 16.329 16.597 16.903 17.235 17.581 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.446 30.368 27.860 25.786 24.051 22.586 21.340 20.271 19.352 18.557 17.869 17.276 16.769 16.341 15.990 15.603 15.575 15.570 15.591 15.640 15.722 15.840 15.995 16.188 16.416 16.675 16.956 17.251 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.440 30.363 27.856 25.782 24.048 22.583 21.336 20.268 19.348 18.553 17.865 17.272 16.763 16.334 15.980 15.552 15.512 15.491 15.491 15.515 15.564 15.642 15.750 15.888 16.058 16.256 16.478 16.720 16.975 17.237 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.434 30.359 27.852 25.779 24.044 22.579 21.333 20.264 19.344 18.549 17.861 17.267 16.757 16.325 15.969 15.509 15.459 15.426 15.411 15.415 15.441 15.489 15.563 15.662 15.787 15.937 16.111 16.305 16.515 16.738 16.969 99999.999 99999.999 99999.999 99999.999 99999.999 33.428 30.354 27.847 25.775 24.040 22.576 21.329 20.261 19.341 18.545 17.857 17.261 16.750 16.317 15.957 15.472 15.414 15.371 15.344 15.333 15.341 15.368 15.416 15.485 15.576 15.690 15.824 15.978 16.149 16.334 16.531 16.736 16.947 99999.999 99999.999 99999.999 33.422 30.349 27.843 25.771 24.036 22.572 21.325 20.257 19.337 18.541 17.852 17.256 16.744 16.308 15.945 15.440 15.375 15.324 15.287 15.265 15.259 15.269 15.297 15.343 15.409 15.493 15.596 15.717 15.855 16.007 16.172 16.347 16.530 16.719 99999.999 99999.999 33.416 30.344 27.839 25.767 24.033 22.568 21.321 20.253 19.333 18.537 17.848 17.251 16.737 16.300 15.933 15.411 15.341 15.283 15.238 15.207 15.189 15.187 15.199 15.227 15.272 15.334 15.412 15.506 15.616 15.740 15.876 16.024 16.181 16.346 16.516 16.692 33.410 30.339 27.834 25.762 24.029 22.564 21.318 20.249 19.329 18.533 17.844 17.246 16.731 16.291 15.921 15.385 15.310 15.247 15.196 15.157 15.130 15.117 15.117 15.131 15.159 15.203 15.260 15.333 15.420 15.519 15.632 15.755 15.888 16.030 16.179 16.333 33.344 30.285 27.786 25.717 23.986 22.523 21.277 20.209 19.289 18.492 17.800 17.199 16.676 16.223 15.832 15.219 15.121 15.031 14.948 14.873 14.804 14.743 14.689 14.642 14.602 14.568 14.541 14.521 14.507 14.499 14.497 14.502 14.513 14.529 14.550 14.577 33.272 30.225 27.732 25.667 23.938 22.477 21.232 20.165 19.245 18.449 17.756 17.153 16.627 16.168 15.769 15.126 15.019 14.920 14.826 14.739 14.658 14.582 14.512 14.448 14.388 14.334 14.284 14.240 14.199 14.164 14.132 14.104 14.081 14.061 14.045 14.032 33.197 30.161 27.675 25.614 23.887 22.428 21.184 20.118 19.200 18.404 17.711 17.108 16.580 16.119 15.716 15.058 14.948 14.843 14.745 14.653 14.565 14.484 14.407 14.335 14.268 14.205 14.146 14.092 14.041 13.995 13.951 13.911 13.875 13.841 13.811 13.783 33.118 30.095 27.614 25.558 23.834 22.376 21.135 20.070 19.152 18.357 17.665 17.062 16.534 16.072 15.667 15.002 14.889 14.783 14.682 14.587 14.497 14.412 14.331 14.256 14.185 14.118 14.055 13.995 13.940 13.888 13.839 13.793 13.751 13.711 13.674 13.640 33.036 30.025 27.552 25.499 23.779 22.323 21.083 20.020 19.103 18.309 17.618 17.016 16.488 16.026 15.620 14.951 14.838 14.730 14.628 14.531 14.439 14.352 14.270 14.193 14.119 14.050 13.985 13.923 13.865 13.810 13.758 13.710 13.664 13.621 13.581 13.543 32.953 29.955 27.488 25.439 23.722 22.269 21.031 19.969 19.054 18.261 17.571 16.969 16.442 15.980 15.574 14.904 14.790 14.681 14.578 14.481 14.388 14.300 14.217 14.138 14.064 13.993 13.926 13.863 13.804 13.747 13.694 13.644 13.596 13.552 13.510 13.470 32.868 29.882 27.422 25.378 23.664 22.214 20.978 19.918 19.004 18.212 17.523 16.922 16.396 15.934 15.529 14.858 14.744 14.635 14.532 14.434 14.341 14.252 14.169 14.089 14.014 13.943 13.875 13.811 13.751 13.693 13.639 13.588 13.540 13.494 13.451 13.410 99999.999 29.809 27.356 25.316 23.606 22.158 20.924 19.866 18.953 18.163 17.475 16.875 16.349 15.889 15.484 14.814 14.699 14.590 14.487 14.389 14.296 14.207 14.123 14.043 13.968 13.896 13.828 13.763 13.702 13.645 13.590 13.538 13.489 13.443 13.400 13.358 FeO2- FeO2(-1) P-T:All Charge =-1. Radius(Å) = 1.81 Alk. = 0.000 Ref: Shock07 4 -3.000 1 1.000 11 1.500 2 0.250 31 14.502 13.130 12.100 11.314 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.502 13.130 12.100 11.314 10.711 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.502 13.130 12.100 11.314 10.711 10.249 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.501 13.130 12.099 11.313 10.710 10.249 9.900 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.500 13.129 12.099 11.312 10.709 10.248 9.899 9.641 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.499 13.127 12.097 11.311 10.708 10.247 9.898 9.640 9.458 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.496 13.125 12.095 11.309 10.707 10.245 9.896 9.638 9.456 9.339 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.493 13.122 12.093 11.307 10.704 10.243 9.894 9.636 9.453 9.336 9.278 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.488 13.118 12.089 11.303 10.701 10.240 9.890 9.632 9.449 9.332 9.272 9.273 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.482 13.113 12.084 11.299 10.696 10.235 9.886 9.627 9.444 9.326 9.265 9.263 9.335 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.474 13.106 12.077 11.292 10.690 10.229 9.880 9.621 9.438 9.318 9.256 9.250 9.313 9.506 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.463 13.096 12.069 11.284 10.682 10.221 9.872 9.613 9.429 9.309 9.245 9.236 9.289 9.442 9.917 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.454 13.089 12.062 11.278 10.676 10.215 9.866 9.607 9.423 9.301 9.237 9.225 9.273 9.406 9.733 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.442 13.078 12.052 11.268 10.667 10.206 9.857 9.598 9.413 9.291 9.225 9.211 9.252 9.366 9.598 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.430 13.067 12.042 11.259 10.658 10.197 9.848 9.589 9.404 9.281 9.213 9.197 9.234 9.334 9.520 13.826 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.417 13.057 12.032 11.250 10.649 10.189 9.840 9.580 9.394 9.271 9.202 9.184 9.217 9.309 9.468 11.380 12.645 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.405 13.046 12.022 11.240 10.640 10.180 9.831 9.571 9.385 9.261 9.191 9.171 9.201 9.287 9.431 10.736 11.327 12.224 13.500 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.392 13.034 12.012 11.231 10.630 10.171 9.822 9.562 9.376 9.251 9.180 9.159 9.187 9.267 9.401 10.408 10.785 11.301 12.008 12.930 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.379 13.023 12.002 11.221 10.621 10.162 9.813 9.553 9.367 9.241 9.170 9.147 9.173 9.249 9.376 10.198 10.475 10.830 11.290 11.878 12.603 13.436 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.366 13.012 11.992 11.211 10.612 10.153 9.804 9.544 9.357 9.232 9.159 9.135 9.159 9.232 9.354 10.048 10.267 10.538 10.873 11.288 11.795 12.394 13.070 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.353 13.001 11.981 11.201 10.603 10.144 9.795 9.535 9.348 9.222 9.149 9.124 9.145 9.215 9.334 9.933 10.115 10.334 10.597 10.913 11.292 11.738 12.251 12.820 13.424 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.340 12.989 11.971 11.192 10.593 10.134 9.786 9.526 9.339 9.212 9.138 9.112 9.132 9.199 9.314 9.841 9.997 10.181 10.397 10.652 10.951 11.300 11.700 12.150 12.641 13.161 13.696 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.327 12.978 11.960 11.182 10.584 10.125 9.777 9.517 9.330 9.203 9.128 9.101 9.119 9.183 9.294 9.764 9.902 10.061 10.245 10.458 10.705 10.988 11.311 11.674 12.075 12.509 12.966 13.437 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.314 12.967 11.950 11.172 10.574 10.116 9.768 9.508 9.321 9.193 9.118 9.090 9.106 9.167 9.274 9.699 9.823 9.963 10.124 10.307 10.516 10.754 11.023 11.324 11.657 12.020 12.408 12.816 13.236 13.663 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.301 12.955 11.939 11.162 10.565 10.107 9.759 9.499 9.312 9.184 9.108 9.079 9.093 9.151 9.254 9.643 9.755 9.881 10.024 10.186 10.368 10.572 10.801 11.057 11.339 11.647 11.978 12.330 12.699 13.078 13.465 99999.999 99999.999 99999.999 99999.999 99999.999 14.288 12.943 11.928 11.152 10.555 10.097 9.750 9.490 9.302 9.174 9.098 9.067 9.080 9.135 9.234 9.594 9.696 9.811 9.940 10.085 10.246 10.426 10.626 10.847 11.090 11.355 11.641 11.947 12.270 12.606 12.952 13.305 13.661 99999.999 99999.999 99999.999 14.274 12.932 11.918 11.142 10.546 10.088 9.741 9.481 9.293 9.165 9.088 9.056 9.067 9.119 9.214 9.550 9.645 9.751 9.868 9.999 10.144 10.305 10.482 10.677 10.890 11.122 11.372 11.640 11.924 12.222 12.531 12.849 13.173 13.501 99999.999 99999.999 14.261 12.920 11.907 11.132 10.536 10.079 9.731 9.472 9.284 9.156 9.078 9.045 9.054 9.104 9.194 9.511 9.599 9.697 9.806 9.926 10.058 10.203 10.362 10.536 10.726 10.932 11.153 11.390 11.642 11.907 12.184 12.470 12.764 13.064 13.368 13.674 14.247 12.908 11.896 11.122 10.526 10.069 9.722 9.463 9.275 9.146 9.068 9.035 9.042 9.089 9.175 9.475 9.558 9.649 9.750 9.861 9.983 10.116 10.261 10.418 10.589 10.774 10.972 11.184 11.409 11.647 11.895 12.154 12.420 12.694 12.972 13.255 14.109 12.788 11.786 11.018 10.428 9.975 9.630 9.372 9.184 9.055 8.974 8.934 8.931 8.961 9.021 9.228 9.283 9.342 9.406 9.474 9.546 9.623 9.705 9.791 9.881 9.977 10.076 10.181 10.289 10.403 10.521 10.643 10.769 10.899 11.034 11.172 13.967 12.663 11.673 10.912 10.327 9.878 9.536 9.280 9.094 8.965 8.883 8.841 8.833 8.855 8.904 9.074 9.118 9.166 9.216 9.270 9.326 9.386 9.448 9.513 9.581 9.651 9.724 9.799 9.877 9.957 10.039 10.124 10.210 10.298 10.388 10.480 13.822 12.537 11.557 10.805 10.225 9.780 9.442 9.188 9.004 8.876 8.794 8.752 8.742 8.761 8.804 8.955 8.994 9.036 9.080 9.127 9.177 9.228 9.282 9.338 9.396 9.455 9.517 9.580 9.645 9.712 9.780 9.849 9.920 9.992 10.065 10.139 13.675 12.409 11.440 10.696 10.122 9.682 9.347 9.096 8.914 8.788 8.707 8.665 8.655 8.672 8.713 8.854 8.890 8.929 8.970 9.013 9.059 9.106 9.155 9.207 9.259 9.314 9.370 9.427 9.486 9.545 9.607 9.669 9.732 9.796 9.861 9.927 13.526 12.279 11.322 10.586 10.018 9.583 9.252 9.004 8.824 8.700 8.621 8.580 8.570 8.587 8.626 8.762 8.797 8.834 8.874 8.915 8.958 9.003 9.050 9.098 9.148 9.199 9.252 9.306 9.361 9.418 9.475 9.533 9.592 9.652 9.713 9.774 13.375 12.149 11.204 10.475 9.914 9.484 9.157 8.913 8.735 8.613 8.536 8.496 8.487 8.504 8.544 8.677 8.711 8.747 8.786 8.826 8.868 8.911 8.957 9.003 9.052 9.101 9.152 9.204 9.257 9.311 9.366 9.422 9.479 9.537 9.595 9.654 13.224 12.017 11.085 10.365 9.810 9.385 9.062 8.821 8.647 8.527 8.451 8.413 8.405 8.423 8.463 8.596 8.630 8.666 8.703 8.743 8.784 8.827 8.871 8.917 8.964 9.013 9.062 9.113 9.165 9.218 9.272 9.326 9.382 9.438 9.495 9.552 99999.999 11.886 10.965 10.254 9.706 9.286 8.968 8.730 8.559 8.441 8.368 8.331 8.325 8.344 8.385 8.518 8.552 8.587 8.625 8.664 8.705 8.747 8.791 8.837 8.883 8.931 8.980 9.030 9.081 9.133 9.186 9.240 9.295 9.350 9.406 9.462 HFeO2,aq HFeO2(+0) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 5 -1.875 1 -0.125 6 1.000 11 1.500 2 0.125 4 23.284 20.818 18.861 17.279 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.284 20.818 18.861 17.279 15.981 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.284 20.818 18.861 17.279 15.981 14.904 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.284 20.818 18.861 17.279 15.981 14.904 13.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.284 20.818 18.861 17.279 15.981 14.904 14.000 13.233 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.284 20.819 18.862 17.280 15.982 14.905 14.001 13.234 12.575 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.285 20.819 18.863 17.281 15.983 14.906 14.002 13.235 12.577 12.004 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.285 20.820 18.864 17.282 15.984 14.908 14.004 13.238 12.580 12.007 11.497 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.286 20.821 18.865 17.283 15.986 14.910 14.007 13.241 12.584 12.012 11.504 11.039 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.287 20.823 18.867 17.285 15.989 14.913 14.010 13.245 12.589 12.019 11.513 11.051 10.618 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.288 20.824 18.869 17.288 15.992 14.916 14.014 13.250 12.596 12.027 11.525 11.067 10.640 10.237 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.289 20.827 18.872 17.291 15.995 14.920 14.020 13.257 12.604 12.038 11.539 11.088 10.668 10.268 9.918 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.290 20.828 18.874 17.293 15.998 14.924 14.024 13.262 12.610 12.046 11.549 11.102 10.689 10.295 9.896 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.291 20.830 18.876 17.297 16.002 14.928 14.029 13.268 12.618 12.056 11.564 11.123 10.719 10.336 9.928 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.292 20.832 18.879 17.300 16.005 14.932 14.034 13.275 12.626 12.067 11.577 11.142 10.747 10.376 9.981 11.874 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.293 20.834 18.881 17.302 16.008 14.936 14.039 13.281 12.634 12.076 11.590 11.160 10.773 10.414 10.039 10.613 11.145 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.293 20.836 18.883 17.305 16.012 14.940 14.044 13.287 12.641 12.086 11.603 11.178 10.798 10.450 10.097 10.313 10.497 10.828 11.286 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.294 20.837 18.885 17.307 16.014 14.944 14.048 13.292 12.648 12.094 11.614 11.193 10.821 10.484 10.151 10.185 10.259 10.402 10.631 10.931 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.294 20.838 18.887 17.309 16.017 14.947 14.052 13.297 12.655 12.103 11.625 11.208 10.842 10.514 10.200 10.119 10.143 10.206 10.320 10.488 10.700 10.922 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.294 20.839 18.888 17.312 16.020 14.950 14.056 13.302 12.661 12.111 11.636 11.222 10.861 10.542 10.245 10.083 10.079 10.102 10.156 10.247 10.376 10.534 10.702 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.293 20.840 18.890 17.313 16.022 14.953 14.060 13.307 12.667 12.119 11.645 11.235 10.878 10.567 10.284 10.062 10.042 10.041 10.062 10.109 10.183 10.284 10.406 10.538 10.665 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.293 20.840 18.891 17.315 16.024 14.956 14.064 13.312 12.673 12.126 11.655 11.247 10.894 10.589 10.317 10.051 10.020 10.004 10.005 10.024 10.064 10.125 10.207 10.304 10.411 10.518 10.619 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.292 20.841 18.892 17.317 16.026 14.959 14.067 13.316 12.678 12.133 11.664 11.259 10.909 10.608 10.346 10.046 10.008 9.982 9.969 9.970 9.987 10.022 10.073 10.141 10.221 10.309 10.402 10.493 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.291 20.841 18.893 17.318 16.028 14.961 14.070 13.320 12.683 12.139 11.672 11.269 10.922 10.625 10.370 10.046 10.003 9.969 9.947 9.936 9.938 9.953 9.983 10.027 10.084 10.152 10.227 10.308 10.392 10.477 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.290 20.841 18.894 17.319 16.030 14.963 14.073 13.324 12.688 12.146 11.680 11.279 10.934 10.640 10.389 10.048 10.001 9.963 9.933 9.914 9.905 9.907 9.922 9.948 9.986 10.035 10.094 10.160 10.233 10.310 10.390 99999.999 99999.999 99999.999 99999.999 99999.999 23.289 20.841 18.894 17.320 16.032 14.966 14.076 13.328 12.693 12.152 11.687 11.288 10.945 10.653 10.406 10.053 10.003 9.961 9.926 9.901 9.884 9.877 9.879 9.892 9.916 9.949 9.993 10.045 10.104 10.170 10.242 10.319 10.401 99999.999 99999.999 99999.999 23.288 20.841 18.895 17.321 16.033 14.968 14.079 13.331 12.698 12.157 11.694 11.296 10.955 10.664 10.419 10.059 10.007 9.962 9.924 9.893 9.871 9.856 9.850 9.853 9.866 9.887 9.917 9.956 10.003 10.058 10.119 10.186 10.259 10.339 99999.999 99999.999 23.287 20.841 18.895 17.322 16.034 14.969 14.081 13.335 12.702 12.163 11.701 11.305 10.965 10.675 10.430 10.066 10.012 9.965 9.924 9.890 9.863 9.843 9.831 9.826 9.830 9.842 9.861 9.889 9.925 9.968 10.019 10.076 10.140 10.210 10.286 10.370 23.285 20.840 18.896 17.323 16.036 14.971 14.084 13.338 12.706 12.168 11.708 11.312 10.974 10.685 10.441 10.074 10.019 9.970 9.927 9.890 9.860 9.836 9.819 9.808 9.805 9.809 9.820 9.839 9.865 9.898 9.939 9.986 10.040 10.101 10.168 10.242 23.262 20.830 18.892 17.324 16.041 14.982 14.100 13.361 12.738 12.210 11.760 11.376 11.048 10.769 10.532 10.165 10.107 10.054 10.004 9.959 9.917 9.880 9.846 9.815 9.789 9.765 9.745 9.728 9.715 9.705 9.698 9.695 9.695 9.698 9.705 9.715 23.229 20.810 18.879 17.316 16.037 14.983 14.106 13.373 12.756 12.236 11.795 11.420 11.102 10.831 10.603 10.250 10.193 10.141 10.093 10.048 10.007 9.970 9.935 9.904 9.875 9.849 9.825 9.804 9.786 9.769 9.755 9.742 9.732 9.724 9.717 9.712 23.188 20.782 18.858 17.301 16.027 14.976 14.104 13.375 12.765 12.251 11.817 11.451 11.140 10.878 10.657 10.319 10.265 10.215 10.170 10.127 10.089 10.053 10.021 9.991 9.964 9.939 9.917 9.897 9.879 9.863 9.849 9.837 9.826 9.816 9.808 9.802 23.140 20.749 18.832 17.280 16.010 14.964 14.095 13.372 12.766 12.258 11.830 11.470 11.167 10.912 10.698 10.374 10.323 10.276 10.232 10.193 10.157 10.123 10.093 10.066 10.041 10.019 9.999 9.982 9.966 9.952 9.940 9.929 9.920 9.913 9.906 9.901 23.087 20.711 18.802 17.255 15.989 14.947 14.082 13.363 12.761 12.258 11.836 11.482 11.184 10.936 10.729 10.417 10.368 10.324 10.283 10.246 10.212 10.181 10.154 10.129 10.107 10.087 10.069 10.054 10.041 10.029 10.019 10.011 10.005 9.999 9.995 9.992 23.031 20.670 18.768 17.226 15.965 14.926 14.066 13.350 12.752 12.253 11.836 11.486 11.195 10.952 10.751 10.450 10.404 10.362 10.323 10.288 10.257 10.228 10.203 10.180 10.160 10.143 10.128 10.114 10.103 10.094 10.087 10.081 10.076 10.073 10.072 10.071 22.972 20.625 18.731 17.194 15.938 14.903 14.046 13.333 12.740 12.244 11.831 11.486 11.199 10.961 10.765 10.476 10.431 10.391 10.355 10.322 10.293 10.266 10.243 10.222 10.204 10.189 10.176 10.165 10.155 10.148 10.143 10.139 10.137 10.136 10.136 10.138 99999.999 20.579 18.692 17.160 15.908 14.877 14.023 13.314 12.724 12.232 11.823 11.482 11.199 10.966 10.774 10.494 10.452 10.414 10.379 10.348 10.321 10.296 10.275 10.256 10.240 10.226 10.215 10.205 10.198 10.193 10.189 10.187 10.187 10.188 10.190 10.194 HFeO2,aq HFeO2(+0) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 4 -2.000 1 1.000 11 1.500 2 0.250 31 4.271 3.528 3.056 2.764 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.271 3.528 3.056 2.764 2.600 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.271 3.528 3.056 2.764 2.600 2.526 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.271 3.528 3.056 2.764 2.599 2.526 2.519 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.270 3.527 3.055 2.764 2.599 2.526 2.519 2.561 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.270 3.527 3.055 2.764 2.599 2.526 2.519 2.561 2.636 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.268 3.526 3.054 2.763 2.599 2.526 2.519 2.561 2.637 2.736 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.267 3.525 3.053 2.762 2.598 2.526 2.520 2.562 2.638 2.737 2.848 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.265 3.523 3.052 2.761 2.597 2.525 2.520 2.562 2.639 2.739 2.851 2.965 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.261 3.520 3.050 2.760 2.596 2.525 2.520 2.563 2.641 2.742 2.856 2.972 3.086 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.257 3.517 3.047 2.758 2.595 2.524 2.520 2.564 2.643 2.746 2.862 2.981 3.098 3.227 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.252 3.513 3.044 2.755 2.593 2.523 2.519 2.565 2.645 2.750 2.869 2.993 3.115 3.238 3.434 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.247 3.509 3.041 2.753 2.591 2.522 2.519 2.565 2.647 2.753 2.874 3.001 3.128 3.252 3.379 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.241 3.504 3.037 2.749 2.589 2.520 2.518 2.566 2.649 2.757 2.881 3.013 3.147 3.276 3.377 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.234 3.499 3.033 2.746 2.586 2.518 2.518 2.566 2.651 2.761 2.888 3.024 3.164 3.302 3.404 6.539 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.227 3.493 3.028 2.742 2.583 2.516 2.517 2.566 2.652 2.764 2.894 3.034 3.181 3.327 3.441 5.011 5.832 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.220 3.488 3.023 2.738 2.580 2.514 2.515 2.566 2.654 2.767 2.899 3.044 3.196 3.350 3.480 4.632 5.033 5.612 6.365 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.213 3.482 3.019 2.734 2.577 2.511 2.514 2.566 2.655 2.770 2.904 3.052 3.210 3.372 3.517 4.459 4.726 5.075 5.529 6.079 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.205 3.476 3.014 2.730 2.573 2.509 2.512 2.566 2.655 2.772 2.909 3.060 3.222 3.392 3.552 4.361 4.567 4.818 5.127 5.504 5.940 6.401 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.197 3.470 3.009 2.726 2.570 2.506 2.511 2.565 2.656 2.774 2.913 3.067 3.233 3.410 3.583 4.299 4.471 4.672 4.908 5.187 5.511 5.875 6.259 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.190 3.464 3.003 2.721 2.566 2.503 2.509 2.564 2.656 2.776 2.916 3.073 3.243 3.425 3.610 4.258 4.409 4.579 4.773 4.996 5.251 5.538 5.853 6.183 6.513 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.182 3.457 2.998 2.717 2.563 2.501 2.507 2.563 2.656 2.777 2.920 3.078 3.252 3.438 3.632 4.229 4.366 4.517 4.685 4.872 5.083 5.319 5.578 5.857 6.149 6.444 6.734 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.174 3.451 2.993 2.712 2.559 2.497 2.504 2.562 2.656 2.779 2.922 3.083 3.259 3.449 3.650 4.208 4.335 4.473 4.623 4.788 4.970 5.170 5.389 5.627 5.880 6.143 6.411 6.679 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.166 3.444 2.987 2.708 2.555 2.494 2.502 2.560 2.656 2.780 2.925 3.087 3.265 3.458 3.664 4.193 4.313 4.441 4.579 4.728 4.890 5.066 5.256 5.462 5.683 5.915 6.157 6.404 6.654 6.903 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.157 3.438 2.981 2.703 2.551 2.491 2.499 2.559 2.656 2.780 2.927 3.091 3.270 3.465 3.675 4.182 4.297 4.418 4.547 4.685 4.832 4.990 5.160 5.343 5.538 5.744 5.961 6.186 6.416 6.650 6.886 99999.999 99999.999 99999.999 99999.999 99999.999 4.149 3.431 2.975 2.698 2.546 2.487 2.497 2.557 2.655 2.781 2.929 3.094 3.275 3.471 3.682 4.175 4.285 4.401 4.523 4.652 4.789 4.934 5.089 5.254 5.429 5.615 5.810 6.014 6.225 6.442 6.663 6.888 7.115 99999.999 99999.999 99999.999 4.140 3.424 2.970 2.693 2.542 2.484 2.494 2.555 2.654 2.781 2.930 3.096 3.278 3.475 3.687 4.169 4.277 4.388 4.505 4.627 4.756 4.892 5.035 5.187 5.347 5.516 5.694 5.879 6.073 6.272 6.478 6.688 6.903 7.121 99999.999 99999.999 4.131 3.417 2.964 2.688 2.538 2.480 2.491 2.553 2.653 2.781 2.931 3.099 3.282 3.479 3.691 4.166 4.270 4.379 4.492 4.609 4.731 4.860 4.994 5.135 5.284 5.440 5.603 5.774 5.951 6.136 6.326 6.522 6.723 6.928 7.138 7.351 4.122 3.410 2.957 2.682 2.533 2.476 2.488 2.551 2.652 2.781 2.932 3.101 3.284 3.482 3.694 4.164 4.266 4.372 4.481 4.595 4.712 4.835 4.962 5.096 5.235 5.380 5.532 5.690 5.855 6.026 6.202 6.385 6.572 6.765 6.962 7.163 4.028 3.333 2.892 2.625 2.483 2.434 2.453 2.524 2.634 2.773 2.933 3.111 3.303 3.507 3.720 4.174 4.269 4.365 4.462 4.560 4.659 4.760 4.861 4.964 5.068 5.174 5.280 5.388 5.498 5.609 5.721 5.835 5.951 6.069 6.188 6.309 3.924 3.248 2.819 2.561 2.426 2.384 2.410 2.488 2.605 2.752 2.922 3.108 3.308 3.519 3.738 4.198 4.292 4.387 4.483 4.579 4.676 4.774 4.871 4.969 5.068 5.166 5.265 5.364 5.463 5.562 5.662 5.762 5.861 5.961 6.061 6.161 3.813 3.158 2.740 2.491 2.364 2.328 2.361 2.445 2.569 2.723 2.900 3.095 3.302 3.520 3.746 4.215 4.311 4.408 4.505 4.602 4.700 4.798 4.896 4.994 5.092 5.190 5.288 5.386 5.483 5.581 5.678 5.775 5.871 5.967 6.063 6.158 3.697 3.063 2.658 2.418 2.298 2.269 2.307 2.398 2.528 2.688 2.872 3.073 3.288 3.512 3.744 4.225 4.323 4.422 4.521 4.620 4.719 4.818 4.918 5.017 5.116 5.215 5.314 5.413 5.512 5.610 5.707 5.805 5.901 5.998 6.093 6.188 3.577 2.964 2.572 2.341 2.229 2.206 2.251 2.347 2.482 2.649 2.838 3.046 3.266 3.497 3.736 4.228 4.328 4.428 4.529 4.630 4.731 4.832 4.933 5.034 5.135 5.236 5.337 5.437 5.537 5.637 5.736 5.835 5.933 6.030 6.127 6.223 3.454 2.863 2.484 2.262 2.158 2.141 2.191 2.293 2.434 2.605 2.800 3.013 3.240 3.476 3.720 4.223 4.325 4.428 4.531 4.633 4.736 4.839 4.943 5.045 5.148 5.251 5.353 5.455 5.557 5.658 5.759 5.859 5.959 6.058 6.157 6.255 3.328 2.761 2.393 2.181 2.084 2.074 2.130 2.237 2.383 2.559 2.759 2.977 3.209 3.451 3.700 4.213 4.317 4.422 4.526 4.631 4.736 4.841 4.945 5.050 5.155 5.259 5.363 5.467 5.570 5.673 5.775 5.877 5.979 6.080 6.180 6.280 99999.999 2.656 2.301 2.098 2.009 2.005 2.067 2.179 2.330 2.511 2.716 2.938 3.175 3.421 3.676 4.198 4.304 4.410 4.517 4.623 4.730 4.836 4.943 5.049 5.155 5.261 5.367 5.472 5.577 5.682 5.786 5.889 5.992 6.095 6.197 6.298 H2,aq H2(0) P-T:All Charge = 0. Radius(Å) = 9.99 Alk. = 0.000 Ref: Shock07 4 -0.250 1 -0.250 4 1.000 2 0.250 6 12.454 11.527 10.727 10.029 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.454 11.527 10.727 10.029 9.414 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.454 11.528 10.727 10.029 9.414 8.869 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.454 11.528 10.727 10.029 9.414 8.869 8.382 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.454 11.528 10.728 10.030 9.415 8.869 8.382 7.944 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.454 11.529 10.729 10.030 9.416 8.870 8.382 7.944 7.549 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.455 11.530 10.730 10.031 9.417 8.871 8.383 7.945 7.549 7.191 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.455 11.531 10.731 10.033 9.418 8.872 8.385 7.946 7.550 7.192 6.866 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.456 11.533 10.733 10.035 9.420 8.874 8.386 7.948 7.551 7.192 6.866 6.571 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.458 11.536 10.736 10.038 9.423 8.877 8.388 7.949 7.553 7.193 6.867 6.571 6.302 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.459 11.539 10.740 10.042 9.426 8.880 8.391 7.952 7.555 7.195 6.868 6.570 6.300 6.054 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.462 11.543 10.745 10.047 9.431 8.884 8.395 7.955 7.558 7.197 6.869 6.570 6.299 6.052 5.822 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.463 11.547 10.749 10.051 9.435 8.888 8.398 7.958 7.560 7.198 6.870 6.570 6.298 6.050 5.825 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.466 11.552 10.755 10.056 9.440 8.892 8.402 7.961 7.563 7.201 6.871 6.570 6.296 6.046 5.823 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.469 11.557 10.760 10.062 9.445 8.897 8.407 7.965 7.566 7.203 6.872 6.570 6.295 6.043 5.818 5.136 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.472 11.562 10.766 10.068 9.451 8.902 8.411 7.969 7.569 7.205 6.874 6.571 6.294 6.040 5.812 5.269 5.126 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.475 11.568 10.772 10.073 9.456 8.907 8.415 7.973 7.572 7.208 6.875 6.571 6.293 6.037 5.807 5.302 5.195 5.076 4.950 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.479 11.573 10.777 10.079 9.461 8.912 8.420 7.977 7.575 7.210 6.877 6.572 6.292 6.035 5.801 5.317 5.221 5.121 5.015 4.906 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.482 11.578 10.783 10.085 9.467 8.917 8.424 7.980 7.578 7.213 6.879 6.573 6.292 6.033 5.797 5.324 5.234 5.142 5.047 4.950 4.852 4.759 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.485 11.584 10.789 10.090 9.472 8.922 8.429 7.984 7.582 7.215 6.881 6.574 6.292 6.032 5.793 5.328 5.240 5.153 5.064 4.974 4.883 4.793 4.706 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.489 11.589 10.795 10.096 9.478 8.927 8.433 7.988 7.585 7.218 6.883 6.575 6.292 6.030 5.790 5.330 5.244 5.159 5.074 4.988 4.902 4.816 4.731 4.649 4.571 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.493 11.595 10.801 10.102 9.483 8.932 8.438 7.992 7.588 7.221 6.885 6.576 6.292 6.030 5.787 5.331 5.246 5.162 5.079 4.996 4.914 4.831 4.750 4.669 4.590 4.515 4.444 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.497 11.600 10.807 10.108 9.488 8.937 8.442 7.996 7.592 7.224 6.887 6.578 6.293 6.029 5.785 5.332 5.248 5.165 5.083 5.001 4.921 4.841 4.762 4.683 4.606 4.530 4.457 4.388 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.501 11.606 10.813 10.113 9.494 8.942 8.447 8.000 7.595 7.226 6.889 6.579 6.293 6.029 5.783 5.332 5.248 5.166 5.085 5.005 4.925 4.847 4.770 4.693 4.617 4.543 4.470 4.399 4.331 4.265 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.505 11.611 10.819 10.119 9.499 8.947 8.451 8.004 7.599 7.229 6.891 6.581 6.294 6.029 5.782 5.332 5.248 5.166 5.086 5.006 4.928 4.851 4.775 4.700 4.625 4.552 4.480 4.409 4.341 4.274 4.209 99999.999 99999.999 99999.999 99999.999 99999.999 12.509 11.617 10.825 10.125 9.505 8.952 8.456 8.008 7.602 7.232 6.894 6.582 6.295 6.029 5.782 5.332 5.248 5.166 5.086 5.007 4.930 4.853 4.778 4.704 4.631 4.559 4.487 4.417 4.349 4.282 4.216 4.152 4.090 99999.999 99999.999 99999.999 12.513 11.623 10.831 10.131 9.510 8.957 8.460 8.012 7.606 7.235 6.896 6.584 6.296 6.030 5.782 5.332 5.248 5.166 5.086 5.008 4.931 4.855 4.780 4.707 4.634 4.563 4.493 4.424 4.356 4.289 4.223 4.159 4.096 4.035 99999.999 99999.999 12.517 11.629 10.837 10.137 9.516 8.962 8.465 8.016 7.609 7.238 6.898 6.586 6.298 6.031 5.782 5.331 5.248 5.166 5.086 5.008 4.931 4.855 4.781 4.708 4.637 4.566 4.497 4.428 4.361 4.294 4.229 4.165 4.102 4.040 3.980 3.920 12.522 11.635 10.843 10.143 9.521 8.967 8.470 8.020 7.613 7.241 6.901 6.588 6.299 6.031 5.782 5.331 5.247 5.166 5.086 5.007 4.931 4.856 4.782 4.709 4.638 4.568 4.499 4.431 4.364 4.298 4.234 4.170 4.107 4.046 3.985 3.925 12.570 11.696 10.905 10.203 9.578 9.019 8.517 8.062 7.650 7.273 6.927 6.609 6.315 6.042 5.788 5.329 5.244 5.161 5.080 5.001 4.924 4.849 4.775 4.703 4.632 4.563 4.496 4.429 4.364 4.301 4.238 4.177 4.116 4.057 3.999 3.942 12.626 11.761 10.970 10.265 9.635 9.072 8.565 8.106 7.689 7.307 6.957 6.634 6.335 6.058 5.799 5.332 5.245 5.161 5.078 4.998 4.919 4.842 4.767 4.694 4.622 4.552 4.484 4.416 4.351 4.286 4.223 4.161 4.101 4.041 3.983 3.926 12.687 11.829 11.037 10.328 9.695 9.127 8.615 8.151 7.729 7.343 6.988 6.661 6.358 6.077 5.814 5.339 5.251 5.165 5.081 4.999 4.919 4.841 4.765 4.690 4.617 4.545 4.475 4.407 4.340 4.274 4.210 4.147 4.085 4.025 3.966 3.908 12.753 11.900 11.106 10.393 9.755 9.182 8.666 8.198 7.772 7.381 7.022 6.691 6.384 6.099 5.832 5.350 5.260 5.173 5.088 5.005 4.923 4.844 4.766 4.690 4.616 4.543 4.472 4.402 4.334 4.267 4.202 4.138 4.075 4.013 3.953 3.893 12.823 11.973 11.177 10.460 9.817 9.239 8.718 8.246 7.815 7.421 7.058 6.723 6.412 6.123 5.853 5.364 5.273 5.185 5.098 5.014 4.931 4.850 4.771 4.694 4.619 4.545 4.472 4.402 4.332 4.264 4.198 4.132 4.069 4.006 3.944 3.884 12.897 12.049 11.249 10.527 9.880 9.297 8.772 8.295 7.860 7.461 7.095 6.756 6.442 6.149 5.876 5.381 5.289 5.199 5.111 5.026 4.942 4.860 4.780 4.702 4.625 4.550 4.477 4.405 4.334 4.265 4.198 4.131 4.066 4.003 3.940 3.879 12.974 12.127 11.323 10.596 9.943 9.356 8.826 8.345 7.906 7.503 7.133 6.790 6.473 6.177 5.901 5.399 5.306 5.215 5.127 5.040 4.955 4.872 4.791 4.712 4.634 4.558 4.484 4.411 4.339 4.269 4.201 4.133 4.068 4.003 3.939 3.877 99999.999 12.206 11.398 10.666 10.008 9.416 8.881 8.396 7.953 7.546 7.172 6.826 6.505 6.207 5.927 5.420 5.326 5.234 5.144 5.056 4.971 4.887 4.805 4.724 4.646 4.569 4.493 4.419 4.347 4.276 4.207 4.139 4.072 4.006 3.942 3.879 H2,aq H2(0) P-T:All Charge = 0. Radius(Å) = 9.99 Alk. = 0.000 Ref: Shock07 2 1.000 2 -0.500 31 50.478 46.107 42.337 39.057 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 50.478 46.107 42.337 39.057 36.176 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 50.479 46.107 42.337 39.058 36.177 33.623 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 50.480 46.108 42.338 39.059 36.178 33.624 31.342 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 50.481 46.110 42.340 39.060 36.179 33.625 31.343 29.288 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 50.484 46.112 42.342 39.063 36.182 33.628 31.346 29.290 27.426 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 50.487 46.116 42.346 39.066 36.185 33.631 31.349 29.294 27.430 25.727 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 50.492 46.122 42.352 39.072 36.190 33.636 31.354 29.298 27.434 25.732 24.165 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 50.499 46.130 42.360 39.079 36.198 33.643 31.360 29.305 27.441 25.738 24.172 22.719 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 50.509 46.140 42.370 39.089 36.207 33.652 31.369 29.313 27.449 25.747 24.181 22.729 21.365 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 50.521 46.154 42.383 39.102 36.220 33.664 31.381 29.325 27.460 25.758 24.193 22.743 21.383 20.075 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 50.537 46.171 42.401 39.119 36.236 33.680 31.396 29.339 27.474 25.772 24.208 22.760 21.404 20.112 18.789 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 50.550 46.185 42.414 39.132 36.248 33.692 31.407 29.350 27.485 25.783 24.219 22.772 21.420 20.135 18.860 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 50.568 46.204 42.434 39.151 36.266 33.709 31.424 29.366 27.501 25.799 24.236 22.790 21.441 20.165 18.925 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 50.586 46.224 42.453 39.170 36.284 33.726 31.440 29.382 27.516 25.814 24.251 22.807 21.460 20.192 18.972 15.805 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 50.604 46.243 42.472 39.188 36.302 33.743 31.456 29.398 27.532 25.829 24.267 22.823 21.479 20.216 19.009 16.474 15.751 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 50.622 46.263 42.492 39.207 36.319 33.760 31.472 29.413 27.547 25.844 24.282 22.839 21.497 20.238 19.041 16.664 16.123 15.507 14.791 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 50.641 46.282 42.511 39.225 36.337 33.777 31.488 29.429 27.562 25.859 24.297 22.855 21.514 20.258 19.068 16.768 16.286 15.775 15.219 14.610 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 50.659 46.302 42.530 39.243 36.354 33.793 31.504 29.444 27.577 25.874 24.312 22.870 21.531 20.278 19.093 16.840 16.385 15.919 15.432 14.917 14.372 13.800 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 50.678 46.321 42.549 39.262 36.372 33.810 31.520 29.459 27.592 25.889 24.326 22.885 21.547 20.296 19.116 16.894 16.456 16.013 15.561 15.096 14.612 14.110 13.591 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 50.696 46.341 42.568 39.280 36.389 33.826 31.536 29.474 27.606 25.903 24.341 22.900 21.563 20.314 19.138 16.938 16.511 16.083 15.651 15.213 14.766 14.308 13.838 13.359 12.875 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 50.715 46.360 42.587 39.298 36.407 33.843 31.552 29.490 27.621 25.917 24.355 22.914 21.578 20.331 19.158 16.976 16.556 16.138 15.719 15.299 14.875 14.444 14.007 13.563 13.114 12.663 12.214 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 50.734 46.380 42.606 39.316 36.424 33.859 31.567 29.505 27.636 25.932 24.369 22.929 21.593 20.347 19.177 17.009 16.594 16.183 15.774 15.366 14.956 14.545 14.130 13.711 13.288 12.863 12.438 12.016 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 50.752 46.399 42.625 39.334 36.441 33.876 31.583 29.520 27.650 25.946 24.383 22.943 21.608 20.363 19.195 17.038 16.627 16.222 15.819 15.420 15.021 14.623 14.223 13.822 13.419 13.015 12.610 12.207 11.807 11.413 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 50.771 46.419 42.644 39.352 36.458 33.892 31.599 29.534 27.664 25.960 24.397 22.957 21.622 20.378 19.212 17.064 16.657 16.256 15.859 15.465 15.075 14.686 14.297 13.910 13.521 13.133 12.745 12.358 11.973 11.593 11.217 99999.999 99999.999 99999.999 99999.999 99999.999 50.790 46.438 42.663 39.370 36.475 33.908 31.614 29.549 27.679 25.974 24.411 22.971 21.636 20.393 19.229 17.088 16.684 16.286 15.893 15.505 15.120 14.738 14.359 13.981 13.604 13.228 12.853 12.479 12.107 11.739 11.374 11.015 10.662 99999.999 99999.999 99999.999 50.809 46.458 42.681 39.388 36.492 33.924 31.630 29.564 27.693 25.987 24.424 22.984 21.650 20.408 19.245 17.111 16.709 16.313 15.924 15.539 15.159 14.783 14.410 14.040 13.672 13.305 12.940 12.578 12.217 11.859 11.505 11.155 10.810 10.471 99999.999 99999.999 50.828 46.477 42.700 39.406 36.509 33.941 31.645 29.579 27.707 26.001 24.438 22.998 21.664 20.422 19.261 17.132 16.732 16.338 15.952 15.570 15.194 14.823 14.455 14.090 13.729 13.370 13.014 12.660 12.308 11.960 11.614 11.273 10.936 10.604 10.277 9.957 50.847 46.496 42.719 39.424 36.526 33.957 31.660 29.593 27.721 26.015 24.451 23.011 21.677 20.436 19.276 17.152 16.753 16.362 15.977 15.599 15.226 14.858 14.494 14.134 13.778 13.426 13.076 12.729 12.385 12.044 11.707 11.373 11.043 10.717 10.397 10.082 51.039 46.690 42.905 39.601 36.693 34.115 31.810 29.737 27.858 26.148 24.581 23.138 21.805 20.566 19.411 17.311 16.921 16.538 16.165 15.799 15.440 15.088 14.744 14.405 14.073 13.746 13.425 13.109 12.799 12.493 12.192 11.895 11.603 11.315 11.032 10.753 51.236 46.884 43.090 39.775 36.857 34.270 31.957 29.876 27.991 26.275 24.704 23.258 21.923 20.683 19.529 17.436 17.048 16.669 16.298 15.936 15.582 15.235 14.895 14.563 14.237 13.918 13.604 13.297 12.996 12.699 12.409 12.123 11.842 11.566 11.295 11.028 51.436 47.078 43.273 39.947 37.019 34.422 32.100 30.012 28.121 26.399 24.823 23.373 22.035 20.793 19.637 17.545 17.158 16.780 16.410 16.050 15.697 15.352 15.015 14.684 14.361 14.044 13.734 13.430 13.132 12.840 12.553 12.271 11.995 11.724 11.457 11.195 51.639 47.272 43.455 40.117 37.179 34.572 32.242 30.146 28.248 26.520 24.939 23.485 22.143 20.898 19.740 17.647 17.259 16.881 16.512 16.151 15.799 15.455 15.118 14.789 14.466 14.151 13.842 13.539 13.243 12.952 12.667 12.387 12.113 11.843 11.579 11.319 51.844 47.466 43.636 40.287 37.337 34.720 32.382 30.278 28.373 26.639 25.053 23.594 22.248 21.000 19.840 17.742 17.354 16.976 16.606 16.246 15.893 15.549 15.212 14.883 14.561 14.246 13.937 13.635 13.339 13.049 12.765 12.486 12.212 11.944 11.680 11.422 52.052 47.661 43.817 40.455 37.494 34.868 32.520 30.409 28.497 26.757 25.165 23.702 22.352 21.100 19.937 17.834 17.446 17.067 16.697 16.335 15.983 15.638 15.301 14.972 14.649 14.334 14.026 13.723 13.427 13.137 12.853 12.574 12.301 12.033 11.770 11.512 52.261 47.856 43.998 40.623 37.651 35.014 32.658 30.538 28.620 26.874 25.276 23.808 22.454 21.199 20.032 17.924 17.535 17.155 16.784 16.422 16.069 15.723 15.386 15.056 14.733 14.418 14.109 13.806 13.510 13.220 12.936 12.657 12.383 12.115 11.852 11.594 99999.999 48.052 44.179 40.791 37.807 35.160 32.795 30.667 28.742 26.989 25.386 23.914 22.554 21.295 20.125 18.012 17.621 17.241 16.869 16.506 16.152 15.806 15.468 15.138 14.814 14.498 14.189 13.886 13.589 13.299 13.014 12.735 12.461 12.193 11.929 11.671 Hg,aq Hg(0) P-T:All Charge = 0. Radius(Å) = 9.99 Alk. = 0.000 Ref: Shock07 5 -2.250 1 1.000 20 0.250 6 1.000 2 -0.250 4 -15.519 -13.926 -12.679 -11.677 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.519 -13.926 -12.679 -11.677 -10.861 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.519 -13.926 -12.679 -11.677 -10.861 -10.191 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.518 -13.925 -12.678 -11.676 -10.860 -10.190 -9.637 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.517 -13.924 -12.676 -11.675 -10.859 -10.189 -9.636 -9.180 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.515 -13.921 -12.674 -11.673 -10.857 -10.186 -9.634 -9.178 -8.802 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.512 -13.918 -12.671 -11.669 -10.854 -10.183 -9.631 -9.175 -8.799 -8.492 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.508 -13.914 -12.666 -11.665 -10.849 -10.179 -9.627 -9.170 -8.795 -8.488 -8.242 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.502 -13.907 -12.660 -11.659 -10.843 -10.173 -9.621 -9.164 -8.788 -8.481 -8.235 -8.043 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.494 -13.899 -12.652 -11.650 -10.835 -10.165 -9.613 -9.157 -8.780 -8.473 -8.225 -8.033 -7.887 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.484 -13.888 -12.641 -11.640 -10.825 -10.155 -9.603 -9.146 -8.770 -8.462 -8.214 -8.019 -7.872 -7.756 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.471 -13.874 -12.627 -11.626 -10.811 -10.142 -9.590 -9.133 -8.757 -8.448 -8.199 -8.002 -7.853 -7.741 -7.612 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.461 -13.863 -12.616 -11.615 -10.801 -10.132 -9.580 -9.123 -8.747 -8.438 -8.187 -7.989 -7.837 -7.726 -7.642 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.447 -13.848 -12.600 -11.600 -10.786 -10.117 -9.565 -9.109 -8.732 -8.423 -8.171 -7.971 -7.816 -7.701 -7.636 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.434 -13.833 -12.585 -11.586 -10.772 -10.103 -9.552 -9.095 -8.718 -8.408 -8.155 -7.953 -7.794 -7.676 -7.611 -5.730 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.420 -13.818 -12.570 -11.571 -10.758 -10.089 -9.538 -9.081 -8.704 -8.394 -8.140 -7.935 -7.774 -7.651 -7.580 -6.677 -6.189 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.407 -13.803 -12.556 -11.556 -10.743 -10.076 -9.524 -9.068 -8.691 -8.380 -8.125 -7.919 -7.754 -7.627 -7.547 -6.908 -6.683 -6.349 -5.912 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.394 -13.788 -12.541 -11.542 -10.730 -10.062 -9.511 -9.055 -8.677 -8.366 -8.110 -7.903 -7.735 -7.604 -7.515 -7.010 -6.869 -6.680 -6.428 -6.118 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.381 -13.774 -12.527 -11.528 -10.716 -10.049 -9.498 -9.042 -8.664 -8.352 -8.096 -7.887 -7.717 -7.582 -7.485 -7.064 -6.962 -6.834 -6.673 -6.472 -6.237 -5.990 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.368 -13.760 -12.512 -11.514 -10.702 -10.036 -9.485 -9.029 -8.651 -8.339 -8.082 -7.872 -7.700 -7.561 -7.457 -7.095 -7.015 -6.920 -6.805 -6.665 -6.499 -6.312 -6.115 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.356 -13.746 -12.498 -11.500 -10.689 -10.022 -9.472 -9.016 -8.638 -8.326 -8.069 -7.857 -7.684 -7.542 -7.431 -7.114 -7.047 -6.971 -6.882 -6.778 -6.657 -6.517 -6.363 -6.202 -6.043 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.343 -13.732 -12.484 -11.487 -10.676 -10.010 -9.459 -9.003 -8.626 -8.313 -8.055 -7.843 -7.668 -7.525 -7.409 -7.124 -7.067 -7.003 -6.931 -6.849 -6.756 -6.649 -6.530 -6.400 -6.264 -6.129 -6.000 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.331 -13.719 -12.471 -11.473 -10.663 -9.997 -9.447 -8.991 -8.613 -8.300 -8.042 -7.829 -7.654 -7.508 -7.388 -7.129 -7.078 -7.023 -6.963 -6.896 -6.821 -6.736 -6.642 -6.538 -6.427 -6.312 -6.195 -6.081 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.319 -13.705 -12.457 -11.460 -10.650 -9.984 -9.434 -8.979 -8.601 -8.288 -8.030 -7.816 -7.640 -7.493 -7.371 -7.131 -7.084 -7.035 -6.983 -6.927 -6.864 -6.795 -6.719 -6.636 -6.545 -6.449 -6.348 -6.247 -6.146 -6.047 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.307 -13.692 -12.444 -11.447 -10.637 -9.972 -9.422 -8.966 -8.589 -8.276 -8.017 -7.803 -7.626 -7.479 -7.355 -7.130 -7.087 -7.042 -6.996 -6.947 -6.894 -6.836 -6.774 -6.705 -6.630 -6.550 -6.466 -6.378 -6.289 -6.199 -6.109 99999.999 99999.999 99999.999 99999.999 99999.999 -15.295 -13.679 -12.430 -11.434 -10.624 -9.959 -9.410 -8.955 -8.577 -8.264 -8.005 -7.791 -7.614 -7.466 -7.341 -7.126 -7.086 -7.046 -7.004 -6.960 -6.914 -6.865 -6.812 -6.755 -6.693 -6.626 -6.555 -6.480 -6.403 -6.324 -6.243 -6.162 -6.081 99999.999 99999.999 99999.999 -15.284 -13.665 -12.417 -11.421 -10.612 -9.947 -9.398 -8.943 -8.565 -8.252 -7.993 -7.779 -7.601 -7.454 -7.329 -7.122 -7.084 -7.046 -7.008 -6.969 -6.928 -6.885 -6.839 -6.790 -6.738 -6.682 -6.622 -6.559 -6.493 -6.424 -6.353 -6.281 -6.208 -6.134 99999.999 99999.999 -15.272 -13.653 -12.404 -11.408 -10.599 -9.935 -9.386 -8.931 -8.553 -8.240 -7.981 -7.767 -7.589 -7.442 -7.318 -7.116 -7.080 -7.044 -7.009 -6.973 -6.936 -6.898 -6.859 -6.816 -6.772 -6.724 -6.674 -6.620 -6.564 -6.505 -6.443 -6.380 -6.315 -6.248 -6.181 -6.112 -15.261 -13.640 -12.391 -11.395 -10.587 -9.923 -9.374 -8.919 -8.542 -8.229 -7.969 -7.755 -7.578 -7.430 -7.307 -7.109 -7.075 -7.041 -7.008 -6.975 -6.941 -6.907 -6.872 -6.835 -6.797 -6.756 -6.713 -6.667 -6.619 -6.568 -6.515 -6.460 -6.404 -6.345 -6.285 -6.223 -15.155 -13.518 -12.268 -11.275 -10.470 -9.809 -9.263 -8.810 -8.433 -8.120 -7.860 -7.645 -7.467 -7.321 -7.201 -7.022 -6.994 -6.968 -6.945 -6.923 -6.903 -6.884 -6.867 -6.851 -6.836 -6.822 -6.809 -6.796 -6.785 -6.773 -6.762 -6.751 -6.740 -6.729 -6.718 -6.707 -15.060 -13.407 -12.155 -11.163 -10.361 -9.704 -9.161 -8.710 -8.335 -8.022 -7.762 -7.546 -7.368 -7.222 -7.102 -6.928 -6.901 -6.878 -6.856 -6.837 -6.820 -6.804 -6.791 -6.779 -6.769 -6.761 -6.754 -6.749 -6.744 -6.741 -6.740 -6.739 -6.739 -6.741 -6.743 -6.746 -14.973 -13.303 -12.048 -11.059 -10.260 -9.606 -9.065 -8.617 -8.243 -7.932 -7.672 -7.456 -7.278 -7.131 -7.012 -6.838 -6.812 -6.788 -6.768 -6.749 -6.732 -6.718 -6.706 -6.695 -6.687 -6.680 -6.675 -6.671 -6.669 -6.668 -6.669 -6.671 -6.675 -6.680 -6.686 -6.693 -14.892 -13.205 -11.948 -10.959 -10.163 -9.512 -8.975 -8.529 -8.158 -7.847 -7.589 -7.373 -7.195 -7.048 -6.928 -6.754 -6.728 -6.705 -6.684 -6.665 -6.649 -6.635 -6.623 -6.613 -6.604 -6.598 -6.593 -6.590 -6.588 -6.588 -6.590 -6.593 -6.597 -6.602 -6.609 -6.618 -14.816 -13.112 -11.852 -10.865 -10.071 -9.423 -8.889 -8.446 -8.076 -7.768 -7.510 -7.295 -7.117 -6.970 -6.850 -6.676 -6.650 -6.626 -6.605 -6.587 -6.570 -6.556 -6.544 -6.534 -6.526 -6.519 -6.514 -6.511 -6.510 -6.510 -6.511 -6.514 -6.518 -6.524 -6.531 -6.539 -14.745 -13.023 -11.760 -10.774 -9.983 -9.338 -8.806 -8.366 -7.998 -7.692 -7.436 -7.222 -7.044 -6.897 -6.777 -6.602 -6.576 -6.553 -6.532 -6.513 -6.497 -6.482 -6.470 -6.460 -6.451 -6.445 -6.440 -6.437 -6.435 -6.435 -6.436 -6.439 -6.443 -6.448 -6.455 -6.463 -14.677 -12.938 -11.671 -10.686 -9.897 -9.255 -8.727 -8.288 -7.924 -7.619 -7.364 -7.152 -6.975 -6.828 -6.708 -6.533 -6.507 -6.484 -6.463 -6.444 -6.427 -6.413 -6.401 -6.390 -6.382 -6.375 -6.370 -6.366 -6.364 -6.364 -6.365 -6.368 -6.372 -6.377 -6.383 -6.391 99999.999 -12.854 -11.584 -10.600 -9.814 -9.174 -8.649 -8.214 -7.851 -7.548 -7.295 -7.084 -6.908 -6.762 -6.643 -6.468 -6.442 -6.418 -6.397 -6.378 -6.362 -6.347 -6.335 -6.325 -6.316 -6.309 -6.304 -6.300 -6.298 -6.298 -6.299 -6.301 -6.305 -6.310 -6.316 -6.324 Hg,aq Hg(0) P-T:All Charge = 0. Radius(Å) = 9.99 Alk. = 0.000 Ref: Shock07 4 -2.000 1 1.000 20 -0.500 31 1.000 2 22.505 20.653 18.931 17.351 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.505 20.653 18.931 17.351 15.901 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.506 20.654 18.932 17.352 15.902 14.564 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.508 20.655 18.933 17.353 15.903 14.565 13.323 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.510 20.658 18.936 17.356 15.906 14.568 13.325 12.164 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.514 20.662 18.940 17.360 15.909 14.571 13.329 12.168 11.075 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.520 20.668 18.946 17.366 15.915 14.577 13.335 12.174 11.081 10.044 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.529 20.677 18.954 17.374 15.923 14.585 13.343 12.182 11.089 10.053 9.058 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.541 20.689 18.966 17.386 15.934 14.596 13.354 12.193 11.101 10.065 9.071 8.105 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.557 20.706 18.982 17.401 15.949 14.610 13.368 12.207 11.116 10.081 9.089 8.126 7.176 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.578 20.727 19.003 17.421 15.969 14.629 13.387 12.226 11.135 10.101 9.112 8.153 7.210 6.265 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.604 20.754 19.029 17.446 15.993 14.654 13.411 12.251 11.160 10.127 9.141 8.187 7.253 6.319 5.355 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.625 20.775 19.050 17.466 16.013 14.672 13.429 12.269 11.179 10.147 9.163 8.213 7.285 6.360 5.393 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.654 20.805 19.079 17.494 16.040 14.699 13.456 12.296 11.206 10.176 9.194 8.249 7.329 6.417 5.466 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.683 20.834 19.108 17.522 16.067 14.725 13.482 12.321 11.232 10.203 9.224 8.283 7.371 6.472 5.543 4.939 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.712 20.863 19.136 17.550 16.093 14.751 13.507 12.347 11.259 10.231 9.253 8.317 7.411 6.524 5.617 4.528 4.436 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.740 20.892 19.164 17.577 16.120 14.777 13.533 12.372 11.284 10.257 9.282 8.349 7.450 6.573 5.687 4.453 4.245 4.082 3.930 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.768 20.921 19.192 17.604 16.146 14.802 13.558 12.397 11.309 10.283 9.310 8.380 7.487 6.619 5.752 4.442 4.196 3.974 3.777 3.586 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.796 20.950 19.220 17.631 16.172 14.828 13.582 12.422 11.334 10.309 9.337 8.410 7.522 6.662 5.812 4.452 4.190 3.943 3.712 3.496 3.283 3.051 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.824 20.978 19.247 17.657 16.197 14.852 13.607 12.446 11.359 10.334 9.363 8.439 7.555 6.703 5.867 4.471 4.201 3.941 3.693 3.456 3.229 3.005 2.771 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.852 21.006 19.275 17.683 16.223 14.877 13.631 12.470 11.383 10.359 9.390 8.468 7.587 6.741 5.917 4.494 4.220 3.953 3.695 3.447 3.207 2.974 2.743 2.508 2.261 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.879 21.034 19.302 17.709 16.248 14.902 13.655 12.494 11.407 10.384 9.415 8.495 7.617 6.776 5.962 4.520 4.243 3.972 3.709 3.453 3.205 2.964 2.728 2.494 2.259 2.018 1.770 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.906 21.061 19.328 17.735 16.273 14.926 13.679 12.518 11.431 10.408 9.440 8.522 7.646 6.810 6.004 4.547 4.268 3.995 3.729 3.468 3.215 2.967 2.726 2.489 2.255 2.021 1.786 1.547 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.933 21.088 19.355 17.761 16.297 14.950 13.702 12.541 11.454 10.431 9.465 8.547 7.674 6.841 6.041 4.575 4.295 4.020 3.752 3.489 3.231 2.980 2.734 2.493 2.257 2.024 1.792 1.561 1.331 1.101 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.959 21.115 19.381 17.786 16.322 14.973 13.725 12.564 11.477 10.455 9.489 8.573 7.701 6.870 6.075 4.602 4.322 4.047 3.777 3.512 3.252 2.998 2.749 2.505 2.266 2.031 1.799 1.571 1.344 1.120 0.899 99999.999 99999.999 99999.999 99999.999 99999.999 22.986 21.142 19.408 17.811 16.346 14.997 13.748 12.587 11.500 10.478 9.512 8.597 7.727 6.898 6.106 4.630 4.349 4.074 3.803 3.537 3.276 3.020 2.768 2.522 2.280 2.043 1.810 1.581 1.356 1.133 0.915 0.700 0.491 99999.999 99999.999 99999.999 23.012 21.169 19.434 17.836 16.370 15.020 13.771 12.609 11.522 10.501 9.536 8.621 7.752 6.925 6.134 4.657 4.377 4.101 3.830 3.563 3.301 3.044 2.791 2.543 2.299 2.060 1.825 1.595 1.368 1.146 0.928 0.715 0.506 0.303 99999.999 99999.999 23.038 21.196 19.459 17.861 16.394 15.043 13.794 12.632 11.545 10.523 9.559 8.645 7.777 6.950 6.161 4.685 4.404 4.128 3.857 3.590 3.327 3.069 2.815 2.566 2.320 2.080 1.844 1.612 1.384 1.161 0.942 0.728 0.519 0.315 0.117 -0.075 23.064 21.222 19.485 17.886 16.418 15.066 13.816 12.654 11.567 10.545 9.581 8.668 7.801 6.975 6.187 4.711 4.431 4.155 3.883 3.616 3.353 3.095 2.840 2.590 2.344 2.102 1.864 1.631 1.402 1.178 0.958 0.742 0.532 0.327 0.127 -0.066 23.314 21.476 19.732 18.123 16.646 15.287 14.031 12.864 11.776 10.755 9.793 8.884 8.022 7.203 6.421 4.960 4.682 4.409 4.140 3.874 3.613 3.356 3.102 2.851 2.604 2.361 2.121 1.884 1.650 1.419 1.192 0.968 0.747 0.530 0.315 0.105 23.550 21.717 19.965 18.347 16.861 15.493 14.231 13.060 11.968 10.946 9.985 9.078 8.219 7.403 6.627 5.176 4.901 4.630 4.364 4.101 3.843 3.588 3.337 3.090 2.845 2.605 2.367 2.132 1.901 1.672 1.446 1.223 1.002 0.784 0.569 0.356 23.776 21.946 20.187 18.560 17.065 15.689 14.420 13.243 12.148 11.124 10.162 9.256 8.398 7.585 6.811 5.369 5.095 4.826 4.562 4.301 4.045 3.793 3.544 3.299 3.057 2.819 2.584 2.352 2.123 1.897 1.674 1.453 1.235 1.019 0.806 0.595 23.994 22.167 20.401 18.765 17.260 15.877 14.601 13.418 12.319 11.291 10.328 9.421 8.564 7.752 6.980 5.543 5.271 5.003 4.740 4.481 4.227 3.976 3.729 3.486 3.246 3.010 2.777 2.547 2.320 2.096 1.875 1.657 1.441 1.228 1.017 0.808 24.204 22.381 20.608 18.962 17.449 16.058 14.774 13.586 12.482 11.451 10.485 9.577 8.719 7.907 7.137 5.703 5.432 5.165 4.903 4.645 4.392 4.142 3.897 3.655 3.417 3.182 2.951 2.722 2.497 2.275 2.056 1.839 1.625 1.414 1.205 0.999 24.410 22.589 20.808 19.154 17.632 16.233 14.942 13.748 12.639 11.604 10.635 9.725 8.866 8.054 7.283 5.852 5.581 5.315 5.054 4.797 4.544 4.296 4.051 3.810 3.573 3.339 3.109 2.882 2.658 2.437 2.220 2.004 1.792 1.582 1.375 1.170 24.611 22.792 21.005 19.341 17.811 16.403 15.105 13.905 12.790 11.751 10.779 9.866 9.006 8.193 7.422 5.991 5.721 5.456 5.195 4.938 4.686 4.438 4.194 3.954 3.718 3.485 3.255 3.029 2.806 2.586 2.370 2.156 1.944 1.736 1.529 1.326 99999.999 22.992 21.197 19.524 17.985 16.569 15.265 14.058 12.938 11.895 10.919 10.003 9.141 8.326 7.555 6.124 5.854 5.588 5.328 5.071 4.820 4.572 4.328 4.089 3.853 3.621 3.392 3.166 2.944 2.725 2.508 2.295 2.085 1.877 1.671 1.469 Hg2+2 Hg2(+2) P-T:All Charge = 2. Radius(Å) = 2.75 Alk. = 0.000 Ref: Shock07 5 -2.250 1 -0.250 4 1.000 2 2.000 20 0.250 6 -24.134 -22.371 -20.854 -19.532 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -24.134 -22.371 -20.854 -19.532 -18.369 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -24.134 -22.370 -20.853 -19.531 -18.368 -17.337 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -24.084 -22.321 -20.806 -19.485 -18.324 -17.294 -16.375 -15.552 -14.811 -14.144 -13.544 -13.006 -12.523 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -24.065 -22.301 -20.786 -19.467 -18.306 -17.277 -16.358 -15.535 -14.794 -14.126 -13.525 -12.986 -12.501 -12.045 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -24.039 -22.276 -20.761 -19.443 -18.283 -17.254 -16.336 -15.513 -14.772 -14.104 -13.501 -12.959 -12.472 -12.025 -11.527 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -24.020 -22.256 -20.743 -19.425 -18.265 -17.237 -16.320 -15.497 -14.756 -14.087 -13.483 -12.939 -12.449 -12.004 -11.580 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -23.993 -22.228 -20.716 -19.399 -18.241 -17.213 -16.296 -15.473 -14.732 -14.063 -13.458 -12.911 -12.417 -11.970 -11.578 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -23.966 -22.201 -20.689 -19.374 -18.216 -17.189 -16.273 -15.450 -14.709 -14.039 -13.433 -12.883 -12.385 -11.934 -11.546 -8.056 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -23.940 -22.175 -20.663 -19.349 -18.192 -17.166 -16.250 -15.427 -14.686 -14.016 -13.408 -12.856 -12.354 -11.897 -11.504 -9.553 -8.668 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -23.915 -22.148 -20.638 -19.324 -18.168 -17.143 -16.227 -15.405 -14.664 -13.993 -13.384 -12.830 -12.324 -11.862 -11.458 -9.918 -9.449 -8.807 -7.988 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -23.890 -22.123 -20.613 -19.300 -18.145 -17.120 -16.205 -15.383 -14.642 -13.971 -13.361 -12.805 -12.296 -11.828 -11.413 -10.078 -9.743 -9.330 -8.816 -8.204 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -23.865 -22.097 -20.588 -19.276 -18.122 -17.098 -16.183 -15.361 -14.620 -13.949 -13.338 -12.781 -12.268 -11.795 -11.369 -10.165 -9.891 -9.576 -9.206 -8.771 -8.278 -7.758 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -23.841 -22.072 -20.563 -19.252 -18.099 -17.076 -16.161 -15.340 -14.599 -13.927 -13.316 -12.757 -12.242 -11.765 -11.329 -10.216 -9.976 -9.712 -9.415 -9.080 -8.700 -8.283 -7.847 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -23.817 -22.048 -20.539 -19.229 -18.077 -17.054 -16.140 -15.319 -14.578 -13.906 -13.294 -12.734 -12.217 -11.736 -11.292 -10.246 -10.027 -9.794 -9.540 -9.261 -8.953 -8.614 -8.251 -7.872 -7.494 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -23.794 -22.024 -20.516 -19.206 -18.054 -17.033 -16.119 -15.299 -14.558 -13.886 -13.273 -12.712 -12.193 -11.709 -11.259 -10.264 -10.059 -9.846 -9.618 -9.375 -9.111 -8.826 -8.520 -8.195 -7.859 -7.522 -7.190 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -23.772 -22.000 -20.492 -19.183 -18.033 -17.011 -16.099 -15.278 -14.537 -13.865 -13.252 -12.690 -12.170 -11.685 -11.229 -10.273 -10.079 -9.879 -9.670 -9.449 -9.216 -8.967 -8.701 -8.420 -8.125 -7.822 -7.515 -7.211 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -23.749 -21.976 -20.469 -19.161 -18.011 -16.991 -16.078 -15.258 -14.517 -13.845 -13.232 -12.669 -12.148 -11.662 -11.203 -10.276 -10.090 -9.900 -9.703 -9.500 -9.286 -9.062 -8.826 -8.577 -8.316 -8.046 -7.768 -7.487 -7.205 -6.927 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -23.728 -21.953 -20.447 -19.139 -17.990 -16.970 -16.058 -15.238 -14.498 -13.826 -13.212 -12.649 -12.128 -11.640 -11.179 -10.275 -10.095 -9.912 -9.725 -9.533 -9.335 -9.129 -8.914 -8.689 -8.455 -8.211 -7.960 -7.703 -7.442 -7.180 -6.918 99999.999 99999.999 99999.999 99999.999 99999.999 -23.706 -21.931 -20.424 -19.117 -17.969 -16.950 -16.038 -15.219 -14.478 -13.806 -13.193 -12.629 -12.108 -11.620 -11.159 -10.271 -10.095 -9.918 -9.739 -9.556 -9.369 -9.176 -8.977 -8.770 -8.556 -8.334 -8.105 -7.870 -7.630 -7.386 -7.140 -6.894 -6.647 99999.999 99999.999 99999.999 -23.685 -21.908 -20.402 -19.096 -17.948 -16.930 -16.019 -15.200 -14.459 -13.787 -13.173 -12.610 -12.088 -11.601 -11.140 -10.264 -10.092 -9.920 -9.746 -9.570 -9.391 -9.209 -9.022 -8.829 -8.631 -8.426 -8.215 -7.999 -7.777 -7.551 -7.322 -7.091 -6.857 -6.623 99999.999 99999.999 -23.664 -21.886 -20.380 -19.075 -17.928 -16.910 -16.000 -15.181 -14.440 -13.768 -13.155 -12.591 -12.069 -11.582 -11.123 -10.256 -10.087 -9.918 -9.749 -9.579 -9.406 -9.232 -9.054 -8.872 -8.686 -8.495 -8.299 -8.098 -7.893 -7.683 -7.469 -7.253 -7.034 -6.813 -6.590 -6.365 -23.644 -21.865 -20.359 -19.054 -17.908 -16.890 -15.980 -15.162 -14.422 -13.750 -13.136 -12.572 -12.051 -11.565 -11.106 -10.246 -10.080 -9.914 -9.748 -9.582 -9.415 -9.247 -9.077 -8.903 -8.727 -8.547 -8.363 -8.175 -7.983 -7.787 -7.588 -7.385 -7.180 -6.972 -6.762 -6.549 -23.460 -21.663 -20.157 -18.858 -17.718 -16.706 -15.801 -14.986 -14.248 -13.577 -12.963 -12.399 -11.878 -11.395 -10.943 -10.115 -9.960 -9.807 -9.657 -9.510 -9.365 -9.222 -9.081 -8.941 -8.804 -8.667 -8.532 -8.398 -8.265 -8.132 -8.000 -7.868 -7.737 -7.606 -7.474 -7.343 -23.303 -21.484 -19.977 -18.681 -17.546 -16.540 -15.640 -14.828 -14.093 -13.422 -12.809 -12.245 -11.724 -11.241 -10.790 -9.971 -9.819 -9.670 -9.524 -9.381 -9.241 -9.104 -8.969 -8.837 -8.708 -8.581 -8.456 -8.334 -8.213 -8.095 -7.978 -7.864 -7.751 -7.640 -7.530 -7.422 -23.168 -21.325 -19.813 -18.520 -17.389 -16.388 -15.492 -14.684 -13.951 -13.282 -12.669 -12.106 -11.585 -11.102 -10.651 -9.834 -9.683 -9.535 -9.390 -9.248 -9.110 -8.975 -8.842 -8.713 -8.586 -8.462 -8.340 -8.221 -8.104 -7.990 -7.878 -7.768 -7.660 -7.555 -7.451 -7.350 -23.051 -21.180 -19.663 -18.371 -17.244 -16.246 -15.354 -14.550 -13.820 -13.153 -12.542 -11.978 -11.457 -10.974 -10.524 -9.707 -9.556 -9.408 -9.263 -9.122 -8.984 -8.849 -8.718 -8.589 -8.463 -8.339 -8.218 -8.100 -7.985 -7.872 -7.761 -7.652 -7.546 -7.443 -7.341 -7.242 -22.948 -21.047 -19.523 -18.232 -17.107 -16.114 -15.226 -14.425 -13.697 -13.033 -12.423 -11.860 -11.340 -10.857 -10.406 -9.589 -9.438 -9.290 -9.145 -9.004 -8.866 -8.732 -8.600 -8.471 -8.345 -8.222 -8.101 -7.983 -7.868 -7.755 -7.644 -7.536 -7.431 -7.327 -7.226 -7.127 -22.857 -20.924 -19.393 -18.101 -16.979 -15.989 -15.104 -14.307 -13.582 -12.920 -12.312 -11.750 -11.231 -10.747 -10.297 -9.479 -9.328 -9.180 -9.035 -8.894 -8.756 -8.621 -8.489 -8.361 -8.234 -8.111 -7.990 -7.872 -7.757 -7.644 -7.533 -7.425 -7.319 -7.215 -7.114 -7.015 -22.776 -20.810 -19.270 -17.977 -16.858 -15.870 -14.989 -14.195 -13.473 -12.813 -12.207 -11.647 -11.128 -10.645 -10.194 -9.377 -9.225 -9.077 -8.932 -8.791 -8.653 -8.518 -8.386 -8.257 -8.131 -8.007 -7.887 -7.768 -7.653 -7.539 -7.429 -7.320 -7.214 -7.110 -7.008 -6.909 99999.999 -20.702 -19.154 -17.860 -16.742 -15.757 -14.879 -14.087 -13.369 -12.711 -12.107 -11.548 -11.030 -10.548 -10.098 -9.281 -9.129 -8.981 -8.836 -8.695 -8.557 -8.421 -8.289 -8.160 -8.034 -7.910 -7.789 -7.671 -7.555 -7.441 -7.330 -7.222 -7.115 -7.011 -6.909 -6.809 Hg2+2 Hg2(+2) P-T:All Charge = 2. Radius(Å) = 2.75 Alk. = 0.000 Ref: Shock07 4 -2.000 1 1.000 2 2.000 20 -0.500 31 13.890 12.208 10.756 9.496 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.890 12.208 10.756 9.496 8.393 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.891 12.209 10.757 9.497 8.394 7.418 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.894 12.211 10.759 9.499 8.396 7.419 6.544 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.897 12.215 10.763 9.503 8.400 7.423 6.547 5.754 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.904 12.221 10.768 9.508 8.405 7.428 6.552 5.759 5.031 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.913 12.230 10.777 9.517 8.413 7.436 6.560 5.766 5.038 4.361 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.925 12.243 10.789 9.528 8.424 7.447 6.571 5.777 5.050 4.372 3.730 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.943 12.260 10.806 9.544 8.440 7.462 6.586 5.792 5.065 4.388 3.748 3.126 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.967 12.283 10.828 9.566 8.460 7.482 6.606 5.812 5.085 4.410 3.771 3.153 2.541 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.997 12.314 10.857 9.594 8.487 7.508 6.631 5.838 5.111 4.437 3.800 3.187 2.582 1.976 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.036 12.352 10.894 9.629 8.522 7.541 6.664 5.871 5.145 4.472 3.838 3.230 2.634 2.034 1.440 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.066 12.382 10.923 9.657 8.548 7.567 6.689 5.896 5.170 4.498 3.867 3.263 2.673 2.081 1.455 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.109 12.424 10.963 9.696 8.585 7.603 6.725 5.932 5.206 4.536 3.907 3.309 2.728 2.149 1.524 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.151 12.466 11.004 9.734 8.623 7.639 6.761 5.967 5.242 4.572 3.947 3.353 2.781 2.215 1.607 2.613 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.192 12.507 11.043 9.772 8.659 7.675 6.795 6.001 5.277 4.608 3.985 3.396 2.831 2.278 1.693 1.651 1.957 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.233 12.547 11.082 9.809 8.695 7.710 6.830 6.035 5.311 4.644 4.022 3.437 2.880 2.338 1.776 1.444 1.479 1.625 1.853 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.273 12.587 11.121 9.846 8.731 7.744 6.864 6.069 5.345 4.678 4.059 3.478 2.926 2.395 1.854 1.373 1.322 1.324 1.389 1.500 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.312 12.626 11.159 9.883 8.766 7.779 6.897 6.102 5.378 4.712 4.095 3.517 2.971 2.449 1.927 1.351 1.261 1.201 1.179 1.196 1.241 1.283 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.351 12.665 11.196 9.919 8.801 7.812 6.930 6.135 5.411 4.746 4.130 3.554 3.013 2.500 1.995 1.351 1.240 1.149 1.082 1.042 1.028 1.033 1.039 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.390 12.704 11.234 9.955 8.835 7.846 6.963 6.167 5.443 4.779 4.164 3.591 3.054 2.547 2.056 1.362 1.239 1.130 1.038 0.964 0.911 0.877 0.856 0.837 0.810 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.428 12.742 11.270 9.990 8.869 7.879 6.995 6.199 5.475 4.811 4.197 3.626 3.093 2.592 2.112 1.381 1.250 1.130 1.022 0.928 0.849 0.787 0.738 0.699 0.664 0.626 0.580 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.465 12.780 11.307 10.025 8.903 7.911 7.027 6.230 5.506 4.843 4.230 3.661 3.130 2.633 2.163 1.404 1.267 1.140 1.022 0.915 0.820 0.737 0.667 0.608 0.557 0.511 0.465 0.417 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.502 12.817 11.343 10.060 8.936 7.943 7.058 6.261 5.537 4.874 4.262 3.694 3.166 2.672 2.209 1.430 1.289 1.156 1.032 0.916 0.809 0.713 0.627 0.552 0.485 0.426 0.373 0.321 0.271 0.221 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.539 12.854 11.378 10.094 8.969 7.975 7.089 6.292 5.568 4.905 4.294 3.727 3.200 2.709 2.250 1.457 1.314 1.177 1.048 0.926 0.811 0.705 0.609 0.521 0.441 0.370 0.305 0.246 0.191 0.139 0.090 99999.999 99999.999 99999.999 99999.999 99999.999 14.575 12.890 11.414 10.128 9.002 8.007 7.120 6.322 5.598 4.935 4.325 3.759 3.233 2.744 2.288 1.486 1.341 1.201 1.068 0.941 0.822 0.709 0.604 0.506 0.417 0.335 0.260 0.192 0.129 0.071 0.018 -0.031 -0.075 99999.999 99999.999 99999.999 14.611 12.926 11.449 10.161 9.034 8.038 7.150 6.352 5.628 4.965 4.355 3.790 3.265 2.777 2.323 1.515 1.368 1.227 1.091 0.961 0.837 0.720 0.608 0.504 0.406 0.316 0.232 0.155 0.084 0.019 -0.040 -0.095 -0.144 -0.187 99999.999 99999.999 14.646 12.962 11.483 10.195 9.066 8.069 7.180 6.382 5.657 4.995 4.385 3.821 3.297 2.809 2.356 1.545 1.397 1.254 1.117 0.984 0.857 0.735 0.620 0.510 0.406 0.309 0.218 0.133 0.055 -0.018 -0.084 -0.145 -0.200 -0.249 -0.292 -0.329 14.681 12.997 11.517 10.227 9.097 8.099 7.210 6.411 5.687 5.024 4.415 3.851 3.327 2.841 2.388 1.575 1.426 1.282 1.143 1.009 0.879 0.755 0.636 0.522 0.413 0.311 0.214 0.123 0.038 -0.041 -0.115 -0.182 -0.244 -0.300 -0.349 -0.393 15.010 13.332 11.843 10.540 9.398 8.390 7.493 6.688 5.961 5.298 4.691 4.130 3.611 3.129 2.680 1.867 1.717 1.570 1.427 1.288 1.151 1.018 0.888 0.761 0.637 0.516 0.398 0.282 0.170 0.060 -0.046 -0.150 -0.250 -0.347 -0.441 -0.532 15.307 13.639 12.143 10.829 9.676 8.657 7.752 6.941 6.210 5.546 4.938 4.380 3.863 3.384 2.939 2.133 1.984 1.838 1.696 1.557 1.421 1.289 1.159 1.031 0.907 0.784 0.665 0.547 0.432 0.318 0.207 0.098 -0.009 -0.114 -0.218 -0.319 15.581 13.924 12.422 11.099 9.935 8.907 7.994 7.177 6.441 5.774 5.165 4.606 4.092 3.615 3.172 2.372 2.224 2.080 1.939 1.802 1.668 1.536 1.408 1.282 1.158 1.038 0.919 0.802 0.688 0.576 0.465 0.356 0.249 0.144 0.040 -0.062 15.834 14.192 12.686 11.353 10.180 9.143 8.221 7.398 6.657 5.986 5.375 4.816 4.301 3.826 3.384 2.590 2.443 2.300 2.160 2.024 1.891 1.761 1.634 1.510 1.388 1.269 1.151 1.037 0.924 0.813 0.704 0.597 0.492 0.388 0.285 0.184 16.072 14.446 12.936 11.595 10.413 9.367 8.438 7.607 6.861 6.186 5.572 5.011 4.496 4.021 3.581 2.789 2.644 2.501 2.363 2.228 2.096 1.967 1.841 1.718 1.597 1.479 1.364 1.250 1.139 1.030 0.922 0.817 0.713 0.611 0.510 0.411 16.297 14.688 13.175 11.827 10.636 9.581 8.644 7.807 7.055 6.376 5.759 5.196 4.680 4.204 3.764 2.975 2.829 2.688 2.550 2.416 2.285 2.157 2.032 1.909 1.790 1.673 1.558 1.446 1.336 1.228 1.122 1.018 0.916 0.815 0.716 0.618 16.511 14.920 13.405 12.050 10.850 9.788 8.843 7.999 7.241 6.557 5.937 5.371 4.853 4.377 3.936 3.148 3.003 2.862 2.725 2.591 2.460 2.333 2.209 2.087 1.968 1.852 1.739 1.627 1.518 1.411 1.306 1.203 1.102 1.002 0.904 0.808 99999.999 15.144 13.627 12.265 11.057 9.987 9.035 8.184 7.421 6.732 6.107 5.539 5.019 4.541 4.100 3.311 3.167 3.026 2.889 2.755 2.625 2.498 2.374 2.253 2.135 2.019 1.906 1.796 1.687 1.581 1.477 1.374 1.274 1.175 1.078 0.983 HgCl+ HgCl(1) P-T:All Charge = 1. Radius(Å) = 2.31 Alk. = 0.000 Ref: Shock07 2 1.000 3 1.000 20 -8.038 -7.430 -7.012 -6.724 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -8.038 -7.430 -7.012 -6.724 -6.531 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -8.038 -7.430 -7.012 -6.723 -6.531 -6.415 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -8.038 -7.429 -7.012 -6.723 -6.531 -6.415 -6.363 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -8.037 -7.429 -7.011 -6.723 -6.530 -6.414 -6.362 -6.366 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -8.037 -7.428 -7.010 -6.722 -6.529 -6.413 -6.361 -6.364 -6.419 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -8.035 -7.427 -7.009 -6.720 -6.528 -6.411 -6.358 -6.361 -6.416 -6.521 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -8.033 -7.425 -7.008 -6.719 -6.525 -6.409 -6.355 -6.358 -6.411 -6.515 -6.676 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -8.031 -7.423 -7.005 -6.716 -6.523 -6.405 -6.351 -6.352 -6.404 -6.506 -6.664 -6.889 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -8.028 -7.420 -7.002 -6.713 -6.519 -6.401 -6.346 -6.346 -6.396 -6.495 -6.648 -6.866 -7.171 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -8.023 -7.416 -6.998 -6.708 -6.514 -6.395 -6.338 -6.337 -6.384 -6.480 -6.628 -6.838 -7.127 -7.538 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -8.018 -7.411 -6.993 -6.703 -6.508 -6.387 -6.329 -6.326 -6.370 -6.462 -6.604 -6.802 -7.074 -7.452 -8.052 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -8.014 -7.408 -6.990 -6.699 -6.503 -6.382 -6.323 -6.317 -6.360 -6.449 -6.585 -6.777 -7.035 -7.390 -7.944 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -8.009 -7.403 -6.984 -6.693 -6.496 -6.374 -6.313 -6.306 -6.345 -6.430 -6.560 -6.741 -6.983 -7.309 -7.803 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -8.004 -7.398 -6.979 -6.688 -6.490 -6.366 -6.304 -6.294 -6.331 -6.412 -6.537 -6.708 -6.934 -7.235 -7.677 -8.137 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -7.999 -7.394 -6.975 -6.682 -6.484 -6.359 -6.295 -6.283 -6.318 -6.395 -6.514 -6.677 -6.890 -7.167 -7.564 -7.946 -8.158 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -7.995 -7.389 -6.970 -6.677 -6.478 -6.352 -6.287 -6.273 -6.305 -6.378 -6.492 -6.647 -6.848 -7.105 -7.463 -7.858 -8.015 -8.218 -8.547 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -7.991 -7.385 -6.966 -6.672 -6.472 -6.345 -6.278 -6.263 -6.292 -6.362 -6.472 -6.620 -6.809 -7.048 -7.372 -7.780 -7.922 -8.083 -8.279 -8.551 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -7.987 -7.381 -6.961 -6.667 -6.466 -6.338 -6.270 -6.253 -6.280 -6.347 -6.452 -6.593 -6.773 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Radius(Å) = 3.00 Alk. = 0.000 Ref: Shock07 2 4.000 3 1.000 20 -17.253 -15.270 -13.957 -13.085 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -17.253 -15.270 -13.957 -13.085 -12.535 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -17.252 -15.269 -13.956 -13.084 -12.534 -12.229 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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Radius(Å) = 2.31 Alk. = 0.000 Ref: Shock07 2 1.000 23 1.000 20 -1.700 -1.630 -1.672 -1.776 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.700 -1.630 -1.672 -1.776 -1.922 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.700 -1.630 -1.671 -1.776 -1.922 -2.101 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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-4.113 -4.517 -5.088 -5.241 -5.399 -5.568 -5.756 -5.986 -6.284 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.638 -1.575 -1.616 -1.714 -1.852 -2.017 -2.206 -2.414 -2.641 -2.886 -3.150 -3.432 -3.735 -4.065 -4.442 -5.031 -5.180 -5.334 -5.494 -5.665 -5.854 -6.072 -6.334 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.634 -1.571 -1.612 -1.710 -1.846 -2.011 -2.198 -2.404 -2.629 -2.871 -3.131 -3.408 -3.703 -4.020 -4.375 -4.978 -5.123 -5.272 -5.426 -5.588 -5.759 -5.945 -6.154 -6.392 -6.664 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.630 -1.567 -1.607 -1.705 -1.841 -2.004 -2.190 -2.395 -2.618 -2.857 -3.113 -3.385 -3.673 -3.980 -4.316 -4.927 -5.068 -5.213 -5.363 -5.518 -5.679 -5.850 -6.033 -6.232 -6.452 -6.695 -6.960 99999.999 99999.999 99999.999 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-5.143 -5.280 -5.420 -5.564 -5.712 -5.863 -6.019 -6.179 -6.343 -6.512 -6.685 -6.861 -7.039 -7.217 -7.393 99999.999 99999.999 99999.999 -1.612 -1.550 -1.588 -1.683 -1.815 -1.974 -2.154 -2.351 -2.565 -2.792 -3.033 -3.287 -3.551 -3.825 -4.110 -4.709 -4.836 -4.964 -5.095 -5.229 -5.366 -5.505 -5.648 -5.794 -5.944 -6.097 -6.253 -6.412 -6.575 -6.739 -6.905 -7.070 -7.234 -7.394 99999.999 99999.999 -1.609 -1.547 -1.585 -1.679 -1.811 -1.969 -2.147 -2.343 -2.555 -2.780 -3.019 -3.269 -3.530 -3.801 -4.081 -4.671 -4.795 -4.921 -5.050 -5.180 -5.314 -5.450 -5.589 -5.730 -5.875 -6.022 -6.172 -6.324 -6.479 -6.635 -6.792 -6.948 -7.103 -7.255 -7.403 -7.546 -1.607 -1.544 -1.581 -1.675 -1.806 -1.963 -2.141 -2.335 -2.545 -2.769 -3.005 -3.253 -3.511 -3.778 -4.054 -4.635 -4.757 -4.880 -5.006 -5.134 -5.264 -5.397 -5.532 -5.670 -5.810 -5.953 -6.098 -6.245 -6.393 -6.543 -6.693 -6.843 -6.991 -7.137 -7.280 -7.418 -1.587 -1.519 -1.552 -1.641 -1.765 -1.914 -2.082 -2.265 -2.460 -2.667 -2.883 -3.108 -3.341 -3.581 -3.827 -4.336 -4.441 -4.546 -4.653 -4.761 -4.871 -4.981 -5.093 -5.206 -5.320 -5.435 -5.552 -5.669 -5.788 -5.907 -6.026 -6.147 -6.267 -6.387 -6.507 -6.626 -1.582 -1.504 -1.531 -1.614 -1.732 -1.874 -2.034 -2.207 -2.391 -2.584 -2.786 -2.994 -3.208 -3.428 -3.652 -4.112 -4.206 -4.300 -4.395 -4.491 -4.587 -4.685 -4.783 -4.882 -4.981 -5.081 -5.183 -5.284 -5.387 -5.490 -5.594 -5.699 -5.804 -5.909 -6.015 -6.121 -1.586 -1.496 -1.516 -1.593 -1.705 -1.841 -1.994 -2.159 -2.334 -2.516 -2.705 -2.900 -3.100 -3.304 -3.511 -3.934 -4.020 -4.106 -4.192 -4.280 -4.367 -4.455 -4.544 -4.633 -4.722 -4.812 -4.903 -4.994 -5.086 -5.178 -5.271 -5.364 -5.458 -5.553 -5.647 -5.743 -1.600 -1.495 -1.506 -1.576 -1.683 -1.813 -1.960 -2.118 -2.285 -2.458 -2.638 -2.822 -3.009 -3.200 -3.394 -3.787 -3.867 -3.947 -4.027 -4.107 -4.188 -4.269 -4.350 -4.432 -4.514 -4.597 -4.679 -4.763 -4.846 -4.930 -5.015 -5.100 -5.185 -5.271 -5.358 -5.444 -1.619 -1.498 -1.500 -1.564 -1.665 -1.789 -1.930 -2.082 -2.243 -2.409 -2.580 -2.755 -2.932 -3.112 -3.295 -3.664 -3.738 -3.813 -3.888 -3.963 -4.038 -4.114 -4.189 -4.265 -4.342 -4.418 -4.495 -4.572 -4.649 -4.727 -4.805 -4.884 -4.963 -5.042 -5.122 -5.202 -1.645 -1.505 -1.498 -1.555 -1.650 -1.770 -1.905 -2.052 -2.206 -2.366 -2.530 -2.697 -2.866 -3.037 -3.210 -3.558 -3.629 -3.699 -3.769 -3.840 -3.911 -3.982 -4.053 -4.124 -4.196 -4.267 -4.339 -4.411 -4.484 -4.556 -4.629 -4.703 -4.776 -4.850 -4.925 -4.999 -1.674 -1.515 -1.499 -1.549 -1.639 -1.753 -1.884 -2.025 -2.174 -2.328 -2.486 -2.646 -2.808 -2.971 -3.136 -3.467 -3.534 -3.600 -3.667 -3.734 -3.801 -3.868 -3.935 -4.003 -4.070 -4.138 -4.206 -4.274 -4.342 -4.411 -4.479 -4.549 -4.618 -4.688 -4.758 -4.828 99999.999 -1.528 -1.502 -1.546 -1.630 -1.739 -1.865 -2.002 -2.146 -2.295 -2.447 -2.601 -2.757 -2.913 -3.071 -3.387 -3.450 -3.514 -3.578 -3.641 -3.705 -3.769 -3.833 -3.897 -3.961 -4.025 -4.090 -4.155 -4.219 -4.285 -4.350 -4.415 -4.481 -4.547 -4.614 -4.681 HgO,aq HgO(0) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 2.000 Ref: Shock07 3 -2.000 1 1.000 20 1.000 2 6.788 6.178 5.726 5.387 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.788 6.178 5.726 5.387 5.130 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.788 6.177 5.726 5.387 5.130 4.934 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.788 6.177 5.726 5.387 5.130 4.934 4.782 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.787 6.177 5.726 5.387 5.130 4.934 4.782 4.664 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.786 6.176 5.725 5.386 5.129 4.933 4.782 4.664 4.569 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.785 6.175 5.724 5.385 5.129 4.933 4.782 4.664 4.570 4.491 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.783 6.173 5.723 5.384 5.128 4.932 4.782 4.664 4.570 4.492 4.420 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.780 6.171 5.721 5.383 5.127 4.931 4.781 4.664 4.571 4.494 4.423 4.349 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.777 6.168 5.718 5.381 5.125 4.930 4.781 4.664 4.572 4.496 4.427 4.356 4.276 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.772 6.164 5.715 5.378 5.123 4.929 4.780 4.664 4.573 4.499 4.432 4.365 4.289 4.204 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.766 6.159 5.710 5.374 5.120 4.927 4.779 4.664 4.575 4.502 4.438 4.375 4.306 4.224 4.147 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.761 6.155 5.707 5.371 5.117 4.925 4.778 4.664 4.576 4.504 4.443 4.383 4.319 4.242 4.135 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.754 6.149 5.702 5.367 5.114 4.922 4.776 4.664 4.577 4.507 4.449 4.394 4.336 4.268 4.158 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.747 6.143 5.697 5.362 5.110 4.920 4.774 4.664 4.578 4.510 4.454 4.404 4.353 4.293 4.194 5.689 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.739 6.136 5.691 5.358 5.107 4.917 4.773 4.663 4.579 4.513 4.459 4.413 4.368 4.318 4.233 4.898 5.281 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.732 6.130 5.686 5.353 5.103 4.914 4.771 4.662 4.579 4.515 4.464 4.421 4.382 4.340 4.272 4.705 4.872 5.126 5.447 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.725 6.124 5.681 5.349 5.099 4.911 4.769 4.661 4.579 4.517 4.468 4.428 4.394 4.360 4.307 4.622 4.719 4.857 5.045 5.270 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.717 6.118 5.675 5.344 5.095 4.908 4.766 4.660 4.580 4.518 4.472 4.435 4.405 4.379 4.340 4.579 4.644 4.732 4.849 4.997 5.167 5.334 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.710 6.111 5.670 5.340 5.091 4.905 4.764 4.659 4.579 4.520 4.475 4.441 4.416 4.395 4.368 4.555 4.603 4.665 4.745 4.846 4.968 5.103 5.238 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.702 6.105 5.664 5.335 5.087 4.901 4.762 4.657 4.579 4.521 4.478 4.447 4.425 4.409 4.393 4.540 4.578 4.626 4.685 4.758 4.847 4.949 5.061 5.175 5.280 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.695 6.099 5.659 5.330 5.083 4.898 4.759 4.656 4.579 4.522 4.481 4.451 4.432 4.422 4.414 4.532 4.563 4.601 4.648 4.704 4.772 4.851 4.939 5.035 5.133 5.227 5.313 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.687 6.092 5.653 5.325 5.079 4.895 4.757 4.654 4.578 4.523 4.483 4.456 4.439 4.432 4.431 4.528 4.555 4.586 4.625 4.670 4.723 4.786 4.857 4.935 5.019 5.106 5.191 5.273 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.679 6.085 5.647 5.320 5.075 4.891 4.754 4.653 4.578 4.523 4.485 4.459 4.445 4.441 4.445 4.527 4.550 4.577 4.610 4.648 4.692 4.743 4.800 4.865 4.936 5.011 5.089 5.168 5.246 5.321 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.671 6.079 5.641 5.315 5.071 4.888 4.751 4.651 4.577 4.524 4.487 4.463 4.450 4.449 4.456 4.527 4.548 4.572 4.600 4.633 4.670 4.713 4.762 4.816 4.876 4.941 5.010 5.081 5.154 5.228 5.303 99999.999 99999.999 99999.999 99999.999 99999.999 6.664 6.072 5.636 5.310 5.066 4.884 4.749 4.649 4.576 4.524 4.488 4.466 4.455 4.455 4.465 4.529 4.548 4.570 4.595 4.624 4.656 4.693 4.735 4.781 4.833 4.888 4.949 5.012 5.079 5.148 5.219 5.291 5.365 99999.999 99999.999 99999.999 6.656 6.066 5.630 5.305 5.062 4.880 4.746 4.647 4.575 4.524 4.489 4.468 4.459 4.460 4.472 4.531 4.549 4.569 4.592 4.618 4.647 4.680 4.716 4.757 4.801 4.850 4.903 4.959 5.019 5.082 5.148 5.216 5.286 5.359 99999.999 99999.999 6.648 6.059 5.624 5.300 5.057 4.877 4.743 4.645 4.574 4.524 4.490 4.470 4.462 4.464 4.477 4.534 4.551 4.570 4.592 4.616 4.642 4.671 4.704 4.740 4.779 4.822 4.868 4.919 4.972 5.029 5.089 5.152 5.217 5.286 5.357 5.431 6.640 6.052 5.618 5.295 5.053 4.873 4.740 4.642 4.573 4.524 4.491 4.472 4.465 4.468 4.481 4.538 4.554 4.572 4.593 4.615 4.639 4.666 4.696 4.728 4.763 4.801 4.843 4.888 4.936 4.987 5.041 5.099 5.159 5.222 5.289 5.358 6.558 5.982 5.557 5.241 5.006 4.832 4.706 4.616 4.555 4.515 4.492 4.483 4.486 4.497 4.518 4.580 4.596 4.612 4.629 4.647 4.666 4.685 4.705 4.726 4.748 4.771 4.794 4.818 4.843 4.869 4.896 4.924 4.953 4.983 5.014 5.047 6.473 5.909 5.492 5.183 4.955 4.787 4.667 4.584 4.530 4.498 4.483 4.483 4.493 4.513 4.541 4.616 4.634 4.652 4.671 4.690 4.710 4.730 4.751 4.772 4.794 4.816 4.838 4.860 4.883 4.906 4.929 4.952 4.975 4.999 5.022 5.046 6.385 5.834 5.426 5.124 4.901 4.740 4.626 4.548 4.500 4.474 4.467 4.473 4.491 4.518 4.553 4.642 4.662 4.682 4.703 4.725 4.747 4.770 4.792 4.815 4.839 4.862 4.886 4.910 4.934 4.958 4.982 5.005 5.029 5.053 5.077 5.100 6.295 5.757 5.358 5.062 4.846 4.690 4.581 4.509 4.466 4.446 4.445 4.458 4.482 4.516 4.557 4.658 4.680 4.703 4.726 4.750 4.775 4.799 4.824 4.850 4.875 4.901 4.927 4.953 4.978 5.004 5.030 5.056 5.082 5.107 5.132 5.157 6.203 5.679 5.288 5.000 4.789 4.639 4.535 4.468 4.430 4.415 4.419 4.437 4.468 4.507 4.554 4.666 4.691 4.716 4.741 4.767 4.794 4.821 4.848 4.875 4.903 4.931 4.958 4.986 5.014 5.042 5.070 5.098 5.126 5.153 5.180 5.208 6.111 5.600 5.217 4.936 4.731 4.586 4.487 4.425 4.391 4.381 4.390 4.413 4.449 4.494 4.546 4.668 4.694 4.722 4.749 4.777 4.806 4.835 4.864 4.893 4.922 4.952 4.982 5.012 5.042 5.072 5.101 5.131 5.161 5.190 5.220 5.249 6.019 5.520 5.146 4.871 4.673 4.532 4.438 4.380 4.351 4.346 4.359 4.387 4.426 4.476 4.533 4.665 4.693 4.722 4.751 4.781 4.812 4.842 4.873 4.904 4.935 4.967 4.998 5.030 5.062 5.093 5.125 5.156 5.188 5.219 5.250 5.281 99999.999 5.441 5.075 4.806 4.613 4.478 4.388 4.335 4.310 4.308 4.325 4.357 4.402 4.455 4.517 4.657 4.687 4.718 4.749 4.780 4.812 4.844 4.877 4.910 4.943 4.976 5.009 5.042 5.075 5.109 5.142 5.175 5.208 5.241 5.273 5.306 HgOH+ HgOH(+1) P-T:All Charge = 1. Radius(Å) = 2.31 Alk. = 0.000 Ref: Shock07 3 -1.000 1 1.000 2 1.000 20 3.848 3.392 2.967 2.580 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.848 3.392 2.967 2.580 2.228 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.848 3.392 2.967 2.580 2.228 1.904 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.848 3.392 2.967 2.580 2.228 1.904 1.605 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.847 3.392 2.967 2.580 2.227 1.904 1.605 1.325 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.847 3.391 2.967 2.580 2.227 1.904 1.605 1.325 1.061 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.846 3.391 2.966 2.580 2.227 1.904 1.605 1.325 1.061 0.808 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.845 3.390 2.966 2.579 2.227 1.904 1.605 1.326 1.062 0.809 0.563 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.844 3.389 2.965 2.579 2.227 1.904 1.605 1.326 1.063 0.811 0.565 0.321 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.842 3.388 2.964 2.578 2.226 1.904 1.605 1.327 1.064 0.813 0.568 0.326 0.082 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.839 3.386 2.963 2.577 2.226 1.903 1.606 1.328 1.065 0.815 0.572 0.332 0.091 -0.147 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.836 3.384 2.961 2.576 2.225 1.903 1.606 1.328 1.067 0.818 0.577 0.340 0.102 -0.136 -0.346 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.833 3.382 2.960 2.575 2.224 1.903 1.606 1.329 1.068 0.820 0.580 0.345 0.111 -0.126 -0.368 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.830 3.379 2.957 2.573 2.223 1.902 1.606 1.330 1.070 0.823 0.585 0.353 0.123 -0.109 -0.360 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.826 3.376 2.955 2.571 2.221 1.901 1.606 1.330 1.071 0.826 0.590 0.360 0.135 -0.092 -0.339 0.701 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.822 3.373 2.953 2.569 2.220 1.900 1.605 1.331 1.073 0.828 0.594 0.367 0.145 -0.075 -0.314 -0.060 0.241 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.817 3.370 2.950 2.567 2.218 1.899 1.605 1.331 1.074 0.830 0.597 0.373 0.155 -0.059 -0.288 -0.248 -0.156 0.024 0.282 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.813 3.367 2.948 2.565 2.217 1.898 1.604 1.331 1.075 0.832 0.601 0.379 0.164 -0.045 -0.263 -0.332 -0.308 -0.242 -0.124 0.038 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.809 3.364 2.945 2.563 2.215 1.897 1.604 1.331 1.076 0.834 0.604 0.384 0.173 -0.032 -0.241 -0.379 -0.385 -0.367 -0.320 -0.241 -0.134 -0.020 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.804 3.360 2.942 2.561 2.214 1.896 1.603 1.331 1.076 0.835 0.607 0.389 0.180 -0.021 -0.221 -0.408 -0.430 -0.438 -0.427 -0.395 -0.340 -0.268 -0.189 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.800 3.357 2.940 2.559 2.212 1.895 1.602 1.331 1.077 0.837 0.609 0.393 0.186 -0.011 -0.204 -0.426 -0.459 -0.481 -0.491 -0.487 -0.466 -0.429 -0.380 -0.325 -0.272 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.795 3.353 2.937 2.556 2.210 1.893 1.601 1.331 1.077 0.838 0.612 0.396 0.192 -0.002 -0.189 -0.438 -0.478 -0.510 -0.533 -0.545 -0.546 -0.534 -0.510 -0.477 -0.439 -0.401 -0.366 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.791 3.350 2.934 2.554 2.208 1.892 1.600 1.330 1.077 0.839 0.614 0.400 0.197 0.005 -0.178 -0.446 -0.491 -0.529 -0.561 -0.584 -0.599 -0.604 -0.600 -0.586 -0.565 -0.539 -0.511 -0.484 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.786 3.346 2.931 2.551 2.206 1.890 1.599 1.330 1.078 0.840 0.615 0.403 0.201 0.011 -0.168 -0.452 -0.500 -0.543 -0.580 -0.612 -0.636 -0.653 -0.662 -0.663 -0.657 -0.645 -0.628 -0.609 -0.588 -0.568 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.781 3.343 2.928 2.549 2.204 1.888 1.598 1.329 1.078 0.841 0.617 0.405 0.205 0.016 -0.161 -0.455 -0.506 -0.552 -0.594 -0.631 -0.662 -0.688 -0.707 -0.719 -0.725 -0.724 -0.719 -0.709 -0.696 -0.681 -0.665 99999.999 99999.999 99999.999 99999.999 99999.999 3.777 3.339 2.925 2.546 2.202 1.887 1.597 1.328 1.078 0.842 0.619 0.407 0.208 0.020 -0.155 -0.457 -0.509 -0.558 -0.604 -0.645 -0.681 -0.713 -0.739 -0.760 -0.775 -0.784 -0.788 -0.788 -0.784 -0.776 -0.766 -0.754 -0.739 99999.999 99999.999 99999.999 3.772 3.335 2.922 2.544 2.200 1.885 1.596 1.328 1.077 0.842 0.620 0.409 0.211 0.024 -0.151 -0.458 -0.512 -0.563 -0.610 -0.655 -0.695 -0.731 -0.763 -0.790 -0.812 -0.830 -0.842 -0.850 -0.854 -0.854 -0.850 -0.844 -0.835 -0.823 99999.999 99999.999 3.767 3.331 2.919 2.541 2.197 1.883 1.594 1.327 1.077 0.842 0.621 0.411 0.213 0.027 -0.148 -0.458 -0.513 -0.566 -0.615 -0.662 -0.705 -0.745 -0.781 -0.813 -0.841 -0.864 -0.883 -0.898 -0.909 -0.916 -0.920 -0.920 -0.917 -0.910 -0.901 -0.889 3.762 3.327 2.915 2.538 2.195 1.881 1.593 1.326 1.077 0.843 0.622 0.413 0.215 0.029 -0.146 -0.458 -0.514 -0.567 -0.618 -0.667 -0.712 -0.755 -0.794 -0.830 -0.862 -0.891 -0.915 -0.936 -0.953 -0.967 -0.976 -0.982 -0.985 -0.985 -0.982 -0.975 3.709 3.286 2.880 2.508 2.169 1.860 1.575 1.313 1.069 0.841 0.626 0.423 0.231 0.049 -0.123 -0.440 -0.499 -0.556 -0.613 -0.668 -0.721 -0.774 -0.825 -0.875 -0.923 -0.970 -1.016 -1.060 -1.103 -1.145 -1.185 -1.223 -1.260 -1.296 -1.329 -1.361 3.652 3.240 2.842 2.474 2.139 1.834 1.553 1.295 1.055 0.832 0.622 0.424 0.237 0.060 -0.108 -0.419 -0.478 -0.535 -0.592 -0.647 -0.701 -0.755 -0.807 -0.858 -0.909 -0.959 -1.007 -1.056 -1.103 -1.149 -1.195 -1.240 -1.284 -1.328 -1.371 -1.413 3.592 3.192 2.800 2.438 2.107 1.805 1.528 1.273 1.037 0.818 0.612 0.419 0.237 0.064 -0.100 -0.404 -0.462 -0.518 -0.573 -0.628 -0.681 -0.734 -0.785 -0.836 -0.886 -0.936 -0.985 -1.033 -1.080 -1.127 -1.173 -1.219 -1.265 -1.309 -1.354 -1.398 3.529 3.141 2.756 2.399 2.072 1.773 1.500 1.249 1.016 0.800 0.599 0.409 0.231 0.062 -0.098 -0.395 -0.451 -0.506 -0.560 -0.613 -0.665 -0.717 -0.767 -0.817 -0.866 -0.915 -0.963 -1.010 -1.057 -1.103 -1.148 -1.193 -1.238 -1.282 -1.326 -1.370 3.464 3.089 2.711 2.358 2.035 1.740 1.470 1.222 0.993 0.780 0.582 0.396 0.221 0.056 -0.100 -0.390 -0.445 -0.499 -0.552 -0.604 -0.655 -0.705 -0.754 -0.803 -0.851 -0.898 -0.945 -0.991 -1.037 -1.082 -1.126 -1.170 -1.214 -1.257 -1.300 -1.343 3.398 3.035 2.664 2.317 1.998 1.706 1.439 1.193 0.967 0.757 0.562 0.380 0.208 0.046 -0.107 -0.390 -0.444 -0.496 -0.548 -0.599 -0.648 -0.697 -0.746 -0.793 -0.840 -0.886 -0.932 -0.977 -1.021 -1.065 -1.109 -1.152 -1.194 -1.236 -1.278 -1.320 3.332 2.981 2.616 2.274 1.959 1.670 1.406 1.164 0.940 0.733 0.541 0.361 0.193 0.034 -0.116 -0.394 -0.446 -0.497 -0.548 -0.597 -0.646 -0.694 -0.741 -0.788 -0.833 -0.879 -0.923 -0.967 -1.010 -1.053 -1.096 -1.138 -1.179 -1.220 -1.261 -1.301 99999.999 2.926 2.568 2.230 1.919 1.634 1.373 1.133 0.912 0.708 0.518 0.341 0.175 0.019 -0.128 -0.400 -0.451 -0.502 -0.551 -0.599 -0.647 -0.694 -0.740 -0.786 -0.830 -0.875 -0.918 -0.961 -1.003 -1.045 -1.087 -1.128 -1.168 -1.208 -1.248 -1.287 HHgO2- HHgO2(-1) P-T:All Charge =-1. Radius(Å) = 1.81 Alk. = 3.000 Ref: Shock07 3 -3.000 1 1.000 20 2.000 2 22.667 21.122 19.912 18.952 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.667 21.122 19.912 18.952 18.184 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.667 21.121 19.912 18.951 18.183 17.567 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.666 21.121 19.911 18.951 18.182 17.566 17.072 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.664 21.119 19.910 18.949 18.181 17.565 17.070 16.677 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.661 21.117 19.907 18.947 18.179 17.563 17.068 16.675 16.367 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.657 21.113 19.904 18.944 18.176 17.560 17.065 16.672 16.364 16.130 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.652 21.108 19.899 18.940 18.172 17.555 17.061 16.668 16.359 16.125 15.958 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.644 21.101 19.893 18.934 18.166 17.549 17.055 16.661 16.353 16.118 15.950 15.850 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.633 21.092 19.884 18.925 18.158 17.541 17.047 16.653 16.344 16.108 15.939 15.835 15.810 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.619 21.079 19.873 18.914 18.147 17.531 17.037 16.642 16.333 16.096 15.924 15.817 15.783 15.866 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.601 21.063 19.858 18.900 18.134 17.518 17.023 16.629 16.318 16.080 15.906 15.795 15.752 15.804 16.109 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.587 21.051 19.847 18.889 18.123 17.507 17.013 16.618 16.307 16.067 15.893 15.779 15.730 15.765 15.969 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.566 21.033 19.830 18.874 18.108 17.492 16.998 16.603 16.291 16.050 15.873 15.756 15.700 15.717 15.851 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.546 21.015 19.813 18.858 18.093 17.477 16.983 16.587 16.275 16.033 15.854 15.734 15.672 15.677 15.772 18.375 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.525 20.997 19.797 18.842 18.077 17.462 16.968 16.572 16.259 16.016 15.836 15.713 15.646 15.641 15.712 16.819 17.614 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.505 20.979 19.780 18.826 18.062 17.447 16.953 16.557 16.243 16.000 15.818 15.692 15.622 15.609 15.663 16.391 16.761 17.328 18.148 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.484 20.961 19.763 18.811 18.047 17.432 16.938 16.542 16.228 15.983 15.800 15.673 15.598 15.579 15.621 16.163 16.396 16.720 17.170 17.764 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.464 20.942 19.747 18.795 18.031 17.417 16.923 16.527 16.212 15.967 15.783 15.653 15.576 15.551 15.584 16.010 16.179 16.400 16.690 17.066 17.534 18.081 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.443 20.924 19.730 18.779 18.016 17.402 16.908 16.512 16.197 15.951 15.765 15.634 15.554 15.525 15.549 15.896 16.027 16.193 16.402 16.665 16.991 17.380 17.824 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.423 20.906 19.713 18.763 18.001 17.387 16.893 16.497 16.182 15.935 15.748 15.615 15.533 15.500 15.518 15.805 15.911 16.043 16.205 16.404 16.645 16.933 17.267 17.641 18.043 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.402 20.888 19.696 18.747 17.986 17.372 16.878 16.482 16.166 15.919 15.732 15.597 15.512 15.475 15.488 15.729 15.818 15.927 16.058 16.217 16.406 16.629 16.887 17.181 17.504 17.850 18.208 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.382 20.870 19.679 18.731 17.970 17.357 16.864 16.467 16.151 15.904 15.715 15.579 15.492 15.451 15.459 15.664 15.740 15.832 15.942 16.073 16.227 16.407 16.614 16.850 17.112 17.397 17.700 18.014 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.361 20.851 19.662 18.715 17.955 17.342 16.849 16.452 16.136 15.888 15.698 15.561 15.472 15.428 15.431 15.607 15.673 15.753 15.847 15.958 16.087 16.236 16.407 16.601 16.818 17.055 17.311 17.581 17.861 18.145 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.341 20.833 19.646 18.699 17.940 17.328 16.834 16.438 16.121 15.872 15.682 15.543 15.452 15.406 15.404 15.556 15.614 15.684 15.766 15.862 15.973 16.100 16.245 16.408 16.590 16.791 17.008 17.240 17.483 17.735 17.992 99999.999 99999.999 99999.999 99999.999 99999.999 22.320 20.815 19.629 18.683 17.924 17.313 16.819 16.423 16.106 15.857 15.666 15.526 15.433 15.384 15.378 15.509 15.561 15.623 15.696 15.780 15.877 15.987 16.112 16.252 16.408 16.580 16.767 16.967 17.180 17.402 17.631 17.864 18.100 99999.999 99999.999 99999.999 22.299 20.797 19.612 18.667 17.909 17.298 16.805 16.408 16.091 15.842 15.650 15.509 15.414 15.362 15.353 15.467 15.513 15.569 15.633 15.708 15.794 15.891 16.001 16.124 16.260 16.409 16.571 16.746 16.932 17.128 17.332 17.542 17.756 17.972 99999.999 99999.999 22.279 20.778 19.595 18.651 17.894 17.283 16.790 16.393 16.077 15.827 15.634 15.492 15.395 15.341 15.328 15.428 15.470 15.520 15.578 15.645 15.722 15.809 15.906 16.015 16.135 16.266 16.409 16.563 16.728 16.902 17.084 17.272 17.466 17.663 17.863 18.063 22.258 20.760 19.578 18.635 17.878 17.268 16.775 16.379 16.062 15.812 15.618 15.475 15.377 15.321 15.304 15.391 15.429 15.474 15.527 15.588 15.658 15.736 15.823 15.921 16.028 16.145 16.272 16.409 16.556 16.711 16.874 17.044 17.220 17.400 17.583 17.768 22.052 20.576 19.408 18.475 17.725 17.119 16.629 16.234 15.917 15.665 15.467 15.317 15.209 15.137 15.099 15.113 15.129 15.150 15.175 15.205 15.238 15.276 15.318 15.365 15.415 15.470 15.528 15.591 15.657 15.728 15.802 15.879 15.960 16.045 16.132 16.222 21.847 20.393 19.238 18.315 17.572 16.971 16.485 16.092 15.776 15.524 15.325 15.171 15.057 14.978 14.929 14.910 14.918 14.929 14.944 14.962 14.983 15.007 15.034 15.064 15.097 15.133 15.171 15.212 15.255 15.301 15.349 15.399 15.452 15.506 15.562 15.620 21.642 20.209 19.069 18.155 17.420 16.825 16.343 15.953 15.638 15.387 15.187 15.033 14.916 14.832 14.777 14.741 14.744 14.751 14.760 14.772 14.787 14.804 14.824 14.847 14.871 14.898 14.928 14.959 14.992 15.027 15.064 15.102 15.142 15.184 15.227 15.272 21.438 20.027 18.900 17.997 17.268 16.679 16.202 15.815 15.503 15.253 15.054 14.900 14.782 14.696 14.638 14.591 14.592 14.595 14.601 14.610 14.621 14.635 14.651 14.669 14.689 14.711 14.735 14.761 14.789 14.818 14.849 14.882 14.915 14.951 14.987 15.024 21.235 19.845 18.732 17.839 17.118 16.535 16.062 15.680 15.370 15.122 14.925 14.771 14.653 14.566 14.506 14.454 14.452 14.454 14.458 14.465 14.474 14.485 14.499 14.514 14.532 14.551 14.572 14.595 14.619 14.645 14.672 14.701 14.731 14.762 14.795 14.828 21.032 19.664 18.565 17.682 16.969 16.392 15.925 15.546 15.240 14.994 14.798 14.645 14.528 14.441 14.380 14.324 14.322 14.323 14.326 14.331 14.339 14.348 14.360 14.374 14.390 14.407 14.427 14.447 14.470 14.493 14.519 14.545 14.573 14.602 14.632 14.663 20.830 19.484 18.399 17.526 16.821 16.251 15.788 15.414 15.111 14.868 14.674 14.522 14.406 14.319 14.259 14.201 14.199 14.199 14.201 14.205 14.212 14.221 14.232 14.245 14.259 14.276 14.294 14.313 14.334 14.356 14.380 14.405 14.431 14.458 14.487 14.516 99999.999 19.305 18.234 17.371 16.675 16.111 15.653 15.283 14.984 14.744 14.552 14.402 14.287 14.202 14.141 14.084 14.081 14.080 14.082 14.086 14.093 14.101 14.111 14.123 14.137 14.153 14.170 14.188 14.208 14.230 14.253 14.277 14.302 14.328 14.355 14.384 Hg(OH)2,aq Hg(OH)2(0) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 3 -2.000 1 2.000 2 1.000 20 7.052 6.187 5.484 4.909 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.052 6.187 5.484 4.909 4.435 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.053 6.188 5.485 4.910 4.436 4.039 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.055 6.190 5.487 4.912 4.438 4.041 3.705 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.059 6.194 5.491 4.916 4.441 4.044 3.708 3.419 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.065 6.200 5.496 4.921 4.446 4.049 3.713 3.424 3.172 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.073 6.208 5.505 4.929 4.454 4.056 3.720 3.431 3.179 2.954 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.085 6.221 5.517 4.941 4.465 4.067 3.730 3.441 3.189 2.964 2.755 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.102 6.238 5.533 4.957 4.480 4.081 3.744 3.455 3.203 2.978 2.770 2.569 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.124 6.260 5.555 4.978 4.500 4.101 3.763 3.473 3.221 2.996 2.789 2.590 2.391 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.153 6.290 5.584 5.005 4.526 4.126 3.787 3.497 3.244 3.020 2.814 2.618 2.422 2.226 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.190 6.328 5.620 5.040 4.560 4.158 3.818 3.527 3.274 3.050 2.846 2.652 2.462 2.267 2.084 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.218 6.357 5.649 5.067 4.585 4.183 3.842 3.551 3.297 3.073 2.870 2.678 2.492 2.301 2.088 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.258 6.398 5.688 5.105 4.622 4.218 3.876 3.584 3.330 3.106 2.904 2.715 2.534 2.350 2.132 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.298 6.438 5.728 5.143 4.658 4.252 3.910 3.616 3.362 3.138 2.937 2.751 2.575 2.398 2.190 3.479 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.337 6.478 5.767 5.180 4.694 4.286 3.942 3.648 3.393 3.170 2.969 2.786 2.614 2.445 2.250 2.714 3.057 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.375 6.518 5.805 5.217 4.729 4.320 3.975 3.680 3.424 3.200 3.001 2.820 2.652 2.490 2.310 2.540 2.669 2.886 3.168 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.413 6.557 5.843 5.253 4.763 4.353 4.007 3.711 3.455 3.231 3.032 2.853 2.688 2.533 2.366 2.476 2.535 2.635 2.787 2.975 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.451 6.595 5.880 5.289 4.797 4.386 4.039 3.742 3.485 3.261 3.062 2.885 2.723 2.574 2.420 2.451 2.478 2.528 2.608 2.720 2.855 2.987 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.487 6.633 5.917 5.324 4.831 4.419 4.070 3.772 3.515 3.290 3.092 2.916 2.757 2.612 2.469 2.445 2.454 2.478 2.521 2.586 2.672 2.772 2.874 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.524 6.671 5.954 5.359 4.865 4.451 4.101 3.802 3.544 3.319 3.121 2.946 2.789 2.648 2.514 2.448 2.447 2.456 2.478 2.514 2.567 2.635 2.712 2.792 2.865 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.560 6.708 5.990 5.394 4.898 4.482 4.131 3.831 3.573 3.348 3.150 2.975 2.820 2.683 2.556 2.458 2.449 2.448 2.457 2.476 2.508 2.551 2.605 2.667 2.732 2.794 2.849 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.595 6.744 6.025 5.428 4.930 4.513 4.161 3.860 3.601 3.376 3.178 3.004 2.850 2.715 2.593 2.472 2.458 2.450 2.450 2.458 2.475 2.501 2.537 2.582 2.632 2.686 2.740 2.791 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.630 6.781 6.061 5.462 4.963 4.544 4.191 3.889 3.630 3.404 3.206 3.032 2.879 2.745 2.628 2.488 2.471 2.458 2.452 2.451 2.458 2.473 2.495 2.526 2.563 2.605 2.651 2.698 2.745 2.791 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.665 6.816 6.096 5.495 4.995 4.575 4.220 3.918 3.657 3.431 3.233 3.059 2.907 2.774 2.659 2.507 2.486 2.470 2.459 2.453 2.453 2.459 2.471 2.490 2.516 2.547 2.584 2.623 2.665 2.709 2.753 99999.999 99999.999 99999.999 99999.999 99999.999 7.699 6.852 6.130 5.528 5.026 4.605 4.249 3.946 3.685 3.458 3.260 3.086 2.934 2.802 2.688 2.526 2.503 2.484 2.470 2.459 2.454 2.454 2.459 2.470 2.486 2.508 2.535 2.567 2.602 2.640 2.680 2.723 2.768 99999.999 99999.999 99999.999 7.733 6.887 6.164 5.561 5.057 4.635 4.278 3.974 3.712 3.485 3.286 3.112 2.960 2.828 2.715 2.546 2.522 2.501 2.483 2.470 2.460 2.455 2.455 2.459 2.469 2.483 2.502 2.526 2.554 2.585 2.620 2.658 2.699 2.743 99999.999 99999.999 7.767 6.922 6.198 5.593 5.088 4.665 4.306 4.001 3.739 3.511 3.312 3.138 2.986 2.853 2.740 2.567 2.541 2.518 2.499 2.483 2.470 2.462 2.457 2.456 2.460 2.468 2.481 2.498 2.519 2.544 2.572 2.604 2.640 2.679 2.722 2.768 7.800 6.956 6.232 5.626 5.119 4.694 4.334 4.028 3.765 3.537 3.338 3.163 3.011 2.878 2.764 2.588 2.561 2.537 2.516 2.498 2.483 2.471 2.463 2.459 2.458 2.461 2.468 2.479 2.494 2.513 2.536 2.562 2.592 2.626 2.663 2.704 8.112 7.282 6.550 5.931 5.410 4.972 4.601 4.286 4.015 3.781 3.578 3.401 3.246 3.110 2.992 2.802 2.770 2.740 2.712 2.686 2.662 2.639 2.618 2.598 2.581 2.564 2.549 2.536 2.525 2.515 2.506 2.500 2.495 2.492 2.490 2.491 8.396 7.582 6.843 6.212 5.679 5.229 4.847 4.522 4.243 4.003 3.796 3.615 3.457 3.319 3.199 3.003 2.970 2.938 2.909 2.881 2.854 2.829 2.806 2.783 2.762 2.742 2.723 2.705 2.688 2.672 2.657 2.643 2.629 2.617 2.605 2.594 8.659 7.861 7.117 6.476 5.930 5.468 5.075 4.741 4.455 4.208 3.996 3.811 3.650 3.510 3.387 3.188 3.154 3.122 3.091 3.063 3.035 3.010 2.985 2.962 2.940 2.919 2.899 2.880 2.861 2.844 2.827 2.811 2.796 2.781 2.767 2.754 8.904 8.123 7.376 6.724 6.167 5.694 5.291 4.948 4.653 4.401 4.182 3.993 3.829 3.686 3.562 3.358 3.324 3.291 3.260 3.231 3.203 3.177 3.152 3.129 3.106 3.085 3.064 3.045 3.027 3.009 2.992 2.976 2.960 2.945 2.930 2.916 9.135 8.373 7.622 6.961 6.393 5.909 5.496 5.144 4.842 4.582 4.359 4.165 3.997 3.851 3.724 3.517 3.482 3.449 3.417 3.388 3.360 3.333 3.308 3.284 3.261 3.240 3.219 3.199 3.181 3.163 3.146 3.130 3.114 3.099 3.085 3.071 9.355 8.611 7.857 7.187 6.610 6.115 5.693 5.332 5.022 4.756 4.526 4.328 4.156 4.007 3.877 3.666 3.630 3.597 3.565 3.534 3.506 3.479 3.453 3.429 3.406 3.384 3.363 3.344 3.325 3.307 3.290 3.274 3.258 3.243 3.229 3.215 9.565 8.841 8.084 7.406 6.818 6.314 5.883 5.513 5.195 4.922 4.687 4.484 4.308 4.155 4.022 3.807 3.770 3.736 3.704 3.673 3.644 3.616 3.590 3.565 3.542 3.520 3.499 3.479 3.460 3.442 3.425 3.408 3.393 3.378 3.363 3.350 99999.999 9.064 8.304 7.618 7.021 6.507 6.066 5.688 5.363 5.083 4.842 4.633 4.453 4.297 4.161 3.941 3.904 3.869 3.835 3.804 3.774 3.746 3.720 3.694 3.671 3.648 3.627 3.606 3.587 3.569 3.551 3.535 3.519 3.504 3.490 3.476 HgS(HS)- HgS(HS)(-) P-T:All Charge =-1. Radius(Å) = 1.81 Alk. = 0.000 Ref: Shock07 3 -1.000 1 1.000 20 2.000 6 -36.414 -33.534 -31.183 -29.235 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -36.414 -33.534 -31.183 -29.235 -27.606 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -36.413 -33.533 -31.182 -29.234 -27.605 -26.237 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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-17.620 -17.615 -17.613 -17.615 -35.338 -32.438 -30.096 -28.155 -26.521 -25.133 -23.944 -22.920 -22.034 -21.266 -20.599 -20.020 -19.517 -19.080 -18.702 -18.093 -17.992 -17.898 -17.809 -17.727 -17.650 -17.578 -17.512 -17.451 -17.395 -17.344 -17.298 -17.256 -17.219 -17.186 -17.157 -17.132 -17.112 -17.095 -17.082 -17.072 -35.240 -32.313 -29.961 -28.015 -26.379 -24.988 -23.796 -22.766 -21.874 -21.097 -20.419 -19.828 -19.311 -18.859 -18.464 -17.821 -17.712 -17.610 -17.514 -17.423 -17.338 -17.258 -17.184 -17.114 -17.049 -16.989 -16.934 -16.883 -16.836 -16.793 -16.755 -16.720 -16.690 -16.663 -16.640 -16.620 -35.163 -32.205 -29.843 -27.892 -26.252 -24.858 -23.661 -22.628 -21.730 -20.946 -20.260 -19.658 -19.130 -18.665 -18.257 -17.585 -17.470 -17.362 -17.259 -17.162 -17.070 -16.984 -16.902 -16.826 -16.754 -16.686 -16.623 -16.565 -16.510 -16.460 -16.414 -16.371 -16.333 -16.298 -16.266 -16.239 -35.105 -32.113 -29.738 -27.781 -26.137 -24.739 -23.540 -22.502 -21.599 -20.810 -20.116 -19.506 -18.968 -18.494 -18.074 -17.377 -17.257 -17.144 -17.036 -16.933 -16.836 -16.744 -16.657 -16.575 -16.497 -16.424 -16.355 -16.290 -16.229 -16.173 -16.120 -16.071 -16.026 -15.984 -15.946 -15.912 -35.063 -32.033 -29.645 -27.681 -26.032 -24.631 -23.428 -22.387 -21.480 -20.685 -19.986 -19.369 -18.823 -18.340 -17.911 -17.193 -17.069 -16.951 -16.838 -16.731 -16.629 -16.533 -16.441 -16.354 -16.271 -16.193 -16.119 -16.049 -15.983 -15.922 -15.864 -15.810 -15.759 -15.712 -15.669 -15.629 99999.999 -31.964 -29.561 -27.590 -25.937 -24.532 -23.326 -22.281 -21.370 -20.571 -19.867 -19.244 -18.692 -18.201 -17.763 -17.028 -16.900 -16.778 -16.662 -16.551 -16.445 -16.344 -16.248 -16.157 -16.070 -15.988 -15.910 -15.836 -15.766 -15.700 -15.638 -15.579 -15.524 -15.473 -15.425 -15.381 HgS(HS)- HgS(HS)(-) P-T:All Charge =-1. Radius(Å) = 1.81 Alk. = 0.000 Ref: Shock07 4 1.000 1 -4.000 31 1.000 20 2.000 4 267.783 243.100 221.696 202.993 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 267.783 243.100 221.696 202.993 186.492 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 267.788 243.104 221.700 202.996 186.495 171.799 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 267.796 243.112 221.707 203.003 186.502 171.806 158.597 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 267.809 243.125 221.719 203.015 186.514 171.817 158.608 146.634 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 267.831 243.145 221.738 203.034 186.532 171.835 158.627 146.652 135.703 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 267.863 243.175 221.767 203.061 186.559 171.862 158.654 146.680 135.733 125.628 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 267.909 243.219 221.809 203.101 186.598 171.900 158.692 146.720 135.775 125.676 116.250 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 267.972 243.279 221.866 203.156 186.651 171.953 158.746 146.775 135.834 125.740 116.326 107.417 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 268.057 243.359 221.942 203.229 186.722 172.023 158.817 146.849 135.911 125.825 116.426 107.543 98.974 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 268.167 243.463 222.041 203.325 186.815 172.115 158.909 146.943 136.011 125.935 116.553 107.703 99.198 90.727 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 268.308 243.597 222.169 203.447 186.934 172.232 159.027 147.064 136.139 126.074 116.713 107.902 99.469 91.160 82.207 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 268.417 243.701 222.267 203.541 187.025 172.322 159.117 147.157 136.236 126.180 116.834 108.050 99.666 91.460 82.859 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 268.573 243.848 222.407 203.675 187.156 172.451 159.246 147.289 136.374 126.329 117.003 108.254 99.934 91.851 83.577 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 268.728 243.994 222.545 203.808 187.285 172.578 159.373 147.418 136.509 126.475 117.167 108.449 100.185 92.205 84.168 66.027 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 268.881 244.139 222.683 203.940 187.412 172.703 159.498 147.546 136.642 126.617 117.326 108.637 100.421 92.529 84.680 69.772 65.426 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 269.033 244.283 222.819 204.070 187.538 172.827 159.622 147.672 136.773 126.757 117.481 108.817 100.644 92.828 85.134 70.948 67.619 63.818 59.194 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 269.184 244.425 222.954 204.199 187.664 172.950 159.744 147.796 136.901 126.893 117.631 108.990 100.856 93.105 85.541 71.687 68.680 65.494 62.006 58.061 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 269.334 244.566 223.088 204.328 187.787 173.071 159.865 147.918 137.028 127.027 117.777 109.157 101.056 93.363 85.908 72.247 69.401 66.473 63.410 60.142 56.591 52.711 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 269.482 244.706 223.221 204.454 187.910 173.192 159.985 148.039 137.152 127.159 117.920 109.318 101.248 93.603 86.241 72.708 69.961 67.176 64.326 61.374 58.277 54.996 51.510 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 269.630 244.846 223.353 204.580 188.032 173.311 160.103 148.159 137.275 127.288 118.060 109.474 101.430 93.827 86.544 73.106 70.427 67.735 65.012 62.238 59.387 56.433 53.357 50.149 46.822 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 269.776 244.984 223.483 204.705 188.152 173.428 160.220 148.276 137.396 127.415 118.196 109.625 101.604 94.038 86.820 73.459 70.830 68.204 65.567 62.907 60.206 57.449 54.621 51.710 48.715 45.648 42.530 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 269.922 245.121 223.613 204.829 188.272 173.545 160.336 148.393 137.516 127.539 118.329 109.772 101.771 94.236 87.072 73.778 71.189 68.612 66.038 63.457 60.858 58.230 55.561 52.844 50.073 47.251 44.387 41.499 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 270.066 245.257 223.742 204.952 188.390 173.661 160.450 148.508 137.633 127.662 118.460 109.914 101.930 94.422 87.303 74.072 71.515 68.977 66.450 63.928 61.403 58.865 56.307 53.722 51.106 48.458 45.781 43.083 40.379 37.685 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 270.210 245.392 223.869 205.074 188.508 173.776 160.564 148.622 137.750 127.783 118.588 110.053 102.084 94.599 87.516 74.344 71.814 69.307 66.819 64.343 61.873 59.402 56.925 54.436 51.931 49.408 46.869 44.317 41.760 39.209 36.677 99999.999 99999.999 99999.999 99999.999 99999.999 270.352 245.526 223.996 205.195 188.624 173.889 160.676 148.735 137.864 127.902 118.713 110.188 102.233 94.766 87.713 74.599 72.091 69.611 67.154 64.715 62.289 59.870 57.455 55.038 52.616 50.187 47.750 45.309 42.867 40.432 38.011 35.616 33.256 99999.999 99999.999 99999.999 270.494 245.659 224.122 205.315 188.740 174.002 160.787 148.846 137.978 128.019 118.836 110.320 102.376 94.926 87.896 74.839 72.351 69.893 67.463 65.054 62.664 60.287 57.920 55.559 53.201 50.844 48.487 46.132 43.780 41.437 39.108 36.800 34.522 32.282 99999.999 99999.999 270.635 245.792 224.247 205.434 188.855 174.114 160.898 148.957 138.090 128.135 118.958 110.449 102.516 95.080 88.070 75.067 72.596 70.157 67.749 65.366 63.006 60.663 58.335 56.019 53.712 51.412 49.119 46.831 44.552 42.283 40.029 37.794 35.586 33.411 31.274 29.182 270.775 245.923 224.371 205.552 188.969 174.225 161.007 149.066 138.201 128.249 119.077 110.575 102.652 95.229 88.235 75.284 72.827 70.406 68.017 65.657 63.321 61.007 58.712 56.433 54.168 51.914 49.671 47.439 45.217 43.009 40.816 38.644 36.495 34.375 32.290 30.244 272.130 247.196 225.571 206.693 190.064 175.288 162.051 150.104 139.248 129.318 120.184 111.736 103.883 96.551 89.672 77.058 74.692 72.371 70.093 67.856 65.657 63.495 61.367 59.271 57.206 55.171 53.163 51.182 49.227 47.297 45.392 43.511 41.654 39.821 38.012 36.227 273.418 248.402 226.706 207.770 191.095 176.284 163.023 151.064 140.206 130.286 121.172 112.756 104.946 97.667 90.855 78.420 76.099 73.826 71.600 69.418 67.279 65.180 63.120 61.097 59.109 57.155 55.233 53.341 51.480 49.648 47.843 46.065 44.313 42.586 40.884 39.206 274.653 249.555 227.789 208.794 192.073 177.226 163.939 151.963 141.097 131.178 122.075 113.677 105.894 98.650 91.881 79.559 77.264 75.020 72.825 70.676 68.571 66.509 64.487 62.504 60.558 58.648 56.772 54.929 53.118 51.337 49.585 47.862 46.165 44.495 42.851 41.231 275.844 250.664 228.829 209.777 193.009 178.126 164.811 152.815 141.936 132.014 122.913 114.525 106.759 99.538 92.799 80.552 78.276 76.051 73.876 71.748 69.666 67.627 65.630 63.673 61.754 59.872 58.026 56.213 54.433 52.684 50.965 49.276 47.614 45.980 44.371 42.788 277.002 251.739 229.833 210.724 193.910 178.989 165.645 153.627 142.734 132.803 123.701 115.317 107.561 100.355 93.636 81.442 79.179 76.967 74.807 72.694 70.627 68.605 66.625 64.686 62.785 60.922 59.096 57.303 55.544 53.817 52.121 50.455 48.817 47.207 45.623 44.065 278.131 252.784 230.808 211.642 194.782 179.823 166.449 154.408 143.498 133.555 124.448 116.064 108.313 101.116 94.410 82.254 80.000 77.798 75.648 73.546 71.490 69.480 67.512 65.586 63.699 61.850 60.037 58.260 56.516 54.804 53.124 51.474 49.853 48.260 46.693 45.153 279.237 253.805 231.757 212.534 195.628 180.632 167.227 155.161 144.233 134.277 125.161 116.774 109.023 101.832 95.134 83.005 80.757 78.563 76.420 74.326 72.279 70.277 68.318 66.401 64.524 62.685 60.883 59.116 57.383 55.683 54.015 52.377 50.768 49.187 47.633 46.106 99999.999 254.806 232.685 213.405 196.452 181.418 167.982 155.892 144.943 134.973 125.847 117.453 109.701 102.511 95.818 83.707 81.464 79.275 77.137 75.049 73.008 71.012 69.060 67.150 65.280 63.448 61.654 59.895 58.170 56.479 54.819 53.190 51.590 50.018 48.474 46.956 Hg(HS)2,aq Hg(HS)2(0) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 2 1.000 20 2.000 6 -42.856 -39.665 -37.085 -34.964 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -42.856 -39.665 -37.085 -34.964 -33.206 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -42.854 -39.664 -37.083 -34.963 -33.204 -31.742 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -42.851 -39.661 -37.081 -34.960 -33.202 -31.740 -30.527 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -42.845 -39.655 -37.076 -34.955 -33.197 -31.735 -30.522 -29.523 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -42.837 -39.647 -37.068 -34.947 -33.189 -31.727 -30.514 -29.515 -28.707 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -42.824 -39.635 -37.056 -34.936 -33.178 -31.716 -30.502 -29.503 -28.694 -28.063 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -42.806 -39.618 -37.040 -34.920 -33.162 -31.700 -30.486 -29.485 -28.675 -28.042 -27.588 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -42.780 -39.594 -37.017 -34.898 -33.140 -31.678 -30.463 -29.461 -28.649 -28.012 -27.553 -27.288 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -42.747 -39.562 -36.986 -34.868 -33.111 -31.649 -30.433 -29.429 -28.614 -27.973 -27.506 -27.227 -27.174 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -42.703 -39.521 -36.947 -34.830 -33.073 -31.610 -30.394 -29.388 -28.569 -27.923 -27.446 -27.150 -27.067 -27.275 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -42.648 -39.468 -36.896 -34.781 -33.025 -31.562 -30.344 -29.336 -28.513 -27.859 -27.371 -27.055 -26.936 -27.078 -27.720 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -42.606 -39.427 -36.857 -34.743 -32.988 -31.525 -30.306 -29.296 -28.470 -27.811 -27.314 -26.984 -26.840 -26.936 -27.477 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -42.546 -39.370 -36.802 -34.690 -32.935 -31.472 -30.252 -29.239 -28.409 -27.744 -27.235 -26.886 -26.709 -26.747 -27.166 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -42.487 -39.314 -36.748 -34.637 -32.883 -31.420 -30.198 -29.184 -28.349 -27.678 -27.159 -26.792 -26.586 -26.573 -26.888 -27.016 99999.999 99999.999 99999.999 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-38.794 -36.246 -34.149 -32.403 -30.941 -29.711 -28.679 -27.816 -27.101 -26.515 -26.044 -25.676 -25.403 -25.220 -25.064 -25.077 -25.104 -25.147 -25.205 -25.279 -25.371 -25.482 -25.612 -25.763 -25.936 -26.130 -26.346 -26.580 -26.830 -27.089 99999.999 99999.999 99999.999 99999.999 99999.999 -41.903 -38.746 -36.200 -34.104 -32.359 -30.896 -29.666 -28.633 -27.768 -27.050 -26.460 -25.983 -25.608 -25.325 -25.128 -24.957 -24.963 -24.983 -25.017 -25.065 -25.128 -25.206 -25.300 -25.411 -25.540 -25.686 -25.849 -26.029 -26.225 -26.433 -26.652 -26.875 -27.099 99999.999 99999.999 99999.999 -41.855 -38.699 -36.154 -34.059 -32.315 -30.852 -29.622 -28.588 -27.721 -26.999 -26.405 -25.924 -25.543 -25.252 -25.043 -24.855 -24.855 -24.868 -24.894 -24.933 -24.986 -25.053 -25.135 -25.231 -25.342 -25.468 -25.608 -25.762 -25.930 -26.108 -26.295 -26.487 -26.682 -26.875 99999.999 99999.999 -41.808 -38.652 -36.108 -34.015 -32.271 -30.809 -29.578 -28.543 -27.674 -26.950 -26.352 -25.867 -25.480 -25.182 -24.964 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Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 4 2.000 1 -4.000 31 1.000 20 2.000 4 261.342 236.969 215.793 197.263 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 261.342 236.969 215.794 197.263 180.892 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 261.347 236.973 215.798 197.268 180.896 166.293 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 261.356 236.982 215.806 197.276 180.904 166.301 153.156 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 261.372 236.997 215.821 197.289 180.917 166.314 153.169 141.230 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 261.397 237.021 215.844 197.311 180.939 166.335 153.190 141.252 130.312 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 261.434 237.057 215.878 197.344 180.970 166.367 153.222 141.285 130.347 120.225 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 261.488 237.108 215.927 197.391 181.016 166.412 153.268 141.332 130.397 120.280 110.806 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 261.563 237.179 215.994 197.456 181.079 166.474 153.330 141.396 130.465 120.355 110.894 101.897 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 261.662 237.273 216.084 197.542 181.163 166.557 153.414 141.482 130.555 120.455 111.010 102.044 93.332 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 261.791 237.396 216.201 197.654 181.272 166.665 153.522 141.593 130.673 120.583 111.158 102.230 93.593 84.891 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 261.956 237.553 216.350 197.798 181.412 166.803 153.660 141.735 130.822 120.745 111.345 102.460 93.908 85.399 76.016 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 262.084 237.675 216.466 197.909 181.520 166.909 153.767 141.844 130.936 120.869 111.486 102.632 94.137 85.749 76.802 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 262.267 237.848 216.631 198.067 181.673 167.060 153.918 141.998 131.097 121.043 111.683 102.870 94.448 86.204 77.651 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 262.447 238.020 216.794 198.224 181.825 167.209 154.067 142.150 131.255 121.213 111.873 103.097 94.739 86.615 78.342 58.334 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 262.627 238.190 216.956 198.379 181.976 167.357 154.214 142.300 131.411 121.380 112.059 103.314 95.012 86.991 78.937 63.177 58.239 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 262.805 238.359 217.117 198.533 182.124 167.503 154.360 142.447 131.564 121.543 112.239 103.524 95.271 87.337 79.462 64.667 61.046 56.809 51.539 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 262.981 238.527 217.276 198.685 182.272 167.648 154.504 142.593 131.715 121.702 112.414 103.725 95.517 87.658 79.932 65.586 62.382 58.935 55.092 50.672 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 263.156 238.693 217.434 198.836 182.418 167.791 154.646 142.737 131.863 121.859 112.585 103.920 95.750 87.956 80.357 66.273 63.276 60.160 56.859 53.288 49.356 45.018 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 263.330 238.858 217.590 198.986 182.562 167.932 154.787 142.879 132.009 122.013 112.752 104.107 95.971 88.234 80.741 66.833 63.962 61.029 58.000 54.829 51.465 47.863 44.004 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 263.503 239.021 217.745 199.134 182.706 168.072 154.926 143.019 132.153 122.164 112.914 104.289 96.183 88.495 81.092 67.313 64.528 61.713 58.845 55.900 52.846 49.653 46.299 42.776 39.104 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 263.674 239.183 217.899 199.281 182.848 168.211 155.063 143.158 132.295 122.312 113.074 104.465 96.386 88.739 81.411 67.736 65.015 62.283 59.524 56.722 53.858 50.912 47.866 44.709 41.442 38.080 34.652 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 263.844 239.345 218.052 199.427 182.989 168.349 155.200 143.295 132.435 122.458 113.229 104.636 96.580 88.969 81.703 68.118 65.447 62.776 60.096 57.394 54.658 51.873 49.028 46.112 43.120 40.057 36.936 33.779 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 264.013 239.505 218.204 199.572 183.129 168.485 155.335 143.430 132.573 122.602 113.382 104.802 96.766 89.186 81.972 68.468 65.836 63.214 60.593 57.966 55.322 52.651 49.944 47.193 44.393 41.545 38.652 35.727 32.787 29.851 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 264.181 239.663 218.354 199.716 183.267 168.620 155.468 143.564 132.710 122.743 113.532 104.964 96.945 89.392 82.219 68.791 66.192 63.609 61.037 58.466 55.892 53.305 50.699 48.068 45.406 42.713 39.991 37.244 34.483 31.722 28.976 99999.999 99999.999 99999.999 99999.999 99999.999 264.347 239.821 218.504 199.859 183.405 168.754 155.600 143.697 132.845 122.883 113.678 105.122 97.119 89.587 82.449 69.094 66.522 63.972 61.438 58.914 56.394 53.872 51.343 48.801 46.243 43.667 41.072 38.462 35.843 33.223 30.613 28.026 25.474 99999.999 99999.999 99999.999 264.513 239.978 218.652 200.000 183.541 168.887 155.731 143.828 132.978 123.020 113.823 105.276 97.286 89.774 82.663 69.378 66.830 64.307 61.806 59.319 56.844 54.374 51.905 49.434 46.956 44.469 41.973 39.470 36.962 34.456 31.959 29.480 27.029 24.616 99999.999 99999.999 264.677 240.133 218.799 200.141 183.676 169.019 155.861 143.957 133.109 123.156 113.965 105.426 97.449 89.953 82.866 69.647 67.119 64.621 62.146 59.692 57.253 54.826 52.406 49.991 47.576 45.160 42.743 40.324 37.906 35.492 33.087 30.699 28.334 26.001 23.708 21.461 264.840 240.288 218.946 200.280 183.811 169.150 155.990 144.086 133.239 123.290 114.104 105.574 97.608 90.127 83.060 69.903 67.393 64.915 62.465 60.038 57.630 55.238 52.859 50.489 48.126 45.768 43.414 41.063 38.717 36.378 34.051 31.739 29.448 27.185 24.955 22.766 266.422 241.783 220.359 201.626 185.104 170.404 157.221 145.309 134.470 124.545 115.402 106.932 99.048 91.672 84.740 71.985 69.584 67.227 64.912 62.634 60.393 58.186 56.011 53.866 51.749 49.659 47.595 45.555 43.539 41.546 39.575 37.626 35.700 33.795 31.913 30.055 267.923 243.200 221.697 202.897 186.321 171.580 158.369 146.440 135.598 125.683 116.562 108.128 100.291 92.977 86.122 73.577 71.230 68.930 66.675 64.464 62.294 60.163 58.069 56.011 53.986 51.994 50.033 48.102 46.199 44.324 42.475 40.652 38.853 37.079 35.329 33.602 269.360 244.554 222.973 204.107 187.477 172.694 159.451 147.502 136.650 126.734 117.623 109.209 101.403 94.128 87.323 74.907 72.592 70.325 68.107 65.934 63.804 61.716 59.667 57.656 55.682 53.742 51.836 49.961 48.118 46.304 44.518 42.760 41.029 39.323 37.641 35.984 270.746 245.857 224.199 205.268 188.584 173.758 160.481 148.508 137.641 127.719 118.610 110.207 102.419 95.170 88.397 76.069 73.774 71.530 69.335 67.186 65.083 63.022 61.002 59.021 57.078 55.171 53.299 51.460 49.653 47.877 46.131 44.412 42.722 41.058 39.419 37.805 272.090 247.118 225.384 206.388 189.650 174.780 161.469 149.470 138.584 128.651 119.539 111.140 103.362 96.129 89.378 77.110 74.829 72.601 70.422 68.291 66.205 64.163 62.163 60.203 58.281 56.397 54.548 52.733 50.950 49.200 47.479 45.788 44.125 42.489 40.879 39.294 273.402 248.344 226.533 207.472 190.682 175.768 162.421 150.394 139.487 129.540 120.421 112.020 104.247 97.024 90.288 78.061 75.791 73.574 71.406 69.287 67.214 65.186 63.200 61.254 59.348 57.479 55.646 53.848 52.083 50.351 48.649 46.976 45.333 43.716 42.127 40.562 274.685 249.542 227.653 208.528 191.683 176.726 163.343 151.287 140.358 130.394 121.265 112.859 105.085 97.867 91.140 78.942 76.679 74.470 72.311 70.200 68.137 66.118 64.142 62.207 60.312 58.455 56.634 54.848 53.096 51.376 49.687 48.029 46.399 44.797 43.222 41.673 99999.999 250.716 228.747 209.557 192.660 177.658 164.239 152.153 141.200 131.219 122.076 113.662 105.885 98.668 91.945 79.766 77.509 75.305 73.152 71.048 68.991 66.979 65.010 63.083 61.196 59.347 57.535 55.758 54.016 52.305 50.627 48.978 47.359 45.767 44.203 42.664 KCl,aq KCl(0) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 2 1.000 12 1.000 3 2.840 2.535 2.250 1.983 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.840 2.535 2.250 1.983 1.731 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.840 2.536 2.250 1.983 1.732 1.490 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.841 2.536 2.251 1.984 1.732 1.490 1.255 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.842 2.537 2.252 1.985 1.733 1.491 1.256 1.021 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.843 2.539 2.253 1.986 1.734 1.493 1.257 1.023 0.785 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.846 2.541 2.255 1.988 1.736 1.495 1.260 1.026 0.788 0.540 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.849 2.543 2.258 1.991 1.739 1.498 1.263 1.030 0.793 0.546 0.278 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.853 2.547 2.262 1.995 1.744 1.503 1.268 1.035 0.799 0.554 0.289 -0.011 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.859 2.553 2.267 2.000 1.749 1.509 1.275 1.043 0.808 0.565 0.303 0.009 -0.344 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.866 2.560 2.273 2.007 1.756 1.516 1.283 1.052 0.819 0.578 0.321 0.035 -0.304 -0.749 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.875 2.568 2.282 2.015 1.765 1.525 1.293 1.064 0.833 0.596 0.343 0.065 -0.257 -0.666 -1.320 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.882 2.575 2.288 2.022 1.771 1.533 1.301 1.073 0.844 0.608 0.360 0.088 -0.224 -0.609 -1.182 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.892 2.584 2.297 2.031 1.781 1.543 1.312 1.086 0.859 0.626 0.383 0.119 -0.179 -0.537 -1.036 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.901 2.593 2.306 2.040 1.790 1.553 1.323 1.098 0.873 0.644 0.405 0.148 -0.137 -0.473 -0.919 -2.710 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.910 2.601 2.314 2.048 1.799 1.562 1.334 1.110 0.887 0.660 0.425 0.176 -0.099 -0.415 -0.820 -1.784 -2.353 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.918 2.610 2.323 2.057 1.808 1.572 1.344 1.121 0.900 0.676 0.445 0.202 -0.063 -0.362 -0.734 -1.514 -1.827 -2.269 -2.924 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.927 2.618 2.331 2.065 1.816 1.581 1.354 1.133 0.913 0.692 0.464 0.226 -0.030 -0.315 -0.658 -1.353 -1.586 -1.875 -2.250 -2.747 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.935 2.625 2.339 2.073 1.825 1.590 1.364 1.144 0.926 0.707 0.482 0.249 0.001 -0.271 -0.590 -1.236 -1.429 -1.655 -1.924 -2.256 -2.666 -3.166 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.942 2.633 2.346 2.081 1.833 1.598 1.374 1.154 0.938 0.721 0.500 0.271 0.030 -0.231 -0.530 -1.142 -1.312 -1.502 -1.720 -1.974 -2.274 -2.628 -3.042 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.950 2.640 2.354 2.088 1.841 1.607 1.383 1.165 0.950 0.735 0.517 0.292 0.057 -0.194 -0.476 -1.063 -1.217 -1.385 -1.572 -1.783 -2.023 -2.298 -2.612 -2.968 -3.361 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.957 2.648 2.361 2.096 1.849 1.615 1.392 1.175 0.962 0.749 0.533 0.312 0.083 -0.160 -0.428 -0.995 -1.136 -1.289 -1.455 -1.639 -1.842 -2.069 -2.324 -2.608 -2.921 -3.261 -3.621 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.964 2.655 2.368 2.103 1.856 1.623 1.401 1.185 0.973 0.762 0.549 0.331 0.107 -0.129 -0.385 -0.934 -1.066 -1.207 -1.359 -1.523 -1.702 -1.898 -2.114 -2.351 -2.611 -2.891 -3.191 -3.505 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.970 2.661 2.375 2.110 1.864 1.631 1.410 1.195 0.984 0.774 0.564 0.350 0.129 -0.101 -0.346 -0.880 -1.004 -1.136 -1.276 -1.426 -1.588 -1.762 -1.952 -2.157 -2.379 -2.618 -2.872 -3.140 -3.419 -3.703 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.976 2.668 2.382 2.117 1.871 1.639 1.418 1.204 0.995 0.787 0.578 0.367 0.150 -0.074 -0.311 -0.830 -0.948 -1.072 -1.204 -1.343 -1.491 -1.650 -1.820 -2.002 -2.197 -2.406 -2.627 -2.860 -3.102 -3.352 -3.605 99999.999 99999.999 99999.999 99999.999 99999.999 2.982 2.674 2.388 2.124 1.878 1.647 1.426 1.213 1.005 0.799 0.592 0.384 0.171 -0.049 -0.280 -0.784 -0.897 -1.015 -1.139 -1.269 -1.407 -1.553 -1.709 -1.874 -2.049 -2.235 -2.431 -2.638 -2.852 -3.074 -3.299 -3.528 -3.755 99999.999 99999.999 99999.999 2.988 2.680 2.394 2.131 1.885 1.654 1.434 1.222 1.015 0.811 0.606 0.400 0.190 -0.026 -0.251 -0.742 -0.850 -0.963 -1.080 -1.204 -1.333 -1.469 -1.613 -1.765 -1.925 -2.093 -2.271 -2.456 -2.649 -2.848 -3.051 -3.257 -3.464 -3.670 99999.999 99999.999 2.994 2.686 2.401 2.137 1.892 1.661 1.442 1.231 1.025 0.822 0.619 0.415 0.208 -0.004 -0.224 -0.702 -0.806 -0.914 -1.027 -1.144 -1.266 -1.395 -1.529 -1.670 -1.818 -1.973 -2.135 -2.304 -2.479 -2.660 -2.845 -3.033 -3.223 -3.412 -3.600 -3.784 2.999 2.692 2.407 2.143 1.898 1.669 1.450 1.240 1.035 0.833 0.632 0.430 0.226 0.017 -0.199 -0.665 -0.765 -0.870 -0.977 -1.089 -1.206 -1.327 -1.454 -1.586 -1.724 -1.868 -2.018 -2.174 -2.335 -2.501 -2.671 -2.844 -3.019 -3.194 -3.368 -3.541 3.040 2.741 2.459 2.199 1.958 1.732 1.519 1.317 1.121 0.931 0.745 0.560 0.376 0.191 0.005 -0.378 -0.457 -0.537 -0.619 -0.701 -0.786 -0.871 -0.959 -1.048 -1.138 -1.231 -1.325 -1.421 -1.519 -1.618 -1.719 -1.821 -1.924 -2.028 -2.133 -2.239 3.064 2.776 2.499 2.243 2.005 1.784 1.576 1.380 1.192 1.011 0.835 0.662 0.493 0.324 0.157 -0.179 -0.247 -0.315 -0.384 -0.453 -0.523 -0.593 -0.664 -0.736 -0.808 -0.882 -0.956 -1.030 -1.106 -1.182 -1.259 -1.336 -1.415 -1.494 -1.573 -1.653 3.072 2.799 2.530 2.278 2.044 1.827 1.624 1.432 1.250 1.076 0.909 0.746 0.587 0.431 0.277 -0.027 -0.088 -0.148 -0.209 -0.270 -0.331 -0.392 -0.453 -0.515 -0.577 -0.640 -0.702 -0.765 -0.829 -0.893 -0.957 -1.021 -1.086 -1.152 -1.217 -1.283 3.070 2.814 2.552 2.306 2.076 1.863 1.664 1.477 1.300 1.132 0.971 0.816 0.666 0.519 0.376 0.095 0.040 -0.015 -0.070 -0.125 -0.180 -0.235 -0.290 -0.345 -0.400 -0.455 -0.510 -0.566 -0.622 -0.677 -0.733 -0.790 -0.846 -0.903 -0.960 -1.017 3.058 2.821 2.568 2.327 2.102 1.893 1.697 1.514 1.342 1.179 1.024 0.875 0.732 0.593 0.458 0.197 0.145 0.094 0.044 -0.007 -0.057 -0.107 -0.157 -0.208 -0.257 -0.307 -0.357 -0.407 -0.457 -0.508 -0.558 -0.608 -0.659 -0.709 -0.760 -0.811 3.039 2.822 2.578 2.343 2.123 1.917 1.726 1.546 1.378 1.220 1.069 0.926 0.789 0.657 0.528 0.282 0.234 0.187 0.140 0.093 0.046 -0.001 -0.047 -0.093 -0.139 -0.185 -0.231 -0.277 -0.323 -0.369 -0.415 -0.460 -0.506 -0.552 -0.599 -0.645 3.013 2.817 2.584 2.355 2.139 1.937 1.750 1.574 1.410 1.255 1.109 0.970 0.838 0.711 0.589 0.356 0.311 0.266 0.222 0.177 0.134 0.090 0.047 0.004 -0.039 -0.082 -0.125 -0.167 -0.210 -0.252 -0.295 -0.337 -0.380 -0.422 -0.465 -0.507 99999.999 2.809 2.585 2.363 2.152 1.954 1.770 1.598 1.437 1.286 1.143 1.009 0.881 0.759 0.642 0.420 0.377 0.335 0.293 0.251 0.210 0.168 0.128 0.087 0.047 0.007 -0.033 -0.073 -0.113 -0.153 -0.193 -0.232 -0.272 -0.312 -0.352 -0.391 KHSO4,aq KHSO4(0) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 3 1.000 1 1.000 12 1.000 4 2.039 1.495 0.859 0.195 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.039 1.495 0.859 0.195 -0.476 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.040 1.496 0.859 0.196 -0.475 -1.146 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.042 1.497 0.861 0.197 -0.474 -1.145 -1.817 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.045 1.500 0.863 0.199 -0.472 -1.143 -1.814 -2.490 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.049 1.503 0.866 0.202 -0.468 -1.139 -1.810 -2.486 -3.172 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.055 1.509 0.871 0.207 -0.463 -1.134 -1.805 -2.480 -3.165 -3.871 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.064 1.517 0.878 0.214 -0.456 -1.127 -1.797 -2.471 -3.154 -3.858 -4.601 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.077 1.527 0.888 0.224 -0.447 -1.117 -1.786 -2.459 -3.140 -3.841 -4.578 -5.382 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.094 1.542 0.901 0.236 -0.434 -1.103 -1.772 -2.443 -3.122 -3.819 -4.550 -5.341 -6.242 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.115 1.560 0.918 0.253 -0.418 -1.086 -1.753 -2.422 -3.098 -3.790 -4.513 -5.290 -6.165 -7.231 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.143 1.583 0.940 0.273 -0.397 -1.065 -1.730 -2.397 -3.069 -3.755 -4.467 -5.228 -6.072 -7.072 -8.511 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.164 1.601 0.956 0.289 -0.381 -1.048 -1.713 -2.377 -3.046 -3.728 -4.434 -5.182 -6.005 -6.962 -8.263 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.193 1.626 0.979 0.311 -0.359 -1.025 -1.688 -2.349 -3.015 -3.690 -4.387 -5.120 -5.915 -6.821 -7.990 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.221 1.650 1.002 0.333 -0.337 -1.002 -1.663 -2.323 -2.984 -3.654 -4.342 -5.061 -5.832 -6.695 -7.767 -11.079 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.249 1.674 1.024 0.354 -0.316 -0.980 -1.640 -2.297 -2.955 -3.620 -4.299 -5.005 -5.755 -6.581 -7.575 -9.618 -10.635 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.277 1.697 1.045 0.375 -0.295 -0.959 -1.617 -2.272 -2.926 -3.586 -4.259 -4.953 -5.684 -6.477 -7.406 -9.177 -9.791 -10.615 -11.802 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.303 1.720 1.066 0.395 -0.275 -0.938 -1.595 -2.247 -2.899 -3.554 -4.219 -4.903 -5.617 -6.382 -7.256 -8.905 -9.393 -9.972 -10.691 -11.620 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.329 1.742 1.086 0.415 -0.255 -0.917 -1.573 -2.223 -2.872 -3.523 -4.182 -4.856 -5.555 -6.295 -7.123 -8.701 -9.127 -9.604 -10.153 -10.804 -11.590 -12.536 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.355 1.764 1.106 0.434 -0.235 -0.897 -1.552 -2.200 -2.845 -3.492 -4.146 -4.811 -5.497 -6.216 -7.003 -8.535 -8.922 -9.343 -9.808 -10.332 -10.932 -11.627 -12.427 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.380 1.785 1.126 0.453 -0.217 -0.878 -1.531 -2.177 -2.820 -3.463 -4.111 -4.768 -5.442 -6.143 -6.897 -8.393 -8.754 -9.138 -9.553 -10.007 -10.508 -11.068 -11.696 -12.397 -13.166 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.404 1.806 1.145 0.472 -0.198 -0.859 -1.511 -2.155 -2.795 -3.435 -4.078 -4.728 -5.391 -6.076 -6.801 -8.269 -8.610 -8.968 -9.349 -9.758 -10.199 -10.679 -11.206 -11.783 -12.411 -13.087 -13.801 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.428 1.826 1.164 0.490 -0.180 -0.840 -1.491 -2.133 -2.771 -3.407 -4.045 -4.689 -5.343 -6.014 -6.716 -8.158 -8.483 -8.822 -9.178 -9.555 -9.956 -10.385 -10.846 -11.343 -11.878 -12.450 -13.056 -13.688 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.451 1.846 1.182 0.507 -0.162 -0.822 -1.471 -2.112 -2.748 -3.381 -4.014 -4.652 -5.298 -5.957 -6.640 -8.057 -8.369 -8.693 -9.030 -9.383 -9.755 -10.148 -10.565 -11.008 -11.479 -11.979 -12.506 -13.056 -13.624 -14.202 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.474 1.865 1.200 0.524 -0.145 -0.804 -1.453 -2.092 -2.725 -3.355 -3.984 -4.617 -5.255 -5.904 -6.571 -7.964 -8.265 -8.576 -8.899 -9.233 -9.583 -9.949 -10.333 -10.738 -11.164 -11.612 -12.081 -12.570 -13.075 -13.592 -14.115 99999.999 99999.999 99999.999 99999.999 99999.999 2.496 1.884 1.217 0.541 -0.128 -0.787 -1.434 -2.072 -2.703 -3.329 -3.955 -4.583 -5.214 -5.854 -6.509 -7.878 -8.170 -8.471 -8.780 -9.100 -9.432 -9.778 -10.137 -10.513 -10.905 -11.315 -11.742 -12.185 -12.641 -13.109 -13.583 -14.061 -14.536 99999.999 99999.999 99999.999 2.518 1.902 1.234 0.558 -0.112 -0.770 -1.416 -2.052 -2.681 -3.305 -3.927 -4.550 -5.176 -5.808 -6.452 -7.798 -8.082 -8.373 -8.673 -8.980 -9.298 -9.626 -9.967 -10.320 -10.687 -11.067 -11.461 -11.868 -12.287 -12.716 -13.152 -13.591 -14.031 -14.467 99999.999 99999.999 2.539 1.921 1.251 0.574 -0.096 -0.753 -1.398 -2.033 -2.660 -3.281 -3.900 -4.518 -5.139 -5.765 -6.400 -7.723 -8.000 -8.283 -8.573 -8.871 -9.176 -9.491 -9.816 -10.151 -10.497 -10.854 -11.223 -11.602 -11.991 -12.389 -12.793 -13.201 -13.611 -14.018 -14.421 -14.817 2.560 1.938 1.267 0.590 -0.080 -0.737 -1.381 -2.014 -2.639 -3.258 -3.873 -4.488 -5.104 -5.723 -6.351 -7.652 -7.923 -8.199 -8.481 -8.770 -9.065 -9.368 -9.680 -10.000 -10.329 -10.668 -11.016 -11.373 -11.738 -12.111 -12.489 -12.872 -13.256 -13.640 -14.020 -14.395 2.744 2.096 1.413 0.731 0.061 -0.592 -1.228 -1.849 -2.456 -3.053 -3.642 -4.224 -4.802 -5.376 -5.949 -7.100 -7.332 -7.566 -7.801 -8.038 -8.277 -8.517 -8.760 -9.005 -9.253 -9.502 -9.754 -10.009 -10.266 -10.524 -10.785 -11.047 -11.311 -11.576 -11.841 -12.106 2.893 2.224 1.531 0.846 0.177 -0.473 -1.102 -1.714 -2.309 -2.889 -3.458 -4.017 -4.568 -5.111 -5.649 -6.712 -6.924 -7.136 -7.348 -7.560 -7.772 -7.985 -8.198 -8.412 -8.627 -8.842 -9.058 -9.274 -9.492 -9.710 -9.928 -10.148 -10.368 -10.588 -10.809 -11.030 3.013 2.327 1.628 0.940 0.271 -0.375 -0.999 -1.603 -2.187 -2.755 -3.309 -3.850 -4.380 -4.900 -5.412 -6.416 -6.614 -6.811 -7.008 -7.205 -7.401 -7.596 -7.792 -7.987 -8.182 -8.378 -8.573 -8.768 -8.963 -9.159 -9.354 -9.550 -9.746 -9.941 -10.137 -10.333 3.110 2.411 1.706 1.017 0.349 -0.294 -0.913 -1.510 -2.086 -2.644 -3.185 -3.711 -4.225 -4.727 -5.219 -6.177 -6.365 -6.553 -6.739 -6.924 -7.109 -7.293 -7.476 -7.658 -7.841 -8.022 -8.204 -8.385 -8.565 -8.746 -8.926 -9.106 -9.286 -9.466 -9.645 -9.825 3.189 2.478 1.769 1.079 0.414 -0.226 -0.841 -1.432 -2.001 -2.550 -3.081 -3.595 -4.095 -4.583 -5.059 -5.981 -6.161 -6.340 -6.518 -6.695 -6.871 -7.046 -7.220 -7.393 -7.566 -7.737 -7.909 -8.079 -8.249 -8.419 -8.588 -8.757 -8.926 -9.094 -9.262 -9.429 3.253 2.532 1.820 1.130 0.466 -0.171 -0.782 -1.367 -1.930 -2.471 -2.993 -3.497 -3.986 -4.461 -4.924 -5.816 -5.990 -6.163 -6.334 -6.504 -6.673 -6.841 -7.007 -7.173 -7.338 -7.502 -7.666 -7.828 -7.990 -8.152 -8.313 -8.473 -8.633 -8.793 -8.952 -9.111 3.304 2.576 1.860 1.170 0.508 -0.125 -0.732 -1.313 -1.869 -2.404 -2.918 -3.414 -3.893 -4.357 -4.808 -5.676 -5.844 -6.012 -6.177 -6.342 -6.505 -6.667 -6.828 -6.988 -7.147 -7.305 -7.462 -7.618 -7.774 -7.929 -8.083 -8.237 -8.390 -8.543 -8.695 -8.847 99999.999 2.610 1.891 1.202 0.542 -0.088 -0.691 -1.267 -1.818 -2.347 -2.854 -3.342 -3.813 -4.268 -4.710 -5.556 -5.720 -5.882 -6.043 -6.203 -6.362 -6.519 -6.675 -6.830 -6.984 -7.136 -7.288 -7.440 -7.590 -7.740 -7.889 -8.037 -8.185 -8.332 -8.479 -8.625 KOH,aq KOH(0) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 1.000 Ref: Shock07 3 -1.000 1 1.000 12 1.000 2 15.498 14.439 13.601 12.927 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.498 14.439 13.601 12.927 12.378 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.498 14.438 13.601 12.927 12.377 11.926 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.498 14.438 13.600 12.926 12.377 11.925 11.551 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.497 14.437 13.599 12.925 12.376 11.925 11.551 11.239 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.495 14.435 13.598 12.924 12.375 11.924 11.550 11.238 10.978 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.493 14.433 13.596 12.922 12.373 11.922 11.548 11.237 10.976 10.757 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.489 14.430 13.593 12.920 12.371 11.920 11.546 11.235 10.975 10.755 10.570 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.485 14.426 13.590 12.916 12.368 11.917 11.543 11.232 10.972 10.753 10.567 10.408 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.478 14.420 13.584 12.911 12.363 11.912 11.539 11.228 10.968 10.750 10.565 10.406 10.267 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.470 14.413 13.577 12.905 12.357 11.907 11.534 11.223 10.964 10.745 10.561 10.403 10.265 10.141 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.459 14.403 13.569 12.897 12.349 11.899 11.527 11.217 10.957 10.740 10.556 10.399 10.263 10.141 10.019 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.451 14.396 13.562 12.890 12.343 11.894 11.521 11.212 10.953 10.735 10.552 10.395 10.261 10.141 10.023 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.439 14.385 13.552 12.881 12.335 11.885 11.514 11.204 10.946 10.729 10.546 10.390 10.257 10.140 10.027 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.427 14.374 13.542 12.872 12.326 11.877 11.506 11.197 10.939 10.722 10.540 10.385 10.253 10.138 10.030 9.898 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.415 14.363 13.532 12.862 12.317 11.869 11.498 11.189 10.932 10.716 10.534 10.380 10.249 10.136 10.032 9.916 9.884 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.403 14.352 13.521 12.853 12.308 11.860 11.490 11.182 10.925 10.709 10.528 10.375 10.245 10.134 10.033 9.915 9.891 9.863 9.823 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.390 14.341 13.511 12.843 12.299 11.852 11.482 11.174 10.918 10.702 10.522 10.369 10.241 10.131 10.033 9.913 9.891 9.868 9.843 9.812 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.378 14.330 13.501 12.834 12.290 11.844 11.474 11.167 10.910 10.696 10.515 10.364 10.236 10.127 10.032 9.911 9.889 9.868 9.847 9.824 9.798 9.766 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.366 14.319 13.491 12.824 12.281 11.835 11.466 11.159 10.903 10.689 10.509 10.358 10.231 10.124 10.031 9.907 9.886 9.866 9.846 9.827 9.807 9.785 9.759 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.354 14.308 13.481 12.815 12.272 11.827 11.458 11.152 10.896 10.682 10.503 10.352 10.226 10.119 10.029 9.904 9.883 9.863 9.845 9.827 9.809 9.791 9.772 9.751 9.727 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.341 14.297 13.471 12.805 12.264 11.818 11.450 11.144 10.889 10.675 10.496 10.346 10.220 10.115 10.026 9.900 9.880 9.860 9.842 9.825 9.809 9.793 9.777 9.761 9.743 9.724 9.703 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.329 14.286 13.460 12.796 12.255 11.810 11.442 11.136 10.882 10.668 10.490 10.340 10.215 10.110 10.023 9.896 9.876 9.857 9.839 9.823 9.808 9.793 9.779 9.765 9.750 9.735 9.720 9.704 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.317 14.275 13.450 12.786 12.245 11.801 11.434 11.129 10.874 10.661 10.483 10.334 10.209 10.105 10.019 9.892 9.872 9.853 9.836 9.820 9.806 9.792 9.778 9.766 9.753 9.741 9.729 9.716 9.704 9.692 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.304 14.263 13.440 12.777 12.236 11.793 11.426 11.121 10.867 10.654 10.477 10.328 10.204 10.100 10.014 9.888 9.868 9.850 9.833 9.817 9.803 9.789 9.777 9.765 9.754 9.743 9.733 9.723 9.713 9.704 9.695 99999.999 99999.999 99999.999 99999.999 99999.999 15.292 14.252 13.429 12.767 12.227 11.784 11.418 11.113 10.860 10.647 10.470 10.322 10.198 10.095 10.010 9.883 9.864 9.846 9.829 9.814 9.800 9.787 9.775 9.764 9.754 9.744 9.735 9.726 9.718 9.711 9.704 9.697 9.692 99999.999 99999.999 99999.999 15.280 14.241 13.419 12.757 12.218 11.776 11.410 11.106 10.852 10.640 10.463 10.315 10.192 10.089 10.005 9.879 9.859 9.841 9.825 9.810 9.796 9.784 9.772 9.762 9.752 9.743 9.735 9.728 9.721 9.714 9.709 9.704 9.700 9.697 99999.999 99999.999 15.267 14.230 13.409 12.748 12.209 11.767 11.401 11.098 10.845 10.633 10.457 10.309 10.186 10.084 9.999 9.874 9.855 9.837 9.821 9.806 9.793 9.781 9.769 9.759 9.750 9.742 9.734 9.727 9.721 9.716 9.711 9.707 9.704 9.702 9.701 9.701 15.255 14.218 13.398 12.738 12.200 11.758 11.393 11.090 10.837 10.626 10.450 10.303 10.180 10.078 9.994 9.869 9.850 9.833 9.817 9.802 9.789 9.777 9.766 9.756 9.748 9.740 9.733 9.726 9.721 9.716 9.712 9.709 9.707 9.706 9.705 9.706 15.130 14.105 13.293 12.640 12.108 11.671 11.311 11.011 10.763 10.555 10.382 10.238 10.118 10.019 9.938 9.819 9.802 9.785 9.771 9.758 9.746 9.736 9.727 9.719 9.712 9.706 9.701 9.697 9.694 9.692 9.691 9.691 9.691 9.692 9.694 9.696 15.004 13.990 13.187 12.541 12.015 11.583 11.227 10.932 10.687 10.482 10.312 10.171 10.054 9.958 9.880 9.766 9.749 9.734 9.721 9.708 9.698 9.689 9.681 9.674 9.668 9.663 9.660 9.657 9.655 9.654 9.654 9.655 9.656 9.658 9.661 9.664 14.877 13.875 13.081 12.441 11.921 11.495 11.143 10.852 10.610 10.409 10.242 10.104 9.990 9.896 9.820 9.711 9.695 9.681 9.668 9.657 9.647 9.639 9.632 9.626 9.621 9.617 9.614 9.613 9.612 9.612 9.612 9.614 9.616 9.619 9.622 9.627 14.750 13.759 12.974 12.341 11.827 11.406 11.058 10.771 10.533 10.335 10.172 10.036 9.925 9.834 9.760 9.655 9.640 9.627 9.615 9.604 9.595 9.588 9.581 9.576 9.572 9.569 9.567 9.566 9.566 9.567 9.568 9.570 9.573 9.577 9.581 9.586 14.623 13.644 12.867 12.241 11.733 11.317 10.974 10.690 10.456 10.262 10.101 9.968 9.859 9.771 9.699 9.599 9.584 9.572 9.561 9.551 9.543 9.536 9.530 9.526 9.522 9.520 9.519 9.518 9.519 9.520 9.523 9.525 9.529 9.533 9.538 9.544 14.495 13.528 12.759 12.141 11.639 11.228 10.889 10.610 10.379 10.188 10.030 9.900 9.794 9.708 9.638 9.542 9.529 9.517 9.506 9.497 9.490 9.484 9.479 9.475 9.472 9.470 9.470 9.470 9.471 9.473 9.476 9.480 9.484 9.489 9.494 9.500 14.368 13.412 12.652 12.041 11.545 11.139 10.805 10.529 10.302 10.114 9.959 9.832 9.728 9.644 9.578 9.485 9.472 9.461 9.452 9.443 9.437 9.431 9.427 9.424 9.422 9.421 9.420 9.421 9.423 9.426 9.429 9.433 9.438 9.443 9.450 9.456 99999.999 13.297 12.545 11.941 11.451 11.050 10.720 10.449 10.225 10.040 9.889 9.764 9.663 9.581 9.517 9.428 9.416 9.406 9.397 9.389 9.383 9.378 9.375 9.372 9.371 9.370 9.371 9.372 9.375 9.378 9.382 9.386 9.392 9.398 9.404 9.412 KSO4- KSO4(-) P-T:All Charge =-1. Radius(Å) = 1.81 Alk. = 0.000 Ref: Shock07 2 1.000 12 1.000 4 -0.885 -0.880 -0.951 -1.060 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.885 -0.880 -0.951 -1.060 -1.195 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.885 -0.879 -0.950 -1.060 -1.195 -1.349 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.881 -0.877 -0.949 -1.059 -1.193 -1.347 -1.518 -1.708 -1.918 -2.154 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.879 -0.876 -0.948 -1.058 -1.192 -1.345 -1.516 -1.705 -1.914 -2.148 -2.419 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.875 -0.874 -0.947 -1.056 -1.190 -1.343 -1.513 -1.701 -1.909 -2.141 -2.408 -2.726 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.871 -0.872 -0.945 -1.055 -1.189 -1.341 -1.510 -1.696 -1.902 -2.131 -2.394 -2.704 -3.090 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.865 -0.869 -0.943 -1.053 -1.186 -1.337 -1.505 -1.690 -1.893 -2.119 -2.376 -2.678 -3.047 -3.532 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.859 -0.866 -0.941 -1.051 -1.183 -1.334 -1.500 -1.682 -1.883 -2.105 -2.355 -2.645 -2.995 -3.444 -4.129 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.854 -0.864 -0.940 -1.049 -1.182 -1.331 -1.496 -1.677 -1.875 -2.094 -2.339 -2.621 -2.958 -3.382 -4.008 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.847 -0.861 -0.938 -1.048 -1.179 -1.327 -1.491 -1.669 -1.864 -2.079 -2.317 -2.589 -2.908 -3.302 -3.860 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.840 -0.858 -0.936 -1.046 -1.177 -1.324 -1.486 -1.662 -1.854 -2.065 -2.297 -2.560 -2.863 -3.230 -3.733 -4.652 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.835 -0.856 -0.935 -1.045 -1.175 -1.321 -1.481 -1.656 -1.845 -2.051 -2.278 -2.532 -2.821 -3.164 -3.620 -4.229 -4.567 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.829 -0.854 -0.934 -1.044 -1.174 -1.319 -1.477 -1.649 -1.836 -2.039 -2.261 -2.506 -2.783 -3.105 -3.520 -4.086 -4.304 -4.596 -5.053 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.824 -0.853 -0.934 -1.044 -1.173 -1.316 -1.473 -1.644 -1.828 -2.027 -2.244 -2.482 -2.748 -3.051 -3.430 -3.983 -4.166 -4.379 -4.646 -5.008 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.820 -0.852 -0.934 -1.043 -1.172 -1.314 -1.470 -1.638 -1.820 -2.016 -2.228 -2.460 -2.715 -3.003 -3.351 -3.899 -4.062 -4.244 -4.452 -4.701 -5.013 -5.412 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.816 -0.851 -0.934 -1.043 -1.171 -1.313 -1.467 -1.633 -1.813 -2.006 -2.214 -2.439 -2.685 -2.959 -3.281 -3.827 -3.977 -4.140 -4.320 -4.522 -4.757 -5.037 -5.373 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.812 -0.851 -0.934 -1.044 -1.171 -1.312 -1.464 -1.629 -1.806 -1.996 -2.200 -2.420 -2.658 -2.919 -3.219 -3.763 -3.903 -4.054 -4.216 -4.393 -4.590 -4.813 -5.068 -5.362 -5.698 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.809 -0.850 -0.935 -1.044 -1.171 -1.311 -1.462 -1.625 -1.799 -1.987 -2.187 -2.402 -2.633 -2.883 -3.165 -3.705 -3.838 -3.979 -4.129 -4.289 -4.464 -4.655 -4.867 -5.103 -5.367 -5.658 -5.974 99999.999 99999.999 99999.999 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-3.868 -3.994 -4.126 -4.264 -4.408 -4.559 -4.718 -4.885 -5.060 -5.242 -5.432 -5.627 -5.826 -6.026 -6.226 99999.999 99999.999 99999.999 -0.797 -0.854 -0.942 -1.051 -1.174 -1.309 -1.454 -1.609 -1.773 -1.948 -2.133 -2.329 -2.535 -2.751 -2.980 -3.479 -3.587 -3.700 -3.816 -3.937 -4.063 -4.194 -4.330 -4.472 -4.620 -4.775 -4.935 -5.102 -5.274 -5.451 -5.632 -5.814 -5.995 -6.175 99999.999 99999.999 -0.796 -0.856 -0.944 -1.053 -1.176 -1.310 -1.454 -1.607 -1.769 -1.942 -2.124 -2.317 -2.519 -2.732 -2.955 -3.442 -3.547 -3.656 -3.769 -3.885 -4.005 -4.130 -4.259 -4.394 -4.533 -4.678 -4.828 -4.983 -5.142 -5.305 -5.471 -5.639 -5.806 -5.973 -6.136 -6.296 -0.795 -0.857 -0.947 -1.055 -1.177 -1.311 -1.453 -1.605 -1.765 -1.936 -2.116 -2.305 -2.504 -2.713 -2.932 -3.407 -3.510 -3.615 -3.724 -3.836 -3.952 -4.071 -4.195 -4.323 -4.456 -4.592 -4.734 -4.879 -5.028 -5.180 -5.335 -5.491 -5.647 -5.803 -5.956 -6.106 -0.802 -0.888 -0.982 -1.089 -1.205 -1.329 -1.460 -1.598 -1.743 -1.894 -2.053 -2.218 -2.390 -2.568 -2.752 -3.141 -3.223 -3.306 -3.390 -3.476 -3.564 -3.653 -3.744 -3.837 -3.931 -4.028 -4.125 -4.225 -4.326 -4.428 -4.532 -4.636 -4.742 -4.847 -4.954 -5.060 -0.833 -0.939 -1.036 -1.138 -1.248 -1.364 -1.485 -1.612 -1.743 -1.879 -2.020 -2.167 -2.318 -2.473 -2.633 -2.966 -3.035 -3.105 -3.176 -3.247 -3.319 -3.393 -3.467 -3.543 -3.619 -3.697 -3.775 -3.855 -3.935 -4.017 -4.099 -4.182 -4.267 -4.351 -4.437 -4.523 -0.884 -1.005 -1.103 -1.202 -1.305 -1.412 -1.524 -1.640 -1.760 -1.883 -2.010 -2.140 -2.274 -2.412 -2.553 -2.844 -2.904 -2.964 -3.025 -3.087 -3.149 -3.211 -3.275 -3.339 -3.404 -3.469 -3.536 -3.603 -3.670 -3.739 -3.808 -3.878 -3.948 -4.020 -4.092 -4.164 -0.950 -1.084 -1.182 -1.276 -1.372 -1.471 -1.574 -1.680 -1.789 -1.901 -2.015 -2.132 -2.252 -2.375 -2.500 -2.758 -2.810 -2.863 -2.917 -2.971 -3.025 -3.080 -3.135 -3.191 -3.247 -3.304 -3.361 -3.419 -3.478 -3.537 -3.596 -3.657 -3.717 -3.779 -3.841 -3.904 -1.029 -1.174 -1.271 -1.359 -1.447 -1.539 -1.633 -1.730 -1.829 -1.931 -2.034 -2.139 -2.247 -2.357 -2.468 -2.697 -2.744 -2.791 -2.838 -2.886 -2.934 -2.982 -3.031 -3.080 -3.130 -3.180 -3.230 -3.281 -3.333 -3.385 -3.437 -3.490 -3.543 -3.597 -3.652 -3.707 -1.118 -1.273 -1.367 -1.449 -1.530 -1.614 -1.699 -1.788 -1.878 -1.970 -2.063 -2.158 -2.254 -2.353 -2.452 -2.657 -2.698 -2.740 -2.783 -2.825 -2.868 -2.911 -2.954 -2.998 -3.042 -3.087 -3.131 -3.177 -3.222 -3.268 -3.315 -3.362 -3.410 -3.457 -3.506 -3.555 -1.215 -1.378 -1.470 -1.546 -1.620 -1.695 -1.772 -1.852 -1.933 -2.016 -2.100 -2.186 -2.272 -2.360 -2.450 -2.632 -2.669 -2.707 -2.745 -2.783 -2.821 -2.859 -2.898 -2.937 -2.977 -3.017 -3.057 -3.097 -3.138 -3.179 -3.221 -3.263 -3.306 -3.349 -3.392 -3.436 99999.999 -1.490 -1.580 -1.649 -1.715 -1.782 -1.851 -1.922 -1.995 -2.069 -2.145 -2.221 -2.299 -2.378 -2.457 -2.621 -2.654 -2.687 -2.721 -2.755 -2.789 -2.824 -2.859 -2.894 -2.929 -2.965 -3.001 -3.038 -3.074 -3.112 -3.149 -3.187 -3.226 -3.265 -3.304 -3.344 LiCl,aq LiCl(0) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 2 1.000 66 1.000 3 1.553 1.511 1.424 1.312 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.553 1.511 1.424 1.312 1.182 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.553 1.512 1.425 1.312 1.182 1.037 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.553 1.512 1.425 1.313 1.183 1.037 0.877 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.554 1.513 1.426 1.314 1.184 1.038 0.878 0.701 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.556 1.514 1.428 1.315 1.185 1.040 0.880 0.704 0.509 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.557 1.516 1.430 1.318 1.188 1.042 0.883 0.707 0.513 0.296 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.560 1.519 1.433 1.321 1.191 1.046 0.887 0.712 0.519 0.303 0.054 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.564 1.523 1.437 1.325 1.195 1.051 0.892 0.718 0.526 0.312 0.067 -0.226 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.569 1.529 1.442 1.331 1.201 1.058 0.900 0.726 0.536 0.325 0.083 -0.203 -0.560 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.575 1.535 1.449 1.338 1.209 1.066 0.909 0.737 0.549 0.340 0.103 -0.174 -0.515 -0.971 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.583 1.544 1.458 1.347 1.219 1.077 0.921 0.751 0.565 0.360 0.129 -0.139 -0.462 -0.881 -1.544 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.589 1.551 1.465 1.355 1.227 1.085 0.930 0.762 0.578 0.375 0.148 -0.113 -0.424 -0.819 -1.412 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.598 1.560 1.475 1.365 1.238 1.097 0.943 0.777 0.595 0.396 0.175 -0.077 -0.372 -0.739 -1.261 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.606 1.569 1.484 1.375 1.248 1.109 0.956 0.791 0.612 0.416 0.200 -0.043 -0.324 -0.666 -1.134 -2.462 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.614 1.578 1.494 1.385 1.259 1.120 0.969 0.805 0.628 0.436 0.225 -0.011 -0.280 -0.600 -1.023 -1.793 -2.241 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.622 1.587 1.503 1.395 1.269 1.131 0.981 0.819 0.644 0.455 0.248 0.019 -0.238 -0.539 -0.926 -1.585 -1.848 -2.211 -2.762 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.629 1.595 1.512 1.404 1.280 1.142 0.993 0.833 0.660 0.473 0.271 0.048 -0.200 -0.484 -0.838 -1.450 -1.655 -1.904 -2.222 -2.649 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.637 1.604 1.521 1.414 1.290 1.153 1.005 0.846 0.675 0.491 0.292 0.076 -0.163 -0.434 -0.760 -1.345 -1.522 -1.724 -1.961 -2.249 -2.608 -3.055 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.644 1.612 1.530 1.423 1.300 1.164 1.017 0.859 0.690 0.509 0.313 0.102 -0.129 -0.387 -0.691 -1.258 -1.417 -1.592 -1.790 -2.016 -2.282 -2.598 -2.971 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.651 1.620 1.539 1.432 1.309 1.174 1.028 0.872 0.705 0.526 0.334 0.127 -0.097 -0.344 -0.628 -1.183 -1.328 -1.487 -1.660 -1.853 -2.070 -2.318 -2.602 -2.926 -3.289 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.657 1.628 1.548 1.441 1.319 1.185 1.040 0.885 0.719 0.542 0.353 0.151 -0.067 -0.305 -0.572 -1.116 -1.252 -1.397 -1.554 -1.726 -1.914 -2.122 -2.355 -2.614 -2.902 -3.217 -3.555 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.664 1.636 1.556 1.451 1.329 1.195 1.051 0.897 0.733 0.558 0.372 0.173 -0.039 -0.268 -0.522 -1.055 -1.183 -1.319 -1.464 -1.620 -1.789 -1.972 -2.172 -2.391 -2.630 -2.890 -3.169 -3.464 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.670 1.644 1.565 1.459 1.338 1.205 1.062 0.909 0.747 0.574 0.391 0.195 -0.012 -0.235 -0.477 -0.999 -1.121 -1.249 -1.385 -1.530 -1.684 -1.849 -2.027 -2.219 -2.426 -2.649 -2.886 -3.136 -3.398 -3.666 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.676 1.652 1.573 1.468 1.347 1.215 1.073 0.921 0.760 0.589 0.408 0.216 0.013 -0.204 -0.437 -0.948 -1.064 -1.186 -1.314 -1.449 -1.593 -1.745 -1.907 -2.080 -2.264 -2.460 -2.667 -2.886 -3.114 -3.348 -3.587 99999.999 99999.999 99999.999 99999.999 99999.999 1.682 1.659 1.581 1.477 1.357 1.225 1.083 0.933 0.774 0.605 0.426 0.237 0.037 -0.175 -0.401 -0.899 -1.011 -1.128 -1.250 -1.378 -1.512 -1.654 -1.804 -1.962 -2.129 -2.306 -2.492 -2.687 -2.889 -3.098 -3.310 -3.525 -3.739 99999.999 99999.999 99999.999 1.688 1.667 1.589 1.485 1.366 1.235 1.094 0.945 0.786 0.619 0.443 0.256 0.060 -0.148 -0.368 -0.854 -0.962 -1.074 -1.190 -1.312 -1.439 -1.573 -1.713 -1.860 -2.014 -2.176 -2.346 -2.522 -2.705 -2.894 -3.086 -3.281 -3.476 -3.670 99999.999 99999.999 1.693 1.674 1.597 1.494 1.375 1.244 1.104 0.956 0.799 0.634 0.459 0.275 0.082 -0.122 -0.337 -0.811 -0.915 -1.023 -1.135 -1.252 -1.373 -1.499 -1.631 -1.769 -1.914 -2.064 -2.221 -2.383 -2.551 -2.724 -2.900 -3.079 -3.258 -3.437 -3.613 -3.786 1.699 1.681 1.605 1.502 1.384 1.254 1.115 0.967 0.812 0.648 0.475 0.294 0.103 -0.097 -0.308 -0.771 -0.872 -0.976 -1.084 -1.196 -1.312 -1.432 -1.558 -1.688 -1.824 -1.965 -2.111 -2.262 -2.418 -2.578 -2.741 -2.907 -3.073 -3.240 -3.405 -3.567 1.744 1.746 1.678 1.581 1.467 1.343 1.210 1.072 0.927 0.776 0.619 0.457 0.288 0.114 -0.066 -0.447 -0.527 -0.609 -0.692 -0.777 -0.863 -0.951 -1.041 -1.133 -1.226 -1.322 -1.419 -1.518 -1.619 -1.721 -1.825 -1.930 -2.036 -2.143 -2.250 -2.358 1.775 1.801 1.744 1.652 1.543 1.423 1.296 1.164 1.027 0.886 0.741 0.592 0.440 0.283 0.122 -0.210 -0.279 -0.348 -0.419 -0.490 -0.562 -0.635 -0.709 -0.784 -0.860 -0.936 -1.014 -1.093 -1.173 -1.254 -1.336 -1.418 -1.502 -1.586 -1.671 -1.756 1.795 1.848 1.802 1.717 1.612 1.497 1.374 1.247 1.117 0.984 0.848 0.709 0.568 0.424 0.278 -0.021 -0.082 -0.143 -0.205 -0.268 -0.331 -0.394 -0.459 -0.523 -0.589 -0.655 -0.721 -0.789 -0.857 -0.925 -0.994 -1.064 -1.134 -1.205 -1.277 -1.349 1.807 1.889 1.855 1.777 1.677 1.565 1.447 1.324 1.199 1.072 0.943 0.812 0.680 0.547 0.412 0.138 0.083 0.027 -0.029 -0.085 -0.142 -0.199 -0.257 -0.314 -0.373 -0.431 -0.490 -0.550 -0.609 -0.670 -0.731 -0.792 -0.854 -0.916 -0.978 -1.041 1.812 1.925 1.904 1.832 1.737 1.629 1.514 1.395 1.274 1.152 1.029 0.905 0.781 0.655 0.529 0.275 0.224 0.173 0.121 0.070 0.018 -0.034 -0.087 -0.139 -0.192 -0.245 -0.299 -0.352 -0.407 -0.461 -0.516 -0.571 -0.626 -0.682 -0.738 -0.795 1.812 1.957 1.949 1.884 1.794 1.689 1.577 1.462 1.345 1.226 1.108 0.990 0.871 0.753 0.634 0.396 0.348 0.300 0.252 0.204 0.156 0.108 0.060 0.011 -0.038 -0.086 -0.136 -0.185 -0.235 -0.284 -0.334 -0.385 -0.436 -0.487 -0.538 -0.590 1.807 1.986 1.991 1.933 1.847 1.746 1.637 1.525 1.411 1.296 1.182 1.068 0.954 0.841 0.728 0.504 0.459 0.414 0.369 0.324 0.279 0.234 0.189 0.143 0.098 0.052 0.007 -0.039 -0.085 -0.132 -0.178 -0.225 -0.272 -0.319 -0.367 -0.415 99999.999 2.011 2.030 1.980 1.898 1.800 1.695 1.585 1.473 1.362 1.250 1.140 1.031 0.922 0.815 0.601 0.559 0.516 0.474 0.431 0.389 0.346 0.304 0.261 0.218 0.175 0.132 0.089 0.046 0.003 -0.041 -0.085 -0.129 -0.173 -0.218 -0.263 LiOH,aq LiOH(0) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 3 -1.000 1 1.000 66 1.000 2 14.570 13.649 12.906 12.299 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.570 13.649 12.906 12.299 11.797 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.570 13.649 12.906 12.299 11.797 11.376 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.569 13.648 12.906 12.298 11.796 11.376 11.021 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.568 13.647 12.905 12.298 11.795 11.375 11.021 10.718 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.566 13.646 12.903 12.297 11.794 11.374 11.020 10.717 10.457 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.564 13.643 12.901 12.295 11.793 11.373 11.019 10.716 10.456 10.229 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.560 13.640 12.899 12.292 11.791 11.371 11.017 10.715 10.455 10.228 10.026 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.554 13.636 12.895 12.289 11.787 11.368 11.014 10.713 10.453 10.226 10.026 9.843 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.547 13.630 12.889 12.284 11.783 11.364 11.011 10.710 10.450 10.225 10.025 9.843 9.673 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.537 13.622 12.882 12.278 11.778 11.359 11.006 10.706 10.447 10.222 10.023 9.843 9.675 9.515 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.524 13.611 12.874 12.270 11.770 11.353 11.001 10.701 10.443 10.219 10.021 9.843 9.679 9.521 9.366 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.515 13.603 12.867 12.264 11.765 11.348 10.996 10.697 10.439 10.216 10.020 9.843 9.681 9.526 9.365 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.501 13.592 12.857 12.255 11.757 11.341 10.990 10.691 10.435 10.212 10.017 9.843 9.683 9.533 9.374 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.487 13.581 12.847 12.246 11.749 11.334 10.983 10.685 10.430 10.208 10.014 9.842 9.686 9.539 9.387 9.678 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.474 13.570 12.837 12.238 11.741 11.327 10.977 10.680 10.425 10.204 10.012 9.841 9.687 9.545 9.400 9.438 9.520 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.460 13.559 12.828 12.229 11.734 11.320 10.971 10.674 10.420 10.200 10.009 9.840 9.688 9.550 9.412 9.375 9.394 9.438 9.495 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.446 13.547 12.818 12.220 11.726 11.313 10.964 10.668 10.415 10.196 10.006 9.838 9.689 9.554 9.423 9.347 9.344 9.355 9.380 9.413 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.433 13.536 12.809 12.212 11.718 11.306 10.958 10.663 10.410 10.192 10.002 9.836 9.689 9.558 9.432 9.331 9.319 9.314 9.320 9.334 9.353 9.367 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.419 13.525 12.799 12.203 11.710 11.299 10.952 10.657 10.405 10.188 9.999 9.834 9.689 9.560 9.440 9.321 9.303 9.291 9.286 9.287 9.295 9.305 9.314 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.406 13.515 12.790 12.195 11.703 11.292 10.945 10.652 10.400 10.184 9.996 9.832 9.689 9.562 9.446 9.314 9.293 9.277 9.265 9.259 9.257 9.260 9.266 9.270 9.271 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.393 13.504 12.780 12.187 11.695 11.285 10.939 10.646 10.395 10.179 9.992 9.830 9.687 9.563 9.451 9.309 9.286 9.267 9.252 9.240 9.233 9.230 9.230 9.232 9.234 9.235 9.232 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.379 13.493 12.771 12.178 11.688 11.278 10.933 10.640 10.390 10.175 9.989 9.827 9.686 9.563 9.454 9.304 9.281 9.260 9.242 9.228 9.216 9.209 9.204 9.203 9.203 9.203 9.203 9.202 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.366 13.482 12.761 12.170 11.680 11.271 10.927 10.635 10.385 10.171 9.985 9.824 9.684 9.562 9.456 9.301 9.277 9.254 9.235 9.218 9.205 9.194 9.186 9.181 9.178 9.177 9.177 9.177 9.177 9.176 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.353 13.471 12.752 12.162 11.673 11.264 10.920 10.629 10.380 10.166 9.981 9.821 9.682 9.561 9.457 9.298 9.273 9.250 9.230 9.212 9.196 9.183 9.173 9.165 9.159 9.156 9.154 9.153 9.153 9.154 9.156 99999.999 99999.999 99999.999 99999.999 99999.999 14.340 13.461 12.743 12.153 11.665 11.257 10.914 10.623 10.375 10.162 9.978 9.818 9.680 9.560 9.456 9.296 9.270 9.247 9.225 9.206 9.189 9.175 9.163 9.153 9.145 9.139 9.135 9.133 9.132 9.133 9.134 9.137 9.141 99999.999 99999.999 99999.999 14.327 13.450 12.734 12.145 11.658 11.251 10.908 10.618 10.370 10.157 9.974 9.815 9.677 9.558 9.455 9.294 9.268 9.244 9.222 9.202 9.184 9.169 9.155 9.143 9.134 9.126 9.121 9.117 9.115 9.114 9.115 9.117 9.121 9.126 99999.999 99999.999 14.314 13.439 12.724 12.137 11.650 11.244 10.902 10.612 10.365 10.153 9.970 9.812 9.675 9.556 9.454 9.292 9.266 9.242 9.219 9.199 9.180 9.164 9.149 9.136 9.125 9.116 9.109 9.104 9.100 9.098 9.098 9.099 9.102 9.106 9.112 9.120 14.301 13.429 12.715 12.129 11.643 11.237 10.896 10.607 10.360 10.148 9.966 9.808 9.672 9.554 9.452 9.290 9.264 9.239 9.217 9.196 9.177 9.160 9.144 9.130 9.119 9.108 9.100 9.093 9.088 9.085 9.083 9.083 9.085 9.088 9.093 9.100 14.173 13.326 12.626 12.049 11.570 11.171 10.835 10.551 10.310 10.103 9.926 9.774 9.642 9.528 9.430 9.274 9.248 9.224 9.201 9.180 9.160 9.141 9.123 9.107 9.092 9.078 9.065 9.053 9.042 9.033 9.024 9.016 9.009 9.003 8.999 8.995 14.050 13.226 12.539 11.972 11.500 11.107 10.776 10.497 10.260 10.058 9.885 9.737 9.610 9.500 9.406 9.256 9.232 9.208 9.187 9.166 9.147 9.129 9.113 9.097 9.083 9.069 9.056 9.044 9.033 9.023 9.014 9.005 8.997 8.990 8.983 8.977 13.929 13.129 12.456 11.897 11.432 11.044 10.718 10.444 10.211 10.013 9.844 9.700 9.576 9.470 9.380 9.236 9.213 9.191 9.170 9.151 9.133 9.116 9.101 9.086 9.073 9.060 9.048 9.037 9.027 9.018 9.009 9.001 8.994 8.987 8.980 8.975 13.811 13.035 12.375 11.825 11.367 10.984 10.663 10.392 10.163 9.968 9.803 9.662 9.542 9.439 9.352 9.214 9.192 9.171 9.152 9.134 9.117 9.101 9.087 9.073 9.061 9.049 9.038 9.028 9.019 9.011 9.003 8.996 8.990 8.984 8.978 8.973 13.695 12.943 12.296 11.754 11.303 10.925 10.608 10.341 10.115 9.924 9.762 9.624 9.507 9.408 9.323 9.191 9.170 9.150 9.132 9.115 9.099 9.084 9.071 9.058 9.047 9.036 9.026 9.017 9.009 9.002 8.995 8.989 8.983 8.978 8.974 8.970 13.582 12.853 12.218 11.685 11.240 10.867 10.555 10.291 10.069 9.881 9.722 9.587 9.473 9.376 9.294 9.167 9.147 9.128 9.110 9.094 9.079 9.066 9.053 9.041 9.031 9.021 9.012 9.004 8.997 8.990 8.984 8.979 8.974 8.970 8.967 8.963 13.471 12.765 12.143 11.618 11.179 10.811 10.503 10.243 10.024 9.839 9.682 9.550 9.438 9.344 9.264 9.142 9.123 9.105 9.088 9.073 9.059 9.046 9.034 9.023 9.013 9.004 8.996 8.989 8.983 8.977 8.972 8.967 8.963 8.960 8.957 8.955 99999.999 12.679 12.069 11.552 11.119 10.756 10.452 10.195 9.979 9.797 9.643 9.513 9.404 9.311 9.234 9.117 9.098 9.081 9.065 9.050 9.037 9.025 9.014 9.004 8.995 8.987 8.979 8.973 8.967 8.962 8.958 8.954 8.951 8.948 8.946 8.944 Li(Ac),aq LiCH3COO P-T:All Charge = 0. 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-1.533 -1.937 -2.022 -2.109 -2.198 -2.288 -2.380 -2.474 -2.570 -2.667 -2.767 -2.869 -2.972 -3.078 -3.185 -3.294 -3.405 -3.517 -3.630 -3.744 -3.859 -3.975 -0.436 -0.128 -0.021 -0.005 -0.042 -0.113 -0.207 -0.317 -0.440 -0.575 -0.718 -0.869 -1.027 -1.191 -1.361 -1.718 -1.792 -1.867 -1.943 -2.019 -2.097 -2.176 -2.256 -2.337 -2.419 -2.502 -2.586 -2.671 -2.758 -2.845 -2.933 -3.022 -3.112 -3.203 -3.294 -3.386 -0.471 -0.118 0.009 0.035 0.006 -0.058 -0.146 -0.250 -0.366 -0.492 -0.627 -0.767 -0.914 -1.066 -1.222 -1.545 -1.612 -1.679 -1.747 -1.815 -1.884 -1.954 -2.024 -2.095 -2.167 -2.239 -2.312 -2.386 -2.461 -2.536 -2.611 -2.688 -2.765 -2.842 -2.920 -2.999 -0.516 -0.117 0.031 0.070 0.048 -0.010 -0.092 -0.190 -0.301 -0.421 -0.547 -0.680 -0.817 -0.959 -1.104 -1.403 -1.464 -1.526 -1.588 -1.650 -1.713 -1.776 -1.840 -1.904 -1.969 -2.034 -2.100 -2.166 -2.232 -2.299 -2.367 -2.435 -2.503 -2.572 -2.641 -2.711 -0.570 -0.122 0.048 0.098 0.085 0.033 -0.044 -0.137 -0.243 -0.357 -0.477 -0.603 -0.733 -0.866 -1.003 -1.282 -1.339 -1.396 -1.454 -1.512 -1.570 -1.628 -1.687 -1.746 -1.806 -1.866 -1.926 -1.986 -2.047 -2.108 -2.170 -2.232 -2.294 -2.357 -2.420 -2.484 -0.631 -0.132 0.059 0.122 0.117 0.071 0.000 -0.089 -0.190 -0.299 -0.415 -0.535 -0.658 -0.785 -0.914 -1.177 -1.231 -1.285 -1.339 -1.393 -1.447 -1.502 -1.557 -1.612 -1.668 -1.723 -1.779 -1.836 -1.892 -1.949 -2.006 -2.064 -2.122 -2.180 -2.238 -2.297 -0.698 -0.147 0.067 0.142 0.145 0.106 0.039 -0.046 -0.142 -0.247 -0.358 -0.473 -0.591 -0.712 -0.835 -1.085 -1.136 -1.187 -1.238 -1.289 -1.341 -1.392 -1.444 -1.496 -1.548 -1.601 -1.654 -1.706 -1.760 -1.813 -1.867 -1.921 -1.975 -2.029 -2.084 -2.139 99999.999 -0.166 0.071 0.159 0.170 0.136 0.075 -0.006 -0.098 -0.199 -0.306 -0.417 -0.530 -0.646 -0.764 -1.003 -1.051 -1.100 -1.148 -1.197 -1.246 -1.295 -1.345 -1.394 -1.444 -1.493 -1.543 -1.594 -1.644 -1.695 -1.746 -1.797 -1.848 -1.900 -1.952 -2.004 Li(Ac)2- Li(CH3COO)2- P-T:All Charge =-1. Radius(Å) = 4.00 Alk. = 2.000 Ref: Shock07 2 1.000 66 2.000 35 -0.806 -0.247 -0.020 0.019 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.806 -0.247 -0.020 0.019 -0.066 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.806 -0.246 -0.019 0.019 -0.066 -0.238 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.805 -0.245 -0.018 0.020 -0.065 -0.237 -0.476 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.803 -0.244 -0.016 0.022 -0.063 -0.235 -0.474 -0.765 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.801 -0.241 -0.013 0.025 -0.060 -0.232 -0.470 -0.762 -1.098 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.797 -0.237 -0.009 0.029 -0.055 -0.228 -0.466 -0.757 -1.093 -1.472 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.792 -0.231 -0.003 0.036 -0.049 -0.221 -0.459 -0.749 -1.085 -1.463 -1.888 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.786 -0.223 0.005 0.044 -0.040 -0.212 -0.450 -0.739 -1.074 -1.450 -1.872 -2.351 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.777 -0.212 0.016 0.055 -0.029 -0.200 -0.437 -0.726 -1.060 -1.434 -1.852 -2.325 -2.873 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.765 -0.199 0.031 0.070 -0.014 -0.185 -0.421 -0.709 -1.041 -1.413 -1.827 -2.292 -2.825 -3.475 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.751 -0.182 0.049 0.088 0.005 -0.166 -0.401 -0.688 -1.017 -1.386 -1.795 -2.251 -2.768 -3.383 -4.239 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.741 -0.169 0.062 0.103 0.019 -0.151 -0.386 -0.671 -1.000 -1.366 -1.771 -2.220 -2.726 -3.319 -4.105 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.726 -0.151 0.082 0.122 0.039 -0.130 -0.364 -0.648 -0.974 -1.338 -1.738 -2.179 -2.670 -3.234 -3.953 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.712 -0.133 0.101 0.142 0.059 -0.110 -0.343 -0.626 -0.950 -1.310 -1.706 -2.139 -2.617 -3.158 -3.825 -5.608 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.699 -0.116 0.119 0.161 0.079 -0.090 -0.322 -0.604 -0.926 -1.284 -1.675 -2.101 -2.567 -3.088 -3.712 -4.922 -5.459 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.687 -0.100 0.137 0.179 0.098 -0.070 -0.302 -0.582 -0.903 -1.258 -1.645 -2.065 -2.521 -3.024 -3.613 -4.707 -5.056 -5.506 -6.143 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.675 -0.083 0.154 0.198 0.116 -0.051 -0.282 -0.561 -0.880 -1.233 -1.617 -2.031 -2.477 -2.965 -3.523 -4.567 -4.858 -5.193 -5.597 -6.109 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.664 -0.068 0.172 0.215 0.135 -0.032 -0.262 -0.541 -0.858 -1.209 -1.589 -1.998 -2.436 -2.910 -3.443 -4.458 -4.721 -5.008 -5.331 -5.705 -6.149 -6.678 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.654 -0.053 0.188 0.233 0.152 -0.014 -0.243 -0.520 -0.836 -1.185 -1.562 -1.966 -2.397 -2.860 -3.371 -4.368 -4.612 -4.873 -5.156 -5.468 -5.819 -6.219 -6.676 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.644 -0.038 0.204 0.250 0.170 0.004 -0.224 -0.501 -0.815 -1.162 -1.536 -1.936 -2.361 -2.813 -3.305 -4.289 -4.520 -4.764 -5.023 -5.302 -5.604 -5.937 -6.305 -6.713 -7.158 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.634 -0.024 0.220 0.266 0.187 0.022 -0.206 -0.481 -0.795 -1.139 -1.511 -1.907 -2.326 -2.770 -3.246 -4.219 -4.440 -4.672 -4.914 -5.171 -5.445 -5.738 -6.056 -6.399 -6.771 -7.168 -7.588 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.626 -0.011 0.236 0.283 0.204 0.039 -0.188 -0.462 -0.774 -1.117 -1.486 -1.879 -2.293 -2.729 -3.193 -4.155 -4.369 -4.590 -4.821 -5.063 -5.317 -5.585 -5.871 -6.174 -6.498 -6.841 -7.203 -7.580 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.617 0.003 0.251 0.299 0.221 0.056 -0.170 -0.444 -0.754 -1.096 -1.463 -1.852 -2.262 -2.692 -3.145 -4.096 -4.303 -4.518 -4.739 -4.970 -5.209 -5.460 -5.723 -6.000 -6.292 -6.599 -6.920 -7.254 -7.598 -7.948 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.610 0.016 0.266 0.314 0.237 0.073 -0.153 -0.425 -0.735 -1.075 -1.439 -1.826 -2.232 -2.656 -3.101 -4.041 -4.243 -4.451 -4.666 -4.887 -5.116 -5.354 -5.601 -5.859 -6.128 -6.408 -6.700 -7.003 -7.314 -7.631 -7.953 99999.999 99999.999 99999.999 99999.999 99999.999 -0.602 0.028 0.280 0.330 0.253 0.090 -0.136 -0.407 -0.716 -1.054 -1.417 -1.801 -2.203 -2.623 -3.061 -3.990 -4.188 -4.390 -4.598 -4.812 -5.033 -5.260 -5.496 -5.739 -5.992 -6.253 -6.523 -6.802 -7.089 -7.381 -7.677 -7.975 -8.272 99999.999 99999.999 99999.999 -0.596 0.040 0.294 0.345 0.268 0.106 -0.119 -0.390 -0.697 -1.034 -1.395 -1.776 -2.176 -2.592 -3.024 -3.941 -4.135 -4.333 -4.536 -4.744 -4.958 -5.177 -5.403 -5.635 -5.875 -6.122 -6.376 -6.637 -6.904 -7.176 -7.452 -7.731 -8.009 -8.286 99999.999 99999.999 -0.589 0.052 0.308 0.359 0.284 0.122 -0.102 -0.373 -0.679 -1.014 -1.373 -1.753 -2.150 -2.562 -2.990 -3.895 -4.086 -4.280 -4.479 -4.681 -4.889 -5.101 -5.319 -5.543 -5.772 -6.008 -6.249 -6.496 -6.749 -7.005 -7.265 -7.528 -7.791 -8.053 -8.312 -8.568 -0.584 0.063 0.321 0.374 0.299 0.137 -0.086 -0.356 -0.661 -0.995 -1.352 -1.730 -2.124 -2.533 -2.957 -3.852 -4.039 -4.230 -4.425 -4.623 -4.825 -5.032 -5.243 -5.460 -5.681 -5.907 -6.138 -6.374 -6.615 -6.859 -7.106 -7.355 -7.605 -7.855 -8.103 -8.348 -0.549 0.158 0.440 0.504 0.435 0.279 0.062 -0.201 -0.497 -0.820 -1.164 -1.525 -1.900 -2.286 -2.682 -3.500 -3.668 -3.837 -4.008 -4.180 -4.354 -4.529 -4.706 -4.885 -5.065 -5.247 -5.431 -5.616 -5.802 -5.989 -6.178 -6.368 -6.558 -6.749 -6.940 -7.132 -0.551 0.225 0.534 0.611 0.551 0.401 0.189 -0.068 -0.358 -0.672 -1.006 -1.355 -1.716 -2.086 -2.464 -3.238 -3.396 -3.554 -3.712 -3.872 -4.033 -4.194 -4.356 -4.518 -4.682 -4.846 -5.011 -5.177 -5.343 -5.510 -5.678 -5.846 -6.014 -6.183 -6.352 -6.522 -0.581 0.270 0.609 0.701 0.650 0.506 0.299 0.048 -0.236 -0.544 -0.870 -1.210 -1.561 -1.919 -2.284 -3.028 -3.178 -3.329 -3.480 -3.632 -3.784 -3.936 -4.089 -4.242 -4.396 -4.550 -4.705 -4.859 -5.014 -5.170 -5.325 -5.481 -5.637 -5.794 -5.950 -6.107 -0.634 0.296 0.668 0.777 0.735 0.598 0.396 0.150 -0.129 -0.431 -0.751 -1.083 -1.426 -1.776 -2.131 -2.851 -2.996 -3.142 -3.288 -3.434 -3.580 -3.726 -3.873 -4.020 -4.167 -4.314 -4.461 -4.609 -4.756 -4.904 -5.052 -5.199 -5.347 -5.496 -5.644 -5.792 -0.706 0.307 0.714 0.841 0.810 0.679 0.483 0.241 -0.033 -0.331 -0.645 -0.972 -1.307 -1.650 -1.997 -2.699 -2.840 -2.982 -3.123 -3.265 -3.407 -3.549 -3.691 -3.833 -3.975 -4.117 -4.259 -4.401 -4.543 -4.686 -4.828 -4.970 -5.112 -5.254 -5.396 -5.539 -0.793 0.306 0.749 0.894 0.874 0.751 0.561 0.323 0.053 -0.240 -0.550 -0.871 -1.201 -1.538 -1.878 -2.566 -2.704 -2.842 -2.980 -3.119 -3.257 -3.396 -3.534 -3.672 -3.810 -3.949 -4.087 -4.225 -4.363 -4.501 -4.639 -4.777 -4.914 -5.052 -5.190 -5.327 -0.894 0.294 0.774 0.939 0.931 0.816 0.630 0.397 0.131 -0.158 -0.463 -0.781 -1.106 -1.437 -1.772 -2.447 -2.583 -2.718 -2.854 -2.990 -3.125 -3.261 -3.396 -3.531 -3.667 -3.802 -3.937 -4.072 -4.207 -4.341 -4.476 -4.610 -4.745 -4.879 -5.013 -5.147 99999.999 0.274 0.792 0.977 0.981 0.873 0.694 0.465 0.203 -0.082 -0.384 -0.698 -1.019 -1.346 -1.676 -2.341 -2.474 -2.608 -2.741 -2.874 -3.008 -3.141 -3.274 -3.407 -3.539 -3.672 -3.804 -3.937 -4.069 -4.201 -4.333 -4.465 -4.596 -4.728 -4.859 -4.991 Li(Ox)-,aq Li(Ox)- P-T:All Charge =-1. Radius(Å) = 2.50 Alk. = 2.000 Ref: Shock07 2 1.000 66 1.000 36 -0.631 -0.784 -1.036 -1.333 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.631 -0.784 -1.036 -1.333 -1.655 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.632 -0.785 -1.037 -1.333 -1.655 -1.995 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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Radius(Å) = 2.50 Alk. = 2.000 Ref: Shock07 2 1.000 66 1.000 37 -0.623 -0.784 -1.036 -1.339 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.623 -0.784 -1.036 -1.339 -1.675 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.624 -0.786 -1.037 -1.340 -1.676 -2.039 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.165 -1.309 -1.525 -1.791 -2.093 -2.421 -2.771 -3.138 -3.522 -3.921 -4.333 -4.760 -5.200 -5.655 -6.133 -7.077 -7.284 -7.495 -7.713 -7.939 -8.172 -8.417 -8.674 -8.946 -9.235 -9.543 -9.870 -10.213 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.202 -1.344 -1.557 -1.821 -2.119 -2.445 -2.792 -3.156 -3.537 -3.931 -4.340 -4.761 -5.194 -5.641 -6.105 -7.043 -7.244 -7.450 -7.661 -7.878 -8.102 -8.333 -8.574 -8.825 -9.088 -9.364 -9.653 -9.954 -10.266 -10.585 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.240 -1.379 -1.590 -1.850 -2.146 -2.469 -2.813 -3.174 -3.551 -3.942 -4.347 -4.763 -5.190 -5.630 -6.083 -7.012 -7.209 -7.409 -7.615 -7.824 -8.040 -8.262 -8.490 -8.727 -8.972 -9.226 -9.490 -9.762 -10.043 -10.330 -10.621 99999.999 99999.999 99999.999 99999.999 99999.999 -1.277 -1.414 -1.622 -1.880 -2.173 -2.493 -2.834 -3.192 -3.566 -3.954 -4.354 -4.766 -5.188 -5.621 -6.065 -6.984 -7.177 -7.373 -7.572 -7.776 -7.985 -8.199 -8.418 -8.644 -8.876 -9.115 -9.360 -9.613 -9.872 -10.135 -10.402 -10.670 -10.937 99999.999 99999.999 99999.999 -1.315 -1.449 -1.655 -1.909 -2.199 -2.516 -2.855 -3.210 -3.581 -3.965 -4.361 -4.769 -5.187 -5.614 -6.051 -6.958 -7.147 -7.339 -7.534 -7.733 -7.936 -8.143 -8.355 -8.572 -8.794 -9.021 -9.254 -9.491 -9.734 -9.980 -10.229 -10.479 -10.728 -10.975 99999.999 99999.999 -1.353 -1.485 -1.687 -1.939 -2.226 -2.540 -2.876 -3.228 -3.596 -3.977 -4.370 -4.773 -5.186 -5.608 -6.040 -6.934 -7.120 -7.308 -7.499 -7.694 -7.892 -8.093 -8.298 -8.508 -8.722 -8.940 -9.162 -9.389 -9.619 -9.852 -10.087 -10.323 -10.559 -10.792 -11.022 -11.247 -1.390 -1.520 -1.719 -1.968 -2.253 -2.564 -2.897 -3.247 -3.611 -3.989 -4.378 -4.778 -5.187 -5.604 -6.030 -6.913 -7.095 -7.280 -7.467 -7.658 -7.851 -8.047 -8.247 -8.451 -8.658 -8.868 -9.083 -9.300 -9.520 -9.743 -9.968 -10.193 -10.418 -10.641 -10.861 -11.078 -1.774 -1.873 -2.042 -2.262 -2.520 -2.805 -3.111 -3.434 -3.770 -4.118 -4.476 -4.843 -5.216 -5.596 -5.981 -6.767 -6.927 -7.088 -7.250 -7.413 -7.577 -7.743 -7.910 -8.078 -8.247 -8.418 -8.590 -8.763 -8.937 -9.112 -9.288 -9.464 -9.640 -9.817 -9.993 -10.169 -2.167 -2.229 -2.365 -2.556 -2.787 -3.046 -3.328 -3.627 -3.939 -4.261 -4.593 -4.933 -5.278 -5.629 -5.983 -6.702 -6.847 -6.993 -7.139 -7.286 -7.434 -7.582 -7.731 -7.881 -8.031 -8.182 -8.333 -8.486 -8.638 -8.792 -8.946 -9.100 -9.255 -9.410 -9.566 -9.722 -2.566 -2.586 -2.688 -2.849 -3.053 -3.289 -3.547 -3.823 -4.113 -4.414 -4.723 -5.039 -5.360 -5.686 -6.016 -6.682 -6.817 -6.951 -7.086 -7.222 -7.357 -7.493 -7.630 -7.767 -7.904 -8.041 -8.179 -8.318 -8.457 -8.596 -8.735 -8.875 -9.016 -9.156 -9.297 -9.439 -2.971 -2.944 -3.011 -3.142 -3.320 -3.531 -3.768 -4.023 -4.292 -4.572 -4.861 -5.156 -5.457 -5.762 -6.070 -6.693 -6.819 -6.944 -7.070 -7.196 -7.322 -7.449 -7.576 -7.703 -7.830 -7.957 -8.085 -8.213 -8.342 -8.470 -8.599 -8.728 -8.858 -8.988 -9.118 -9.248 -3.379 -3.304 -3.334 -3.435 -3.587 -3.774 -3.989 -4.224 -4.474 -4.736 -5.006 -5.282 -5.565 -5.851 -6.140 -6.726 -6.843 -6.961 -7.079 -7.198 -7.316 -7.435 -7.554 -7.673 -7.792 -7.911 -8.031 -8.151 -8.271 -8.391 -8.511 -8.632 -8.753 -8.874 -8.995 -9.117 -3.791 -3.664 -3.657 -3.728 -3.853 -4.018 -4.212 -4.427 -4.659 -4.902 -5.155 -5.415 -5.680 -5.949 -6.222 -6.774 -6.885 -6.996 -7.108 -7.219 -7.331 -7.443 -7.555 -7.667 -7.780 -7.892 -8.005 -8.118 -8.231 -8.344 -8.458 -8.571 -8.685 -8.799 -8.914 -9.028 -4.206 -4.024 -3.980 -4.021 -4.120 -4.262 -4.435 -4.631 -4.845 -5.072 -5.309 -5.553 -5.802 -6.056 -6.313 -6.835 -6.940 -7.045 -7.151 -7.256 -7.362 -7.468 -7.575 -7.681 -7.787 -7.894 -8.001 -8.108 -8.215 -8.322 -8.430 -8.538 -8.646 -8.754 -8.862 -8.971 99999.999 -4.385 -4.303 -4.313 -4.386 -4.506 -4.659 -4.837 -5.033 -5.244 -5.465 -5.694 -5.929 -6.169 -6.412 -6.906 -7.005 -7.105 -7.205 -7.306 -7.406 -7.507 -7.608 -7.709 -7.810 -7.912 -8.014 -8.115 -8.217 -8.320 -8.422 -8.525 -8.628 -8.731 -8.834 -8.938 MgCO3,aq MgCO3(0) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 2.000 Ref: Shock07 3 -1.000 1 1.000 10 1.000 5 7.742 7.350 7.037 6.784 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.742 7.350 7.037 6.784 6.574 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.742 7.349 7.036 6.783 6.574 6.393 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.741 7.349 7.035 6.783 6.573 6.392 6.228 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.740 7.347 7.034 6.781 6.572 6.392 6.228 6.071 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.738 7.345 7.032 6.779 6.570 6.390 6.227 6.070 5.911 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.734 7.341 7.028 6.776 6.568 6.388 6.226 6.070 5.912 5.739 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.730 7.336 7.023 6.772 6.564 6.386 6.224 6.069 5.913 5.742 5.543 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.723 7.329 7.017 6.766 6.559 6.382 6.221 6.069 5.914 5.746 5.551 5.307 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.714 7.319 7.008 6.758 6.552 6.376 6.218 6.067 5.915 5.751 5.562 5.327 5.019 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.703 7.307 6.996 6.747 6.543 6.369 6.213 6.065 5.917 5.758 5.575 5.351 5.061 4.668 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.687 7.290 6.980 6.734 6.532 6.360 6.207 6.062 5.918 5.765 5.591 5.380 5.112 4.750 4.212 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.675 7.278 6.968 6.723 6.522 6.353 6.202 6.060 5.919 5.770 5.602 5.401 5.148 4.810 4.287 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.658 7.259 6.951 6.707 6.509 6.342 6.194 6.056 5.920 5.777 5.617 5.430 5.197 4.892 4.416 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.640 7.240 6.933 6.691 6.495 6.331 6.186 6.052 5.920 5.782 5.631 5.456 5.242 4.967 4.544 5.562 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.622 7.221 6.915 6.675 6.481 6.320 6.178 6.047 5.919 5.787 5.644 5.479 5.283 5.035 4.663 4.985 5.172 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.604 7.202 6.897 6.659 6.467 6.308 6.169 6.042 5.918 5.791 5.655 5.501 5.321 5.097 4.773 4.884 4.915 4.992 5.040 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.585 7.183 6.879 6.643 6.453 6.297 6.161 6.037 5.917 5.795 5.665 5.520 5.354 5.153 4.871 4.872 4.853 4.857 4.879 4.881 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.567 7.164 6.861 6.626 6.439 6.285 6.152 6.031 5.915 5.798 5.674 5.538 5.385 5.204 4.959 4.887 4.850 4.823 4.808 4.799 4.773 4.691 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.548 7.144 6.843 6.610 6.425 6.273 6.143 6.025 5.913 5.800 5.681 5.554 5.412 5.248 5.036 4.914 4.868 4.827 4.793 4.765 4.737 4.695 4.618 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.529 7.125 6.824 6.593 6.410 6.261 6.133 6.019 5.910 5.801 5.688 5.568 5.436 5.288 5.103 4.944 4.895 4.848 4.805 4.766 4.728 4.688 4.637 4.564 4.457 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.510 7.105 6.806 6.577 6.396 6.248 6.124 6.012 5.907 5.802 5.694 5.580 5.458 5.322 5.161 4.976 4.926 4.877 4.829 4.784 4.740 4.696 4.649 4.594 4.523 4.433 4.320 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.490 7.086 6.787 6.560 6.381 6.236 6.114 6.005 5.903 5.803 5.700 5.592 5.477 5.353 5.210 5.009 4.959 4.909 4.860 4.812 4.764 4.717 4.669 4.618 4.561 4.494 4.416 4.324 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.471 7.066 6.769 6.543 6.366 6.223 6.104 5.998 5.899 5.803 5.704 5.602 5.494 5.379 5.252 5.041 4.992 4.942 4.893 4.844 4.795 4.746 4.697 4.647 4.594 4.537 4.475 4.405 4.329 4.248 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.451 7.046 6.750 6.526 6.351 6.211 6.093 5.991 5.895 5.802 5.708 5.610 5.508 5.401 5.286 5.072 5.024 4.976 4.927 4.878 4.829 4.780 4.730 4.680 4.629 4.576 4.520 4.462 4.400 4.336 4.272 99999.999 99999.999 99999.999 99999.999 99999.999 7.431 7.026 6.731 6.509 6.336 6.198 6.083 5.983 5.891 5.801 5.711 5.618 5.521 5.421 5.315 5.102 5.056 5.009 4.961 4.913 4.865 4.815 4.766 4.716 4.666 4.615 4.563 4.510 4.456 4.401 4.347 4.294 4.246 99999.999 99999.999 99999.999 7.411 7.005 6.712 6.491 6.321 6.185 6.073 5.975 5.886 5.800 5.713 5.625 5.533 5.438 5.339 5.131 5.087 5.041 4.995 4.948 4.901 4.852 4.803 4.754 4.704 4.655 4.604 4.554 4.504 4.454 4.406 4.360 4.317 4.280 99999.999 99999.999 7.391 6.985 6.693 6.474 6.305 6.172 6.062 5.967 5.881 5.798 5.715 5.631 5.543 5.453 5.359 5.159 5.116 5.073 5.028 4.983 4.937 4.889 4.842 4.793 4.744 4.695 4.646 4.598 4.550 4.502 4.457 4.414 4.375 4.340 4.312 4.291 7.371 6.965 6.674 6.457 6.290 6.158 6.051 5.959 5.876 5.796 5.717 5.636 5.552 5.466 5.377 5.186 5.145 5.103 5.060 5.017 4.972 4.926 4.880 4.832 4.785 4.737 4.689 4.641 4.594 4.549 4.505 4.463 4.425 4.391 4.363 4.341 7.159 6.755 6.478 6.279 6.131 6.020 5.935 5.867 5.809 5.759 5.710 5.663 5.614 5.564 5.513 5.401 5.377 5.351 5.326 5.299 5.271 5.242 5.212 5.181 5.149 5.116 5.082 5.048 5.013 4.977 4.941 4.906 4.870 4.835 4.800 4.767 6.935 6.537 6.276 6.094 5.965 5.873 5.807 5.760 5.726 5.699 5.676 5.655 5.635 5.614 5.592 5.543 5.531 5.520 5.507 5.494 5.480 5.465 5.450 5.433 5.416 5.398 5.378 5.358 5.337 5.315 5.292 5.269 5.244 5.219 5.193 5.167 6.701 6.313 6.068 5.904 5.793 5.719 5.672 5.644 5.629 5.622 5.622 5.624 5.627 5.631 5.633 5.635 5.634 5.633 5.632 5.629 5.627 5.623 5.619 5.614 5.609 5.602 5.595 5.587 5.577 5.567 5.556 5.545 5.532 5.518 5.503 5.487 6.458 6.083 5.855 5.709 5.616 5.560 5.530 5.519 5.522 5.534 5.553 5.575 5.599 5.623 5.647 5.692 5.700 5.708 5.716 5.723 5.729 5.735 5.740 5.745 5.748 5.752 5.754 5.756 5.756 5.756 5.755 5.753 5.751 5.747 5.742 5.736 6.210 5.848 5.638 5.510 5.435 5.396 5.383 5.388 5.408 5.437 5.473 5.512 5.555 5.597 5.640 5.723 5.739 5.754 5.769 5.784 5.798 5.812 5.825 5.838 5.850 5.861 5.871 5.881 5.890 5.898 5.906 5.912 5.918 5.922 5.926 5.929 5.957 5.610 5.418 5.308 5.250 5.228 5.231 5.253 5.287 5.332 5.383 5.439 5.498 5.557 5.617 5.733 5.756 5.778 5.800 5.821 5.842 5.863 5.883 5.902 5.921 5.939 5.956 5.973 5.989 6.004 6.019 6.032 6.045 6.057 6.068 6.078 5.700 5.369 5.195 5.103 5.063 5.057 5.076 5.113 5.162 5.221 5.287 5.358 5.431 5.506 5.580 5.727 5.755 5.784 5.811 5.839 5.866 5.892 5.918 5.944 5.968 5.992 6.016 6.039 6.061 6.082 6.102 6.122 6.141 6.159 6.176 6.192 99999.999 5.126 4.970 4.896 4.873 4.884 4.918 4.969 5.033 5.106 5.185 5.269 5.356 5.444 5.533 5.707 5.741 5.775 5.808 5.841 5.873 5.905 5.936 5.967 5.997 6.026 6.055 6.083 6.110 6.137 6.163 6.188 6.212 6.235 6.257 6.278 Mg(HCO3)+ Mg(HCO3)(+) P-T:All Charge = 1. Radius(Å) = 2.31 Alk. = 1.000 Ref: Shock07 2 1.000 5 1.000 10 -1.077 -1.036 -1.111 -1.248 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.077 -1.036 -1.111 -1.248 -1.423 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.077 -1.036 -1.111 -1.248 -1.423 -1.626 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.073 -1.033 -1.109 -1.245 -1.420 -1.622 -1.848 -2.096 -2.366 -2.661 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.071 -1.031 -1.107 -1.243 -1.418 -1.620 -1.845 -2.092 -2.361 -2.655 -2.984 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.068 -1.029 -1.105 -1.241 -1.415 -1.617 -1.842 -2.087 -2.355 -2.647 -2.973 -3.347 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.064 -1.026 -1.102 -1.238 -1.412 -1.613 -1.837 -2.081 -2.347 -2.637 -2.958 -3.325 -3.758 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.059 -1.022 -1.099 -1.234 -1.407 -1.608 -1.830 -2.073 -2.336 -2.623 -2.940 -3.298 -3.716 -4.229 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.052 -1.017 -1.094 -1.230 -1.402 -1.601 -1.822 -2.063 -2.324 -2.606 -2.916 -3.264 -3.666 -4.151 -4.808 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.048 -1.014 -1.091 -1.226 -1.398 -1.596 -1.816 -2.056 -2.314 -2.594 -2.899 -3.240 -3.629 -4.094 -4.724 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.042 -1.009 -1.087 -1.222 -1.393 -1.590 -1.808 -2.045 -2.301 -2.576 -2.876 -3.206 -3.579 -4.018 -4.600 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.036 -1.005 -1.083 -1.217 -1.388 -1.584 -1.800 -2.035 -2.288 -2.560 -2.854 -3.175 -3.533 -3.947 -4.485 -4.549 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.030 -1.001 -1.079 -1.213 -1.383 -1.578 -1.793 -2.026 -2.276 -2.544 -2.833 -3.146 -3.491 -3.883 -4.378 -4.722 -4.791 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.025 -0.997 -1.075 -1.209 -1.378 -1.572 -1.786 -2.017 -2.264 -2.529 -2.813 -3.118 -3.451 -3.824 -4.281 -4.721 -4.838 -4.952 -5.126 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.021 -0.994 -1.072 -1.206 -1.374 -1.567 -1.779 -2.008 -2.253 -2.515 -2.794 -3.092 -3.414 -3.770 -4.194 -4.686 -4.818 -4.947 -5.082 -5.254 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.017 -0.991 -1.069 -1.203 -1.370 -1.562 -1.772 -2.000 -2.243 -2.501 -2.776 -3.068 -3.380 -3.720 -4.115 -4.644 -4.779 -4.914 -5.051 -5.198 -5.370 -5.595 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.013 -0.988 -1.067 -1.199 -1.366 -1.557 -1.766 -1.992 -2.232 -2.488 -2.758 -3.045 -3.349 -3.676 -4.045 -4.599 -4.735 -4.871 -5.010 -5.152 -5.303 -5.475 -5.679 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.009 -0.986 -1.064 -1.197 -1.363 -1.552 -1.760 -1.984 -2.223 -2.475 -2.742 -3.023 -3.320 -3.635 -3.983 -4.555 -4.690 -4.825 -4.963 -5.103 -5.248 -5.402 -5.571 -5.762 -5.981 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.006 -0.983 -1.062 -1.194 -1.359 -1.548 -1.755 -1.977 -2.213 -2.463 -2.727 -3.003 -3.293 -3.598 -3.928 -4.513 -4.645 -4.779 -4.915 -5.053 -5.195 -5.341 -5.495 -5.660 -5.840 -6.038 -6.254 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.003 -0.982 -1.060 -1.192 -1.356 -1.544 -1.749 -1.970 -2.204 -2.452 -2.712 -2.984 -3.268 -3.565 -3.881 -4.472 -4.602 -4.734 -4.868 -5.004 -5.142 -5.284 -5.431 -5.583 -5.744 -5.915 -6.097 -6.290 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.000 -0.980 -1.058 -1.190 -1.353 -1.540 -1.744 -1.963 -2.196 -2.441 -2.698 -2.966 -3.245 -3.535 -3.839 -4.433 -4.561 -4.691 -4.822 -4.956 -5.091 -5.230 -5.371 -5.517 -5.667 -5.823 -5.986 -6.156 -6.331 -6.509 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.998 -0.978 -1.057 -1.188 -1.351 -1.537 -1.740 -1.957 -2.188 -2.430 -2.685 -2.949 -3.224 -3.507 -3.802 -4.396 -4.522 -4.649 -4.778 -4.909 -5.042 -5.177 -5.315 -5.456 -5.600 -5.747 -5.899 -6.054 -6.213 -6.374 -6.535 99999.999 99999.999 99999.999 99999.999 99999.999 -0.996 -0.977 -1.055 -1.186 -1.348 -1.533 -1.735 -1.951 -2.180 -2.420 -2.672 -2.933 -3.204 -3.483 -3.770 -4.360 -4.484 -4.609 -4.735 -4.864 -4.995 -5.127 -5.262 -5.399 -5.538 -5.680 -5.824 -5.970 -6.119 -6.268 -6.418 -6.566 -6.711 99999.999 99999.999 99999.999 -0.995 -0.976 -1.054 -1.184 -1.346 -1.530 -1.731 -1.945 -2.172 -2.411 -2.660 -2.918 -3.185 -3.460 -3.742 -4.326 -4.447 -4.570 -4.695 -4.821 -4.949 -5.079 -5.211 -5.344 -5.480 -5.617 -5.756 -5.897 -6.039 -6.181 -6.322 -6.463 -6.600 -6.733 99999.999 99999.999 -0.993 -0.975 -1.053 -1.183 -1.344 -1.527 -1.727 -1.940 -2.165 -2.401 -2.648 -2.904 -3.168 -3.439 -3.716 -4.293 -4.413 -4.533 -4.656 -4.780 -4.905 -5.033 -5.162 -5.293 -5.425 -5.559 -5.694 -5.830 -5.967 -6.104 -6.240 -6.375 -6.508 -6.636 -6.760 -6.877 -0.992 -0.975 -1.053 -1.182 -1.342 -1.524 -1.723 -1.934 -2.158 -2.392 -2.637 -2.890 -3.151 -3.419 -3.693 -4.262 -4.379 -4.498 -4.618 -4.740 -4.864 -4.989 -5.115 -5.243 -5.373 -5.504 -5.636 -5.769 -5.902 -6.035 -6.167 -6.298 -6.427 -6.552 -6.673 -6.789 -0.995 -0.980 -1.056 -1.179 -1.333 -1.507 -1.695 -1.894 -2.102 -2.319 -2.544 -2.775 -3.012 -3.254 -3.499 -4.003 -4.105 -4.209 -4.313 -4.418 -4.524 -4.631 -4.739 -4.848 -4.957 -5.068 -5.179 -5.290 -5.403 -5.515 -5.628 -5.741 -5.854 -5.967 -6.079 -6.190 -1.020 -1.003 -1.073 -1.191 -1.338 -1.503 -1.682 -1.871 -2.067 -2.270 -2.479 -2.693 -2.912 -3.133 -3.358 -3.815 -3.907 -4.000 -4.094 -4.187 -4.282 -4.377 -4.472 -4.568 -4.665 -4.762 -4.860 -4.958 -5.057 -5.156 -5.256 -5.356 -5.457 -5.558 -5.659 -5.761 -1.062 -1.039 -1.103 -1.214 -1.354 -1.512 -1.682 -1.861 -2.048 -2.239 -2.435 -2.635 -2.838 -3.044 -3.252 -3.672 -3.757 -3.842 -3.927 -4.013 -4.098 -4.185 -4.271 -4.358 -4.445 -4.533 -4.621 -4.710 -4.799 -4.888 -4.978 -5.068 -5.159 -5.250 -5.341 -5.433 -1.117 -1.086 -1.143 -1.247 -1.379 -1.529 -1.692 -1.863 -2.039 -2.221 -2.406 -2.594 -2.784 -2.976 -3.170 -3.561 -3.639 -3.718 -3.797 -3.876 -3.955 -4.035 -4.114 -4.194 -4.274 -4.355 -4.435 -4.516 -4.598 -4.679 -4.761 -4.843 -4.926 -5.009 -5.093 -5.176 -1.183 -1.142 -1.191 -1.287 -1.411 -1.554 -1.709 -1.872 -2.041 -2.213 -2.389 -2.566 -2.745 -2.926 -3.108 -3.474 -3.547 -3.621 -3.694 -3.768 -3.841 -3.915 -3.989 -4.063 -4.138 -4.212 -4.287 -4.362 -4.437 -4.513 -4.588 -4.664 -4.741 -4.817 -4.894 -4.971 -1.259 -1.206 -1.246 -1.333 -1.450 -1.586 -1.733 -1.889 -2.050 -2.214 -2.381 -2.549 -2.719 -2.890 -3.061 -3.405 -3.474 -3.543 -3.612 -3.681 -3.750 -3.819 -3.888 -3.958 -4.027 -4.097 -4.167 -4.237 -4.307 -4.377 -4.448 -4.519 -4.590 -4.661 -4.733 -4.805 -1.342 -1.276 -1.306 -1.386 -1.495 -1.623 -1.763 -1.911 -2.065 -2.222 -2.381 -2.541 -2.702 -2.864 -3.026 -3.351 -3.416 -3.481 -3.546 -3.611 -3.676 -3.742 -3.807 -3.872 -3.938 -4.003 -4.069 -4.135 -4.201 -4.267 -4.333 -4.400 -4.466 -4.534 -4.601 -4.669 99999.999 -1.351 -1.372 -1.443 -1.544 -1.664 -1.797 -1.939 -2.086 -2.236 -2.387 -2.540 -2.694 -2.847 -3.001 -3.309 -3.371 -3.432 -3.494 -3.556 -3.617 -3.679 -3.741 -3.802 -3.864 -3.926 -3.988 -4.051 -4.113 -4.176 -4.238 -4.301 -4.364 -4.428 -4.492 -4.556 MgCl+ MgCl(+) P-T:All Charge = 1. Radius(Å) = 2.31 Alk. = 0.000 Ref: Shock07 2 1.000 10 1.000 3 0.097 0.135 0.079 -0.029 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.097 0.135 0.079 -0.029 -0.173 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.097 0.135 0.079 -0.029 -0.172 -0.343 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.097 0.135 0.080 -0.029 -0.172 -0.343 -0.537 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.098 0.136 0.080 -0.028 -0.172 -0.342 -0.536 -0.753 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.098 0.136 0.081 -0.027 -0.171 -0.341 -0.535 -0.752 -0.992 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.100 0.137 0.082 -0.026 -0.169 -0.340 -0.533 -0.749 -0.988 -1.255 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.101 0.139 0.083 -0.025 -0.168 -0.337 -0.531 -0.746 -0.984 -1.249 -1.550 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.103 0.141 0.085 -0.023 -0.165 -0.334 -0.527 -0.741 -0.978 -1.241 -1.539 -1.887 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.106 0.143 0.087 -0.020 -0.162 -0.331 -0.522 -0.735 -0.970 -1.230 -1.524 -1.865 -2.276 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.110 0.146 0.090 -0.017 -0.158 -0.326 -0.516 -0.727 -0.960 -1.217 -1.505 -1.838 -2.234 -2.738 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.115 0.150 0.094 -0.012 -0.153 -0.319 -0.508 -0.717 -0.947 -1.200 -1.482 -1.804 -2.183 -2.654 -3.337 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.118 0.153 0.097 -0.009 -0.149 -0.314 -0.502 -0.710 -0.937 -1.188 -1.465 -1.780 -2.146 -2.594 -3.228 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.123 0.157 0.101 -0.004 -0.143 -0.308 -0.494 -0.699 -0.924 -1.170 -1.442 -1.746 -2.096 -2.516 -3.090 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.127 0.161 0.105 0.000 -0.138 -0.301 -0.486 -0.689 -0.911 -1.154 -1.420 -1.715 -2.050 -2.444 -2.968 -3.703 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.131 0.164 0.109 0.005 -0.133 -0.295 -0.478 -0.679 -0.899 -1.138 -1.398 -1.685 -2.007 -2.379 -2.858 -3.442 -3.713 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.135 0.168 0.113 0.009 -0.128 -0.289 -0.470 -0.670 -0.887 -1.123 -1.378 -1.658 -1.967 -2.320 -2.760 -3.338 -3.535 -3.785 -4.166 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.139 0.171 0.116 0.013 -0.123 -0.283 -0.463 -0.661 -0.876 -1.108 -1.359 -1.632 -1.930 -2.266 -2.673 -3.253 -3.429 -3.626 -3.863 -4.177 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.142 0.174 0.120 0.017 -0.119 -0.278 -0.456 -0.652 -0.865 -1.094 -1.341 -1.607 -1.896 -2.216 -2.594 -3.180 -3.343 -3.519 -3.714 -3.941 -4.220 -4.573 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.145 0.177 0.123 0.020 -0.114 -0.272 -0.449 -0.643 -0.854 -1.080 -1.323 -1.584 -1.865 -2.171 -2.524 -3.115 -3.269 -3.432 -3.607 -3.800 -4.018 -4.273 -4.576 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.148 0.180 0.126 0.024 -0.110 -0.267 -0.443 -0.635 -0.843 -1.067 -1.306 -1.562 -1.835 -2.130 -2.462 -3.056 -3.202 -3.356 -3.519 -3.693 -3.883 -4.093 -4.330 -4.600 -4.906 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.151 0.182 0.129 0.027 -0.106 -0.262 -0.436 -0.627 -0.833 -1.054 -1.290 -1.541 -1.808 -2.093 -2.407 -3.001 -3.142 -3.289 -3.442 -3.604 -3.777 -3.963 -4.165 -4.387 -4.633 -4.903 -5.194 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.153 0.185 0.132 0.031 -0.102 -0.257 -0.430 -0.619 -0.824 -1.042 -1.275 -1.521 -1.782 -2.059 -2.358 -2.951 -3.087 -3.228 -3.374 -3.527 -3.688 -3.858 -4.039 -4.234 -4.444 -4.670 -4.913 -5.170 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.156 0.187 0.134 0.034 -0.098 -0.252 -0.424 -0.612 -0.814 -1.030 -1.260 -1.503 -1.758 -2.028 -2.316 -2.904 -3.036 -3.171 -3.312 -3.458 -3.610 -3.769 -3.937 -4.113 -4.301 -4.500 -4.710 -4.931 -5.161 -5.397 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.158 0.189 0.137 0.037 -0.094 -0.247 -0.418 -0.605 -0.805 -1.019 -1.246 -1.485 -1.736 -2.000 -2.278 -2.861 -2.988 -3.119 -3.254 -3.394 -3.540 -3.691 -3.848 -4.012 -4.184 -4.365 -4.553 -4.750 -4.953 -5.162 -5.374 99999.999 99999.999 99999.999 99999.999 99999.999 0.160 0.191 0.139 0.040 -0.090 -0.243 -0.412 -0.597 -0.796 -1.008 -1.232 -1.468 -1.715 -1.974 -2.245 -2.819 -2.943 -3.070 -3.201 -3.336 -3.476 -3.620 -3.769 -3.924 -4.085 -4.252 -4.426 -4.605 -4.790 -4.979 -5.171 -5.363 -5.554 99999.999 99999.999 99999.999 0.161 0.193 0.141 0.043 -0.087 -0.238 -0.407 -0.590 -0.788 -0.997 -1.219 -1.452 -1.696 -1.950 -2.215 -2.780 -2.901 -3.025 -3.152 -3.282 -3.417 -3.555 -3.698 -3.846 -3.998 -4.156 -4.318 -4.484 -4.655 -4.830 -5.006 -5.183 -5.360 -5.534 99999.999 99999.999 0.163 0.195 0.143 0.045 -0.083 -0.234 -0.402 -0.584 -0.779 -0.987 -1.206 -1.437 -1.677 -1.927 -2.187 -2.743 -2.861 -2.981 -3.105 -3.232 -3.362 -3.496 -3.633 -3.775 -3.920 -4.070 -4.223 -4.380 -4.541 -4.704 -4.869 -5.034 -5.200 -5.363 -5.523 -5.678 0.164 0.197 0.146 0.048 -0.080 -0.230 -0.396 -0.577 -0.771 -0.977 -1.194 -1.422 -1.659 -1.906 -2.162 -2.707 -2.823 -2.941 -3.061 -3.184 -3.311 -3.440 -3.573 -3.709 -3.849 -3.992 -4.139 -4.288 -4.440 -4.595 -4.751 -4.907 -5.064 -5.218 -5.371 -5.519 0.168 0.206 0.160 0.068 -0.053 -0.194 -0.351 -0.521 -0.701 -0.890 -1.088 -1.294 -1.508 -1.727 -1.953 -2.422 -2.519 -2.618 -2.717 -2.818 -2.920 -3.024 -3.129 -3.235 -3.343 -3.452 -3.563 -3.675 -3.788 -3.902 -4.017 -4.133 -4.249 -4.365 -4.482 -4.598 0.158 0.206 0.166 0.081 -0.034 -0.169 -0.317 -0.477 -0.646 -0.823 -1.007 -1.196 -1.391 -1.591 -1.796 -2.216 -2.302 -2.388 -2.476 -2.564 -2.653 -2.742 -2.833 -2.924 -3.016 -3.109 -3.203 -3.298 -3.393 -3.490 -3.587 -3.684 -3.782 -3.881 -3.981 -4.080 0.136 0.197 0.165 0.086 -0.022 -0.150 -0.292 -0.444 -0.603 -0.770 -0.941 -1.118 -1.299 -1.484 -1.672 -2.055 -2.133 -2.212 -2.291 -2.370 -2.450 -2.530 -2.611 -2.693 -2.774 -2.857 -2.940 -3.024 -3.108 -3.193 -3.278 -3.364 -3.450 -3.537 -3.625 -3.713 0.106 0.181 0.159 0.087 -0.016 -0.137 -0.272 -0.417 -0.569 -0.727 -0.889 -1.055 -1.224 -1.396 -1.571 -1.926 -1.998 -2.070 -2.143 -2.215 -2.288 -2.362 -2.436 -2.510 -2.584 -2.659 -2.734 -2.810 -2.886 -2.963 -3.040 -3.117 -3.195 -3.273 -3.352 -3.431 0.068 0.160 0.147 0.082 -0.014 -0.129 -0.259 -0.397 -0.542 -0.692 -0.846 -1.003 -1.162 -1.324 -1.488 -1.819 -1.886 -1.953 -2.021 -2.088 -2.156 -2.224 -2.292 -2.360 -2.429 -2.498 -2.567 -2.637 -2.707 -2.777 -2.848 -2.919 -2.990 -3.062 -3.134 -3.207 0.024 0.134 0.131 0.074 -0.016 -0.126 -0.249 -0.382 -0.520 -0.664 -0.811 -0.960 -1.111 -1.264 -1.418 -1.730 -1.792 -1.855 -1.918 -1.982 -2.045 -2.108 -2.172 -2.236 -2.300 -2.364 -2.429 -2.494 -2.559 -2.624 -2.690 -2.755 -2.822 -2.888 -2.955 -3.022 -0.024 0.105 0.112 0.062 -0.021 -0.125 -0.243 -0.370 -0.503 -0.641 -0.781 -0.924 -1.068 -1.213 -1.359 -1.654 -1.713 -1.772 -1.832 -1.891 -1.951 -2.011 -2.071 -2.131 -2.191 -2.251 -2.312 -2.373 -2.434 -2.495 -2.556 -2.618 -2.680 -2.743 -2.805 -2.868 99999.999 0.073 0.090 0.047 -0.029 -0.128 -0.240 -0.362 -0.490 -0.623 -0.757 -0.894 -1.031 -1.170 -1.309 -1.589 -1.645 -1.701 -1.757 -1.814 -1.870 -1.927 -1.984 -2.040 -2.097 -2.154 -2.212 -2.269 -2.327 -2.385 -2.443 -2.501 -2.560 -2.619 -2.678 -2.738 MgF+ MgF(+) P-T:All Charge = 1. Radius(Å) = 2.31 Alk. = 0.000 Ref: Shock07 2 1.000 10 1.000 23 -1.387 -1.352 -1.429 -1.565 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.387 -1.352 -1.429 -1.565 -1.739 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.387 -1.352 -1.429 -1.565 -1.739 -1.942 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.386 -1.352 -1.429 -1.565 -1.739 -1.942 -2.169 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.386 -1.352 -1.428 -1.564 -1.738 -1.941 -2.168 -2.419 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.385 -1.351 -1.428 -1.564 -1.738 -1.940 -2.167 -2.417 -2.691 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.384 -1.350 -1.427 -1.562 -1.736 -1.938 -2.165 -2.414 -2.688 -2.989 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.382 -1.348 -1.425 -1.561 -1.734 -1.936 -2.162 -2.411 -2.683 -2.983 -3.321 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.379 -1.346 -1.423 -1.559 -1.732 -1.933 -2.158 -2.406 -2.677 -2.974 -3.309 -3.696 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.376 -1.344 -1.421 -1.556 -1.728 -1.929 -2.153 -2.399 -2.668 -2.963 -3.293 -3.672 -4.125 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.371 -1.340 -1.417 -1.552 -1.724 -1.923 -2.146 -2.391 -2.657 -2.949 -3.273 -3.643 -4.080 -4.627 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.366 -1.336 -1.413 -1.547 -1.718 -1.917 -2.138 -2.380 -2.643 -2.931 -3.248 -3.607 -4.025 -4.539 -5.262 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.362 -1.332 -1.410 -1.544 -1.714 -1.912 -2.131 -2.372 -2.633 -2.917 -3.230 -3.580 -3.985 -4.476 -5.156 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.356 -1.328 -1.405 -1.539 -1.708 -1.904 -2.122 -2.360 -2.618 -2.898 -3.204 -3.544 -3.932 -4.392 -5.014 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.351 -1.323 -1.401 -1.534 -1.702 -1.897 -2.114 -2.350 -2.605 -2.880 -3.180 -3.510 -3.882 -4.315 -4.885 -5.393 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.346 -1.319 -1.396 -1.529 -1.697 -1.890 -2.105 -2.339 -2.591 -2.863 -3.157 -3.478 -3.835 -4.245 -4.768 -5.281 -5.491 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.341 -1.315 -1.392 -1.524 -1.691 -1.884 -2.097 -2.329 -2.578 -2.846 -3.135 -3.448 -3.792 -4.181 -4.663 -5.215 -5.391 -5.603 -5.938 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.336 -1.311 -1.388 -1.520 -1.686 -1.877 -2.089 -2.319 -2.565 -2.830 -3.114 -3.420 -3.752 -4.122 -4.568 -5.147 -5.315 -5.497 -5.709 -5.993 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.331 -1.307 -1.384 -1.515 -1.681 -1.871 -2.081 -2.309 -2.553 -2.815 -3.094 -3.393 -3.715 -4.069 -4.483 -5.082 -5.244 -5.414 -5.598 -5.809 -6.067 -6.402 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.327 -1.303 -1.380 -1.511 -1.676 -1.865 -2.073 -2.299 -2.541 -2.800 -3.075 -3.367 -3.680 -4.019 -4.407 -5.021 -5.177 -5.340 -5.512 -5.697 -5.903 -6.145 -6.435 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.322 -1.299 -1.376 -1.507 -1.671 -1.859 -2.066 -2.290 -2.530 -2.785 -3.056 -3.343 -3.648 -3.975 -4.339 -4.964 -5.116 -5.272 -5.435 -5.607 -5.791 -5.993 -6.221 -6.483 -6.783 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.318 -1.296 -1.373 -1.502 -1.666 -1.853 -2.059 -2.281 -2.519 -2.771 -3.038 -3.321 -3.618 -3.934 -4.279 -4.911 -5.058 -5.209 -5.366 -5.529 -5.700 -5.882 -6.080 -6.296 -6.536 -6.801 -7.091 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.314 -1.292 -1.369 -1.498 -1.661 -1.847 -2.052 -2.272 -2.508 -2.758 -3.021 -3.299 -3.590 -3.897 -4.226 -4.861 -5.004 -5.150 -5.301 -5.457 -5.620 -5.790 -5.970 -6.162 -6.368 -6.590 -6.830 -7.085 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.311 -1.289 -1.366 -1.494 -1.656 -1.841 -2.045 -2.264 -2.497 -2.745 -3.005 -3.279 -3.564 -3.864 -4.180 -4.814 -4.953 -5.095 -5.241 -5.392 -5.548 -5.709 -5.878 -6.054 -6.240 -6.437 -6.645 -6.864 -7.093 -7.329 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.307 -1.286 -1.362 -1.491 -1.652 -1.836 -2.038 -2.255 -2.487 -2.732 -2.989 -3.259 -3.540 -3.833 -4.139 -4.769 -4.905 -5.043 -5.185 -5.331 -5.481 -5.636 -5.796 -5.962 -6.135 -6.315 -6.503 -6.699 -6.901 -7.109 -7.321 99999.999 99999.999 99999.999 99999.999 99999.999 -1.304 -1.283 -1.359 -1.487 -1.647 -1.830 -2.031 -2.247 -2.477 -2.719 -2.974 -3.240 -3.517 -3.805 -4.103 -4.726 -4.859 -4.994 -5.133 -5.274 -5.420 -5.569 -5.722 -5.881 -6.044 -6.213 -6.387 -6.566 -6.751 -6.940 -7.131 -7.324 -7.515 99999.999 99999.999 99999.999 -1.301 -1.280 -1.356 -1.483 -1.643 -1.825 -2.025 -2.239 -2.467 -2.707 -2.960 -3.223 -3.496 -3.778 -4.071 -4.686 -4.816 -4.948 -5.083 -5.221 -5.362 -5.506 -5.654 -5.806 -5.963 -6.123 -6.287 -6.455 -6.627 -6.802 -6.979 -7.156 -7.333 -7.507 99999.999 99999.999 -1.298 -1.277 -1.353 -1.479 -1.639 -1.820 -2.019 -2.232 -2.458 -2.696 -2.945 -3.206 -3.475 -3.754 -4.042 -4.647 -4.774 -4.904 -5.035 -5.170 -5.307 -5.448 -5.591 -5.738 -5.888 -6.042 -6.198 -6.358 -6.521 -6.686 -6.852 -7.018 -7.184 -7.348 -7.508 -7.663 -1.295 -1.274 -1.350 -1.476 -1.634 -1.815 -2.012 -2.224 -2.448 -2.684 -2.932 -3.189 -3.456 -3.731 -4.014 -4.610 -4.735 -4.861 -4.990 -5.122 -5.256 -5.393 -5.532 -5.674 -5.820 -5.968 -6.118 -6.272 -6.427 -6.584 -6.742 -6.900 -7.058 -7.214 -7.366 -7.515 -1.274 -1.252 -1.323 -1.445 -1.597 -1.770 -1.957 -2.157 -2.366 -2.585 -2.812 -3.046 -3.287 -3.534 -3.786 -4.305 -4.412 -4.520 -4.629 -4.739 -4.850 -4.963 -5.077 -5.192 -5.308 -5.426 -5.545 -5.664 -5.785 -5.907 -6.029 -6.152 -6.275 -6.398 -6.521 -6.643 -1.265 -1.237 -1.304 -1.421 -1.567 -1.732 -1.912 -2.102 -2.300 -2.505 -2.716 -2.933 -3.155 -3.381 -3.610 -4.079 -4.175 -4.271 -4.367 -4.464 -4.562 -4.661 -4.760 -4.861 -4.961 -5.063 -5.165 -5.269 -5.372 -5.477 -5.582 -5.688 -5.794 -5.901 -6.008 -6.116 -1.266 -1.229 -1.290 -1.401 -1.542 -1.701 -1.874 -2.055 -2.244 -2.438 -2.637 -2.840 -3.047 -3.257 -3.469 -3.900 -3.987 -4.075 -4.162 -4.251 -4.339 -4.428 -4.518 -4.608 -4.698 -4.789 -4.881 -4.973 -5.065 -5.158 -5.252 -5.346 -5.440 -5.536 -5.631 -5.727 -1.274 -1.227 -1.281 -1.386 -1.521 -1.675 -1.841 -2.016 -2.197 -2.382 -2.571 -2.763 -2.957 -3.154 -3.352 -3.753 -3.834 -3.914 -3.996 -4.077 -4.158 -4.240 -4.322 -4.405 -4.488 -4.571 -4.654 -4.738 -4.822 -4.907 -4.991 -5.077 -5.163 -5.249 -5.336 -5.423 -1.289 -1.228 -1.275 -1.375 -1.504 -1.653 -1.813 -1.982 -2.156 -2.333 -2.514 -2.696 -2.881 -3.066 -3.253 -3.629 -3.705 -3.780 -3.856 -3.932 -4.008 -4.084 -4.160 -4.237 -4.313 -4.390 -4.467 -4.545 -4.623 -4.701 -4.779 -4.858 -4.937 -5.016 -5.096 -5.176 -1.308 -1.234 -1.273 -1.366 -1.491 -1.634 -1.789 -1.952 -2.120 -2.291 -2.465 -2.639 -2.815 -2.991 -3.168 -3.523 -3.594 -3.665 -3.737 -3.808 -3.879 -3.951 -4.022 -4.094 -4.166 -4.238 -4.310 -4.382 -4.455 -4.528 -4.601 -4.674 -4.748 -4.822 -4.896 -4.971 -1.332 -1.241 -1.273 -1.361 -1.480 -1.618 -1.768 -1.926 -2.089 -2.254 -2.421 -2.589 -2.757 -2.926 -3.094 -3.431 -3.499 -3.566 -3.634 -3.701 -3.769 -3.836 -3.904 -3.972 -4.039 -4.107 -4.175 -4.244 -4.312 -4.381 -4.449 -4.518 -4.588 -4.657 -4.727 -4.797 99999.999 -1.252 -1.275 -1.357 -1.471 -1.605 -1.750 -1.904 -2.061 -2.222 -2.383 -2.545 -2.707 -2.868 -3.029 -3.351 -3.415 -3.480 -3.544 -3.608 -3.672 -3.737 -3.801 -3.865 -3.929 -3.994 -4.059 -4.123 -4.188 -4.253 -4.318 -4.384 -4.450 -4.515 -4.582 -4.648 MgOH+ MgOH(+) P-T:All Charge = 1. Radius(Å) = 2.31 Alk. = 1.000 Ref: Shock07 3 -1.000 1 1.000 10 1.000 2 12.674 11.682 10.816 10.061 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.674 11.682 10.816 10.061 9.399 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.674 11.683 10.816 10.061 9.399 8.813 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.674 11.683 10.816 10.061 9.399 8.814 8.291 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.675 11.683 10.817 10.062 9.400 8.814 8.291 7.820 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.675 11.684 10.817 10.062 9.400 8.815 8.292 7.821 7.392 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.676 11.685 10.818 10.063 9.401 8.816 8.293 7.822 7.393 6.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.677 11.686 10.820 10.065 9.403 8.817 8.294 7.823 7.395 7.001 6.634 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.679 11.688 10.822 10.067 9.405 8.819 8.296 7.826 7.398 7.004 6.638 6.291 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.681 11.691 10.824 10.069 9.407 8.822 8.299 7.828 7.401 7.008 6.642 6.297 5.967 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.684 11.694 10.827 10.072 9.410 8.825 8.303 7.832 7.405 7.013 6.648 6.304 5.976 5.665 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.688 11.698 10.832 10.077 9.414 8.829 8.307 7.837 7.410 7.018 6.655 6.314 5.988 5.676 5.400 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.690 11.701 10.835 10.080 9.418 8.832 8.310 7.840 7.414 7.023 6.660 6.321 5.997 5.687 5.384 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.694 11.705 10.839 10.084 9.422 8.837 8.315 7.845 7.419 7.029 6.668 6.330 6.010 5.703 5.392 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.698 11.709 10.843 10.088 9.426 8.841 8.319 7.850 7.424 7.035 6.675 6.339 6.023 5.720 5.412 6.087 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.701 11.713 10.847 10.092 9.430 8.845 8.324 7.855 7.429 7.041 6.682 6.348 6.035 5.736 5.435 5.463 5.679 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.704 11.717 10.851 10.096 9.434 8.849 8.328 7.859 7.434 7.046 6.688 6.356 6.046 5.751 5.459 5.310 5.354 5.472 5.656 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.708 11.721 10.855 10.100 9.438 8.853 8.332 7.864 7.439 7.051 6.695 6.364 6.056 5.766 5.481 5.243 5.232 5.256 5.323 5.429 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.711 11.724 10.859 10.104 9.442 8.857 8.336 7.868 7.444 7.056 6.701 6.371 6.066 5.779 5.502 5.207 5.170 5.154 5.164 5.201 5.263 5.331 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.714 11.728 10.863 10.108 9.446 8.861 8.340 7.872 7.448 7.061 6.706 6.378 6.074 5.791 5.521 5.185 5.135 5.098 5.078 5.076 5.094 5.128 5.169 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.716 11.731 10.866 10.111 9.449 8.865 8.344 7.876 7.452 7.066 6.712 6.385 6.083 5.802 5.537 5.172 5.113 5.064 5.027 5.002 4.992 4.996 5.012 5.034 5.056 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.719 11.735 10.870 10.115 9.453 8.868 8.347 7.880 7.457 7.071 6.717 6.391 6.090 5.812 5.551 5.164 5.100 5.043 4.994 4.956 4.928 4.912 4.906 4.909 4.918 4.929 4.937 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.722 11.738 10.873 10.118 9.456 8.872 8.351 7.884 7.461 7.075 6.722 6.397 6.097 5.820 5.563 5.160 5.091 5.029 4.973 4.925 4.886 4.855 4.834 4.821 4.816 4.815 4.817 4.819 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.725 11.741 10.876 10.122 9.460 8.875 8.354 7.887 7.465 7.080 6.727 6.403 6.104 5.828 5.574 5.157 5.086 5.019 4.959 4.905 4.857 4.817 4.784 4.759 4.741 4.729 4.721 4.717 4.714 4.712 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.727 11.744 10.880 10.125 9.463 8.878 8.358 7.891 7.468 7.084 6.732 6.408 6.110 5.835 5.582 5.157 5.083 5.014 4.949 4.890 4.837 4.790 4.749 4.714 4.686 4.664 4.647 4.635 4.626 4.619 4.614 99999.999 99999.999 99999.999 99999.999 99999.999 12.729 11.747 10.883 10.128 9.466 8.881 8.361 7.894 7.472 7.088 6.736 6.413 6.115 5.841 5.589 5.157 5.082 5.010 4.943 4.881 4.823 4.771 4.724 4.682 4.646 4.616 4.591 4.571 4.554 4.541 4.532 4.524 4.520 99999.999 99999.999 99999.999 12.732 11.750 10.886 10.131 9.469 8.884 8.364 7.898 7.476 7.092 6.740 6.417 6.120 5.846 5.595 5.159 5.082 5.009 4.940 4.874 4.814 4.757 4.706 4.659 4.617 4.580 4.548 4.520 4.497 4.478 4.463 4.450 4.441 4.434 99999.999 99999.999 12.734 11.753 10.889 10.134 9.472 8.887 8.367 7.901 7.479 7.096 6.744 6.422 6.125 5.851 5.600 5.161 5.083 5.008 4.938 4.870 4.807 4.748 4.692 4.642 4.595 4.553 4.515 4.482 4.453 4.427 4.406 4.388 4.374 4.362 4.354 4.349 12.736 11.756 10.892 10.137 9.475 8.890 8.370 7.904 7.483 7.099 6.749 6.426 6.129 5.856 5.605 5.163 5.084 5.009 4.937 4.868 4.803 4.741 4.683 4.629 4.579 4.532 4.490 4.452 4.417 4.387 4.360 4.337 4.317 4.301 4.288 4.278 12.753 11.779 10.917 10.162 9.501 8.916 8.397 7.932 7.512 7.131 6.783 6.464 6.170 5.898 5.647 5.199 5.117 5.038 4.961 4.886 4.813 4.743 4.674 4.608 4.544 4.481 4.421 4.363 4.307 4.252 4.200 4.149 4.101 4.054 4.010 3.967 12.765 11.797 10.937 10.183 9.521 8.937 8.418 7.954 7.536 7.156 6.811 6.494 6.202 5.933 5.683 5.236 5.154 5.075 4.997 4.921 4.848 4.776 4.706 4.638 4.571 4.507 4.443 4.381 4.321 4.262 4.204 4.148 4.093 4.039 3.987 3.935 12.771 11.810 10.952 10.199 9.537 8.954 8.435 7.971 7.554 7.176 6.832 6.517 6.228 5.961 5.713 5.269 5.188 5.109 5.031 4.956 4.883 4.811 4.741 4.673 4.606 4.541 4.477 4.415 4.354 4.294 4.236 4.179 4.122 4.067 4.013 3.960 12.774 11.820 10.964 10.212 9.551 8.967 8.449 7.985 7.569 7.192 6.850 6.536 6.249 5.983 5.738 5.297 5.217 5.138 5.061 4.986 4.914 4.842 4.773 4.705 4.639 4.574 4.511 4.449 4.389 4.329 4.271 4.214 4.157 4.102 4.048 3.995 12.774 11.828 10.974 10.223 9.562 8.978 8.460 7.997 7.581 7.205 6.864 6.552 6.266 6.002 5.758 5.321 5.241 5.163 5.087 5.013 4.940 4.870 4.801 4.734 4.668 4.604 4.541 4.480 4.420 4.361 4.303 4.247 4.191 4.136 4.083 4.030 12.772 11.833 10.982 10.231 9.571 8.987 8.469 8.007 7.591 7.216 6.875 6.565 6.280 6.018 5.775 5.341 5.262 5.184 5.109 5.035 4.963 4.894 4.825 4.759 4.694 4.630 4.568 4.507 4.448 4.389 4.332 4.276 4.221 4.167 4.114 4.062 12.769 11.837 10.988 10.238 9.578 8.995 8.477 8.015 7.600 7.225 6.885 6.575 6.291 6.030 5.789 5.358 5.279 5.202 5.127 5.054 4.983 4.914 4.846 4.780 4.716 4.653 4.591 4.531 4.472 4.414 4.358 4.302 4.248 4.194 4.142 4.090 99999.999 11.840 10.993 10.244 9.584 9.002 8.484 8.022 7.607 7.233 6.893 6.584 6.301 6.041 5.801 5.373 5.294 5.218 5.143 5.071 5.000 4.931 4.864 4.799 4.735 4.672 4.611 4.551 4.493 4.436 4.380 4.325 4.271 4.218 4.166 4.115 Mn+3 Mn(+3) P-T:All Charge = 3. Radius(Å) = 3.46 Alk. = 0.000 Ref: Shock07 5 1.125 1 0.125 4 1.000 14 -0.125 6 -0.500 2 22.295 21.297 20.465 19.761 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.295 21.297 20.465 19.761 19.157 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.294 21.297 20.465 19.760 19.157 18.638 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.294 21.296 20.464 19.760 19.157 18.637 18.189 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.293 21.295 20.463 19.759 19.156 18.636 18.188 17.800 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.291 21.294 20.462 19.757 19.154 18.635 18.186 17.798 17.463 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.289 21.291 20.459 19.754 19.151 18.632 18.184 17.796 17.460 17.170 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.285 21.288 20.456 19.751 19.148 18.629 18.180 17.792 17.456 17.166 16.918 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.281 21.283 20.451 19.746 19.143 18.624 18.175 17.787 17.450 17.159 16.912 16.702 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.274 21.276 20.444 19.740 19.137 18.617 18.168 17.779 17.442 17.151 16.902 16.692 16.509 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.266 21.268 20.436 19.731 19.128 18.609 18.160 17.770 17.433 17.141 16.891 16.678 16.495 16.301 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.256 21.257 20.425 19.721 19.118 18.598 18.149 17.759 17.421 17.127 16.875 16.661 16.477 16.300 15.983 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.248 21.249 20.417 19.712 19.109 18.590 18.140 17.750 17.411 17.117 16.864 16.647 16.461 16.291 16.086 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.237 21.237 20.405 19.701 19.098 18.578 18.128 17.737 17.398 17.103 16.848 16.628 16.438 16.270 16.121 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.226 21.225 20.393 19.689 19.086 18.566 18.116 17.725 17.385 17.089 16.832 16.609 16.416 16.245 16.110 11.838 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.215 21.214 20.382 19.678 19.075 18.555 18.104 17.713 17.372 17.075 16.816 16.591 16.393 16.218 16.083 14.160 12.982 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.204 21.202 20.370 19.666 19.064 18.544 18.093 17.701 17.359 17.062 16.801 16.573 16.372 16.192 16.049 14.717 14.185 13.372 12.229 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.193 21.191 20.359 19.655 19.053 18.533 18.082 17.689 17.347 17.048 16.787 16.556 16.351 16.166 16.013 14.971 14.640 14.185 13.562 12.754 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.183 21.180 20.348 19.644 19.042 18.522 18.070 17.678 17.335 17.035 16.772 16.540 16.331 16.141 15.978 15.117 14.877 14.570 14.174 13.667 13.047 12.348 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.173 21.169 20.337 19.634 19.031 18.511 18.059 17.666 17.323 17.023 16.759 16.524 16.313 16.118 15.945 15.210 15.020 14.790 14.506 14.156 13.729 13.228 12.670 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.162 21.158 20.326 19.623 19.020 18.500 18.049 17.655 17.311 17.010 16.745 16.509 16.296 16.098 15.916 15.273 15.115 14.930 14.710 14.448 14.134 13.766 13.346 12.884 12.401 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.152 21.147 20.316 19.612 19.010 18.490 18.038 17.644 17.300 16.998 16.732 16.495 16.279 16.078 15.890 15.317 15.180 15.024 14.845 14.636 14.393 14.111 13.787 13.426 13.033 12.622 12.203 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.142 21.137 20.305 19.602 18.999 18.479 18.027 17.633 17.288 16.986 16.719 16.481 16.264 16.061 15.868 15.347 15.226 15.091 14.938 14.765 14.568 14.342 14.086 13.798 13.481 13.140 12.782 12.415 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.133 21.126 20.294 19.591 18.989 18.469 18.017 17.622 17.277 16.974 16.707 16.468 16.250 16.046 15.849 15.369 15.259 15.139 15.006 14.858 14.691 14.504 14.294 14.060 13.801 13.519 13.218 12.902 12.576 12.244 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.123 21.116 20.284 19.581 18.979 18.459 18.007 17.612 17.266 16.963 16.695 16.455 16.236 16.032 15.834 15.385 15.283 15.174 15.055 14.925 14.781 14.622 14.445 14.249 14.034 13.798 13.545 13.275 12.993 12.700 12.401 99999.999 99999.999 99999.999 99999.999 99999.999 22.113 21.106 20.274 19.571 18.969 18.449 17.996 17.601 17.255 16.951 16.683 16.442 16.223 16.019 15.821 15.395 15.300 15.200 15.092 14.975 14.848 14.710 14.557 14.390 14.207 14.007 13.792 13.562 13.318 13.063 12.798 12.526 12.248 99999.999 99999.999 99999.999 22.104 21.095 20.263 19.561 18.959 18.439 17.986 17.591 17.245 16.940 16.671 16.430 16.211 16.007 15.810 15.402 15.312 15.219 15.119 15.013 14.899 14.776 14.642 14.496 14.338 14.166 13.981 13.783 13.572 13.350 13.117 12.876 12.627 12.372 99999.999 99999.999 22.095 21.085 20.253 19.551 18.949 18.429 17.976 17.581 17.234 16.929 16.660 16.419 16.200 15.996 15.801 15.405 15.320 15.232 15.140 15.042 14.938 14.826 14.707 14.578 14.439 14.289 14.128 13.956 13.772 13.578 13.373 13.160 12.939 12.711 12.476 12.235 22.085 21.075 20.243 19.541 18.939 18.419 17.967 17.571 17.224 16.918 16.648 16.407 16.188 15.985 15.792 15.406 15.325 15.242 15.154 15.063 14.967 14.865 14.757 14.641 14.517 14.385 14.243 14.091 13.930 13.759 13.580 13.391 13.195 12.991 12.780 12.563 21.998 20.981 20.148 19.447 18.846 18.327 17.874 17.476 17.127 16.818 16.544 16.299 16.079 15.879 15.694 15.356 15.291 15.227 15.164 15.101 15.038 14.975 14.911 14.848 14.783 14.718 14.652 14.584 14.516 14.445 14.374 14.300 14.225 14.147 14.068 13.986 21.920 20.893 20.060 19.359 18.760 18.242 17.789 17.391 17.039 16.728 16.451 16.203 15.980 15.779 15.595 15.268 15.207 15.148 15.091 15.034 14.979 14.925 14.872 14.820 14.768 14.718 14.668 14.618 14.570 14.521 14.474 14.426 14.379 14.333 14.286 14.240 21.848 20.812 19.977 19.278 18.680 18.162 17.710 17.312 16.960 16.646 16.367 16.116 15.891 15.687 15.502 15.176 15.116 15.059 15.003 14.948 14.896 14.844 14.794 14.745 14.698 14.651 14.606 14.562 14.519 14.478 14.437 14.397 14.359 14.321 14.285 14.249 21.781 20.736 19.899 19.201 18.604 18.088 17.636 17.239 16.886 16.571 16.290 16.037 15.809 15.603 15.416 15.088 15.028 14.971 14.915 14.861 14.808 14.758 14.708 14.660 14.614 14.569 14.525 14.483 14.442 14.402 14.364 14.326 14.290 14.256 14.222 14.189 21.718 20.663 19.825 19.127 18.532 18.017 17.566 17.169 16.816 16.501 16.219 15.964 15.734 15.526 15.337 15.005 14.945 14.887 14.831 14.777 14.724 14.673 14.624 14.576 14.529 14.485 14.441 14.399 14.358 14.319 14.281 14.244 14.209 14.174 14.141 14.110 21.658 20.593 19.754 19.057 18.463 17.949 17.500 17.103 16.750 16.435 16.152 15.896 15.665 15.455 15.264 14.928 14.868 14.809 14.752 14.698 14.645 14.593 14.543 14.495 14.448 14.403 14.359 14.317 14.276 14.236 14.198 14.161 14.125 14.091 14.058 14.026 21.601 20.526 19.685 18.989 18.396 17.884 17.435 17.040 16.688 16.373 16.089 15.833 15.600 15.388 15.195 14.857 14.795 14.736 14.679 14.624 14.570 14.518 14.468 14.419 14.371 14.326 14.281 14.239 14.197 14.157 14.118 14.081 14.045 14.010 13.976 13.944 99999.999 20.461 19.619 18.923 18.331 17.820 17.373 16.979 16.627 16.313 16.029 15.772 15.539 15.326 15.132 14.790 14.728 14.668 14.610 14.554 14.500 14.448 14.397 14.347 14.299 14.253 14.208 14.165 14.123 14.082 14.043 14.005 13.968 13.933 13.899 13.866 Mn+3 Mn(+3) P-T:All Charge = 3. Radius(Å) = 3.46 Alk. = 0.000 Ref: Shock07 4 1.000 1 0.250 31 1.000 14 -0.500 2 3.282 4.008 4.661 5.246 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.282 4.008 4.661 5.246 5.776 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.282 4.007 4.660 5.246 5.776 6.261 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.281 4.006 4.659 5.245 5.775 6.260 6.709 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.279 4.005 4.657 5.243 5.773 6.258 6.707 7.128 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.277 4.002 4.655 5.241 5.771 6.256 6.705 7.125 7.524 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.273 3.998 4.651 5.237 5.767 6.252 6.701 7.121 7.520 7.902 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.267 3.992 4.645 5.231 5.762 6.247 6.695 7.116 7.514 7.895 8.269 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.259 3.985 4.638 5.224 5.754 6.239 6.688 7.108 7.505 7.887 8.259 8.628 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.249 3.974 4.628 5.214 5.745 6.229 6.678 7.098 7.494 7.875 8.245 8.613 8.977 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.235 3.961 4.614 5.201 5.732 6.217 6.665 7.084 7.480 7.859 8.228 8.592 8.954 9.290 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.218 3.943 4.597 5.184 5.715 6.200 6.648 7.067 7.462 7.840 8.206 8.566 8.924 9.271 9.499 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.205 3.930 4.584 5.172 5.703 6.188 6.636 7.054 7.448 7.825 8.189 8.546 8.900 9.248 9.568 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.186 3.911 4.565 5.153 5.685 6.170 6.617 7.035 7.429 7.804 8.165 8.518 8.866 9.211 9.570 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.167 3.892 4.547 5.135 5.667 6.152 6.600 7.017 7.410 7.783 8.142 8.491 8.833 9.171 9.534 6.503 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.149 3.873 4.529 5.117 5.649 6.135 6.582 6.999 7.391 7.763 8.120 8.465 8.801 9.131 9.485 8.558 7.669 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.131 3.855 4.511 5.100 5.632 6.117 6.565 6.981 7.372 7.743 8.098 8.440 8.770 9.092 9.432 9.036 8.721 8.156 7.308 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.112 3.836 4.493 5.082 5.615 6.100 6.547 6.963 7.354 7.724 8.077 8.415 8.740 9.054 9.379 9.246 9.107 8.858 8.459 7.902 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.094 3.818 4.475 5.065 5.598 6.084 6.530 6.946 7.336 7.705 8.056 8.391 8.712 9.019 9.329 9.359 9.301 9.182 8.982 8.683 8.287 7.828 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.077 3.800 4.457 5.048 5.581 6.067 6.514 6.929 7.318 7.686 8.036 8.369 8.685 8.986 9.283 9.427 9.412 9.360 9.258 9.095 8.865 8.569 8.227 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.059 3.782 4.440 5.031 5.565 6.050 6.497 6.912 7.301 7.668 8.016 8.347 8.660 8.956 9.242 9.469 9.481 9.468 9.421 9.335 9.202 9.021 8.792 8.530 8.249 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.041 3.764 4.422 5.014 5.548 6.034 6.481 6.895 7.284 7.650 7.997 8.326 8.636 8.928 9.205 9.494 9.525 9.536 9.525 9.485 9.413 9.304 9.159 8.979 8.772 8.548 8.318 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.024 3.747 4.405 4.997 5.532 6.018 6.465 6.879 7.267 7.632 7.978 8.305 8.614 8.902 9.172 9.509 9.553 9.581 9.593 9.583 9.550 9.490 9.402 9.284 9.140 8.974 8.792 8.601 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.007 3.730 4.388 4.981 5.516 6.002 6.449 6.863 7.250 7.615 7.960 8.286 8.593 8.879 9.144 9.517 9.570 9.611 9.638 9.650 9.644 9.617 9.568 9.495 9.400 9.283 9.147 8.998 8.838 8.671 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.990 3.712 4.371 4.964 5.500 5.986 6.433 6.847 7.233 7.598 7.942 8.267 8.572 8.857 9.119 9.519 9.579 9.629 9.669 9.696 9.708 9.705 9.684 9.644 9.586 9.508 9.412 9.301 9.176 9.041 8.897 99999.999 99999.999 99999.999 99999.999 99999.999 2.973 3.695 4.355 4.948 5.484 5.971 6.417 6.831 7.217 7.581 7.924 8.248 8.553 8.837 9.098 9.517 9.582 9.640 9.688 9.727 9.753 9.767 9.767 9.752 9.720 9.673 9.609 9.531 9.439 9.334 9.219 9.095 8.962 99999.999 99999.999 99999.999 2.956 3.678 4.338 4.932 5.468 5.955 6.402 6.815 7.201 7.564 7.907 8.230 8.534 8.818 9.079 9.512 9.582 9.645 9.701 9.747 9.785 9.811 9.827 9.830 9.819 9.795 9.757 9.706 9.641 9.564 9.476 9.378 9.270 9.154 99999.999 99999.999 2.939 3.661 4.322 4.916 5.452 5.940 6.386 6.800 7.185 7.548 7.890 8.213 8.517 8.800 9.062 9.505 9.579 9.646 9.707 9.760 9.806 9.843 9.870 9.887 9.893 9.887 9.869 9.840 9.798 9.745 9.681 9.606 9.522 9.429 9.327 9.216 2.923 3.644 4.305 4.900 5.437 5.924 6.371 6.784 7.170 7.532 7.873 8.195 8.499 8.783 9.045 9.496 9.573 9.644 9.709 9.768 9.820 9.864 9.901 9.929 9.947 9.956 9.954 9.942 9.920 9.886 9.843 9.790 9.727 9.655 9.574 9.485 2.764 3.483 4.148 4.748 5.288 5.779 6.227 6.639 7.022 7.380 7.717 8.034 8.334 8.617 8.883 9.365 9.453 9.539 9.622 9.702 9.780 9.855 9.927 9.996 10.063 10.126 10.187 10.244 10.298 10.349 10.397 10.441 10.481 10.518 10.551 10.580 2.615 3.332 4.000 4.604 5.149 5.643 6.093 6.506 6.888 7.244 7.577 7.891 8.187 8.466 8.730 9.215 9.306 9.394 9.481 9.565 9.648 9.729 9.808 9.885 9.961 10.035 10.107 10.178 10.247 10.315 10.381 10.445 10.508 10.570 10.630 10.689 2.473 3.187 3.860 4.469 5.018 5.515 5.967 6.382 6.764 7.118 7.449 7.760 8.053 8.329 8.591 9.072 9.163 9.251 9.338 9.423 9.507 9.589 9.669 9.748 9.826 9.902 9.977 10.051 10.123 10.195 10.266 10.335 10.404 10.472 10.539 10.605 2.338 3.049 3.725 4.339 4.892 5.393 5.848 6.265 6.648 7.002 7.331 7.640 7.930 8.204 8.462 8.939 9.029 9.117 9.203 9.288 9.371 9.452 9.532 9.611 9.689 9.765 9.840 9.914 9.988 10.060 10.131 10.202 10.271 10.340 10.409 10.476 2.207 2.916 3.595 4.214 4.772 5.276 5.735 6.153 6.537 6.892 7.221 7.528 7.816 8.087 8.344 8.816 8.905 8.992 9.077 9.161 9.243 9.324 9.403 9.481 9.558 9.634 9.709 9.782 9.855 9.927 9.997 10.067 10.137 10.205 10.273 10.341 2.081 2.787 3.470 4.093 4.655 5.164 5.625 6.046 6.432 6.787 7.117 7.423 7.710 7.979 8.233 8.701 8.789 8.875 8.960 9.043 9.124 9.204 9.283 9.360 9.436 9.511 9.585 9.657 9.729 9.800 9.870 9.939 10.008 10.076 10.143 10.209 1.957 2.661 3.348 3.975 4.542 5.055 5.519 5.943 6.331 6.687 7.017 7.324 7.610 7.878 8.130 8.594 8.681 8.767 8.850 8.933 9.013 9.092 9.170 9.247 9.322 9.396 9.469 9.541 9.612 9.682 9.751 9.819 9.887 9.954 10.020 10.085 99999.999 2.538 3.228 3.861 4.432 4.949 5.417 5.843 6.233 6.591 6.922 7.229 7.514 7.782 8.033 8.494 8.580 8.665 8.748 8.829 8.909 8.988 9.065 9.141 9.215 9.288 9.361 9.432 9.502 9.571 9.639 9.707 9.774 9.840 9.905 9.970 MnF+ MnF(1) P-T:All Charge = 1. Radius(Å) = 2.31 Alk. = 0.000 Ref: Shock07 2 1.000 23 1.000 14 -0.900 -0.880 -0.953 -1.076 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.900 -0.880 -0.953 -1.076 -1.234 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.900 -0.880 -0.953 -1.076 -1.234 -1.418 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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-3.383 -3.778 -4.273 -4.404 -4.534 -4.665 -4.807 -4.979 -5.213 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.839 -0.827 -0.898 -1.015 -1.163 -1.333 -1.522 -1.728 -1.950 -2.189 -2.445 -2.719 -3.013 -3.333 -3.700 -4.225 -4.357 -4.489 -4.623 -4.761 -4.909 -5.081 -5.291 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.835 -0.823 -0.894 -1.011 -1.157 -1.326 -1.514 -1.718 -1.938 -2.174 -2.426 -2.694 -2.980 -3.287 -3.630 -4.178 -4.308 -4.440 -4.574 -4.711 -4.853 -5.004 -5.173 -5.368 -5.597 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.831 -0.819 -0.890 -1.006 -1.152 -1.320 -1.506 -1.708 -1.926 -2.159 -2.407 -2.670 -2.949 -3.245 -3.569 -4.131 -4.260 -4.391 -4.523 -4.659 -4.797 -4.941 -5.093 -5.259 -5.442 -5.646 -5.872 99999.999 99999.999 99999.999 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-4.327 -4.453 -4.581 -4.711 -4.844 -4.979 -5.116 -5.256 -5.400 -5.546 -5.695 -5.846 -5.998 -6.149 -6.298 99999.999 99999.999 99999.999 -0.814 -0.802 -0.871 -0.985 -1.127 -1.290 -1.469 -1.663 -1.871 -2.092 -2.324 -2.568 -2.822 -3.085 -3.356 -3.922 -4.040 -4.160 -4.282 -4.405 -4.531 -4.659 -4.788 -4.920 -5.053 -5.189 -5.327 -5.467 -5.608 -5.750 -5.893 -6.034 -6.173 -6.309 99999.999 99999.999 -0.811 -0.799 -0.868 -0.981 -1.122 -1.284 -1.462 -1.655 -1.861 -2.079 -2.309 -2.550 -2.801 -3.060 -3.327 -3.885 -4.001 -4.119 -4.238 -4.360 -4.483 -4.608 -4.735 -4.863 -4.994 -5.126 -5.260 -5.394 -5.530 -5.667 -5.803 -5.938 -6.071 -6.200 -6.324 -6.443 -0.809 -0.796 -0.865 -0.977 -1.118 -1.279 -1.456 -1.647 -1.851 -2.067 -2.295 -2.533 -2.781 -3.036 -3.299 -3.849 -3.963 -4.079 -4.196 -4.315 -4.436 -4.559 -4.683 -4.809 -4.937 -5.066 -5.196 -5.327 -5.459 -5.591 -5.723 -5.853 -5.982 -6.107 -6.228 -6.344 -0.790 -0.773 -0.836 -0.943 -1.077 -1.230 -1.396 -1.575 -1.764 -1.962 -2.169 -2.384 -2.606 -2.833 -3.066 -3.547 -3.646 -3.745 -3.846 -3.947 -4.050 -4.154 -4.258 -4.364 -4.471 -4.579 -4.687 -4.797 -4.907 -5.018 -5.129 -5.240 -5.351 -5.462 -5.572 -5.681 -0.786 -0.759 -0.816 -0.917 -1.044 -1.189 -1.348 -1.516 -1.693 -1.877 -2.068 -2.265 -2.468 -2.675 -2.885 -3.317 -3.405 -3.494 -3.583 -3.672 -3.763 -3.854 -3.946 -4.038 -4.131 -4.225 -4.320 -4.415 -4.511 -4.608 -4.705 -4.803 -4.902 -5.000 -5.100 -5.199 -0.792 -0.753 -0.802 -0.896 -1.018 -1.156 -1.307 -1.467 -1.634 -1.807 -1.985 -2.168 -2.355 -2.546 -2.739 -3.133 -3.213 -3.293 -3.374 -3.455 -3.537 -3.619 -3.701 -3.784 -3.867 -3.951 -4.036 -4.121 -4.206 -4.292 -4.379 -4.466 -4.554 -4.642 -4.731 -4.821 -0.807 -0.753 -0.794 -0.881 -0.996 -1.129 -1.273 -1.425 -1.584 -1.748 -1.916 -2.087 -2.261 -2.438 -2.618 -2.981 -3.055 -3.129 -3.203 -3.277 -3.351 -3.426 -3.502 -3.577 -3.653 -3.729 -3.806 -3.883 -3.961 -4.039 -4.117 -4.196 -4.276 -4.356 -4.436 -4.517 -0.828 -0.757 -0.789 -0.870 -0.979 -1.106 -1.244 -1.390 -1.542 -1.697 -1.856 -2.018 -2.182 -2.347 -2.515 -2.853 -2.922 -2.990 -3.059 -3.127 -3.196 -3.265 -3.335 -3.405 -3.474 -3.545 -3.615 -3.686 -3.757 -3.829 -3.901 -3.973 -4.046 -4.119 -4.193 -4.267 -0.855 -0.766 -0.789 -0.862 -0.965 -1.086 -1.219 -1.359 -1.505 -1.653 -1.805 -1.958 -2.113 -2.269 -2.426 -2.744 -2.807 -2.871 -2.935 -3.000 -3.064 -3.128 -3.193 -3.258 -3.323 -3.388 -3.454 -3.520 -3.586 -3.652 -3.719 -3.786 -3.853 -3.921 -3.989 -4.058 -0.886 -0.778 -0.791 -0.858 -0.955 -1.070 -1.198 -1.333 -1.472 -1.615 -1.760 -1.906 -2.053 -2.201 -2.350 -2.649 -2.709 -2.769 -2.829 -2.889 -2.950 -3.010 -3.071 -3.131 -3.192 -3.254 -3.315 -3.377 -3.438 -3.501 -3.563 -3.626 -3.689 -3.752 -3.816 -3.880 99999.999 -0.792 -0.796 -0.856 -0.947 -1.057 -1.179 -1.309 -1.444 -1.581 -1.720 -1.860 -2.001 -2.142 -2.283 -2.565 -2.622 -2.679 -2.736 -2.793 -2.850 -2.907 -2.964 -3.021 -3.079 -3.137 -3.194 -3.252 -3.311 -3.369 -3.428 -3.487 -3.547 -3.606 -3.666 -3.727 MnO,aq MnO(+0) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 2.000 Ref: Shock07 3 -2.000 1 1.000 14 1.000 2 24.196 22.201 20.552 19.169 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 24.196 22.201 20.552 19.169 17.993 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 24.196 22.201 20.552 19.169 17.993 16.980 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 24.195 22.200 20.551 19.168 17.992 16.979 16.097 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 24.194 22.199 20.551 19.168 17.992 16.979 16.096 15.318 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 24.192 22.198 20.549 19.166 17.991 16.978 16.096 15.317 14.623 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 24.190 22.195 20.547 19.164 17.989 16.977 16.095 15.317 14.623 13.995 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 24.186 22.192 20.544 19.162 17.987 16.975 16.093 15.316 14.622 13.995 13.418 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 24.181 22.187 20.540 19.158 17.983 16.972 16.091 15.315 14.622 13.996 13.420 12.878 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 24.174 22.181 20.534 19.153 17.979 16.969 16.089 15.313 14.622 13.997 13.423 12.885 12.371 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 24.164 22.172 20.527 19.146 17.973 16.964 16.085 15.311 14.621 13.998 13.427 12.893 12.384 11.901 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 24.153 22.162 20.517 19.138 17.966 16.958 16.080 15.307 14.620 14.000 13.432 12.903 12.401 11.918 11.500 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 24.143 22.153 20.509 19.131 17.960 16.953 16.076 15.305 14.618 14.000 13.435 12.911 12.414 11.935 11.464 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 24.130 22.141 20.499 19.122 17.952 16.946 16.071 15.301 14.617 14.001 13.440 12.920 12.432 11.962 11.476 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 24.117 22.129 20.488 19.112 17.943 16.939 16.065 15.297 14.615 14.001 13.444 12.930 12.448 11.989 11.511 13.174 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 24.103 22.117 20.477 19.102 17.935 16.932 16.059 15.293 14.612 14.001 13.447 12.938 12.464 12.014 11.553 11.893 12.388 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 24.090 22.105 20.466 19.093 17.926 16.924 16.054 15.289 14.610 14.001 13.450 12.945 12.478 12.039 11.595 11.580 11.723 12.016 12.447 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 24.077 22.093 20.455 19.083 17.918 16.917 16.048 15.284 14.607 14.000 13.452 12.951 12.490 12.060 11.635 11.440 11.472 11.574 11.764 12.032 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 24.063 22.081 20.444 19.073 17.909 16.910 16.042 15.280 14.604 14.000 13.454 12.957 12.502 12.080 11.671 11.363 11.344 11.365 11.437 11.566 11.743 11.935 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 24.050 22.068 20.433 19.063 17.901 16.902 16.035 15.275 14.601 13.999 13.455 12.962 12.511 12.097 11.703 11.316 11.269 11.249 11.260 11.310 11.398 11.519 11.653 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 24.036 22.056 20.422 19.053 17.892 16.895 16.029 15.270 14.598 13.997 13.456 12.966 12.520 12.112 11.730 11.285 11.222 11.177 11.154 11.158 11.190 11.251 11.334 11.429 11.523 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 24.023 22.044 20.411 19.043 17.883 16.887 16.023 15.265 14.595 13.996 13.457 12.969 12.527 12.124 11.752 11.265 11.190 11.130 11.086 11.061 11.058 11.077 11.117 11.175 11.243 11.314 11.380 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 24.009 22.032 20.400 19.034 17.874 16.879 16.017 15.260 14.591 13.994 13.457 12.972 12.533 12.134 11.771 11.251 11.168 11.098 11.040 10.997 10.970 10.961 10.970 10.995 11.034 11.083 11.136 11.190 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.996 22.020 20.389 19.024 17.865 16.872 16.010 15.255 14.587 13.992 13.457 12.974 12.537 12.143 11.785 11.241 11.154 11.075 11.008 10.952 10.910 10.881 10.867 10.868 10.882 10.907 10.942 10.982 11.026 11.071 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 23.982 22.007 20.378 19.014 17.857 16.864 16.003 15.250 14.584 13.990 13.456 12.975 12.541 12.149 11.796 11.235 11.143 11.060 10.985 10.921 10.867 10.824 10.794 10.776 10.770 10.776 10.792 10.816 10.846 10.882 10.921 99999.999 99999.999 99999.999 99999.999 99999.999 23.969 21.995 20.367 19.004 17.848 16.856 15.997 15.245 14.580 13.987 13.455 12.976 12.544 12.154 11.803 11.231 11.136 11.049 10.969 10.898 10.836 10.784 10.741 10.709 10.688 10.678 10.677 10.685 10.701 10.724 10.753 10.786 10.825 99999.999 99999.999 99999.999 23.955 21.983 20.356 18.994 17.839 16.848 15.990 15.239 14.576 13.985 13.454 12.977 12.546 12.158 11.809 11.229 11.132 11.041 10.958 10.882 10.814 10.754 10.702 10.660 10.627 10.604 10.589 10.584 10.586 10.596 10.613 10.636 10.665 10.700 99999.999 99999.999 23.942 21.970 20.345 18.984 17.830 16.841 15.983 15.234 14.571 13.982 13.453 12.977 12.548 12.160 11.812 11.228 11.129 11.036 10.950 10.870 10.797 10.732 10.674 10.623 10.581 10.547 10.522 10.505 10.495 10.494 10.499 10.511 10.530 10.554 10.585 10.622 23.928 21.958 20.333 18.974 17.821 16.833 15.977 15.228 14.567 13.979 13.452 12.977 12.549 12.163 11.815 11.228 11.128 11.033 10.945 10.862 10.785 10.715 10.652 10.596 10.546 10.505 10.470 10.443 10.424 10.412 10.407 10.408 10.417 10.431 10.452 10.479 23.791 21.834 20.221 18.872 17.730 16.752 15.906 15.168 14.520 13.944 13.430 12.968 12.552 12.176 11.836 11.249 11.145 11.045 10.949 10.857 10.769 10.684 10.603 10.525 10.450 10.379 10.311 10.247 10.186 10.128 10.074 10.023 9.975 9.931 9.890 9.852 23.653 21.710 20.108 18.769 17.637 16.668 15.832 15.104 14.465 13.900 13.397 12.947 12.542 12.176 11.845 11.272 11.170 11.072 10.977 10.885 10.797 10.712 10.630 10.550 10.473 10.399 10.327 10.258 10.191 10.126 10.063 10.002 9.944 9.887 9.832 9.779 23.514 21.585 19.994 18.666 17.542 16.582 15.755 15.035 14.405 13.850 13.357 12.916 12.521 12.165 11.843 11.286 11.187 11.091 10.999 10.910 10.824 10.741 10.660 10.583 10.507 10.435 10.364 10.295 10.229 10.164 10.101 10.040 9.981 9.923 9.866 9.811 23.375 21.459 19.880 18.562 17.447 16.495 15.676 14.965 14.343 13.795 13.311 12.879 12.493 12.145 11.832 11.291 11.194 11.102 11.012 10.926 10.842 10.762 10.684 10.609 10.536 10.466 10.397 10.331 10.266 10.204 10.143 10.084 10.026 9.969 9.914 9.860 23.235 21.334 19.766 18.457 17.351 16.408 15.596 14.892 14.277 13.738 13.261 12.837 12.458 12.119 11.813 11.287 11.193 11.103 11.017 10.933 10.852 10.775 10.699 10.627 10.556 10.488 10.423 10.359 10.297 10.236 10.178 10.121 10.065 10.011 9.958 9.907 23.096 21.209 19.652 18.352 17.255 16.319 15.515 14.818 14.210 13.677 13.207 12.791 12.419 12.087 11.789 11.276 11.185 11.098 11.014 10.933 10.855 10.779 10.707 10.636 10.569 10.503 10.439 10.378 10.318 10.260 10.204 10.150 10.096 10.045 9.994 9.945 22.957 21.084 19.538 18.247 17.158 16.230 15.433 14.743 14.142 13.615 13.152 12.741 12.377 12.051 11.759 11.260 11.171 11.086 11.004 10.926 10.850 10.777 10.707 10.639 10.573 10.510 10.449 10.389 10.332 10.276 10.222 10.170 10.119 10.070 10.021 9.974 99999.999 20.960 19.424 18.142 17.062 16.141 15.351 14.667 14.072 13.552 13.094 12.690 12.331 12.012 11.726 11.238 11.152 11.069 10.990 10.913 10.840 10.769 10.701 10.635 10.572 10.510 10.451 10.394 10.339 10.285 10.233 10.183 10.134 10.086 10.040 9.995 MnOH+ MnOH(+1) P-T:All Charge = 1. Radius(Å) = 2.31 Alk. = 0.000 Ref: Shock07 3 -1.000 1 1.000 14 1.000 2 11.590 10.620 9.806 9.117 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.590 10.620 9.806 9.117 8.527 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.590 10.619 9.806 9.117 8.527 8.016 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.589 10.619 9.805 9.116 8.527 8.016 7.568 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.588 10.618 9.804 9.116 8.526 8.015 7.568 7.170 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.586 10.616 9.803 9.114 8.525 8.014 7.567 7.170 6.813 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.584 10.614 9.801 9.113 8.523 8.013 7.566 7.169 6.813 6.489 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.580 10.611 9.798 9.110 8.521 8.011 7.564 7.167 6.812 6.488 6.188 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.576 10.607 9.794 9.107 8.518 8.008 7.562 7.166 6.810 6.487 6.189 5.906 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.569 10.601 9.789 9.102 8.514 8.004 7.558 7.163 6.808 6.486 6.189 5.908 5.640 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.561 10.593 9.782 9.095 8.508 7.999 7.554 7.159 6.806 6.485 6.189 5.910 5.645 5.399 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.549 10.583 9.773 9.087 8.501 7.993 7.549 7.155 6.802 6.483 6.189 5.913 5.651 5.402 5.210 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.541 10.575 9.766 9.081 8.495 7.988 7.544 7.151 6.800 6.481 6.189 5.915 5.656 5.408 5.173 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.529 10.564 9.756 9.072 8.487 7.981 7.538 7.146 6.796 6.479 6.188 5.918 5.663 5.419 5.168 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.516 10.553 9.746 9.063 8.478 7.973 7.531 7.141 6.791 6.476 6.187 5.920 5.670 5.430 5.181 6.549 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.504 10.542 9.735 9.053 8.470 7.966 7.525 7.135 6.787 6.473 6.186 5.922 5.675 5.441 5.200 5.584 5.985 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.491 10.531 9.725 9.044 8.462 7.958 7.518 7.130 6.783 6.470 6.185 5.923 5.680 5.452 5.220 5.345 5.481 5.732 6.096 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.479 10.519 9.715 9.035 8.453 7.951 7.512 7.124 6.778 6.467 6.183 5.924 5.685 5.462 5.240 5.234 5.286 5.392 5.565 5.803 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.466 10.508 9.705 9.026 8.445 7.943 7.505 7.118 6.773 6.463 6.181 5.924 5.688 5.470 5.257 5.169 5.184 5.228 5.311 5.438 5.604 5.790 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.454 10.497 9.695 9.016 8.437 7.936 7.498 7.113 6.769 6.459 6.179 5.924 5.691 5.476 5.272 5.127 5.121 5.134 5.170 5.236 5.331 5.454 5.591 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.441 10.486 9.684 9.007 8.428 7.928 7.492 7.107 6.764 6.456 6.177 5.923 5.692 5.482 5.285 5.098 5.078 5.073 5.083 5.113 5.165 5.239 5.332 5.436 5.543 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.429 10.474 9.674 8.998 8.420 7.920 7.485 7.101 6.759 6.452 6.174 5.922 5.694 5.486 5.295 5.076 5.048 5.030 5.025 5.033 5.057 5.098 5.156 5.228 5.309 5.395 5.480 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.416 10.463 9.664 8.988 8.411 7.913 7.478 7.095 6.754 6.448 6.171 5.921 5.694 5.489 5.302 5.060 5.026 5.000 4.983 4.977 4.983 5.002 5.035 5.080 5.137 5.202 5.272 5.343 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.404 10.452 9.654 8.979 8.402 7.905 7.471 7.089 6.749 6.444 6.168 5.919 5.694 5.490 5.307 5.047 5.009 4.977 4.953 4.937 4.930 4.934 4.948 4.974 5.010 5.055 5.108 5.165 5.226 5.288 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.391 10.441 9.643 8.969 8.394 7.897 7.464 7.083 6.744 6.440 6.165 5.917 5.693 5.491 5.310 5.037 4.995 4.959 4.929 4.906 4.891 4.884 4.885 4.896 4.916 4.945 4.981 5.024 5.072 5.124 5.179 99999.999 99999.999 99999.999 99999.999 99999.999 11.379 10.429 9.633 8.960 8.385 7.889 7.457 7.077 6.738 6.435 6.162 5.915 5.691 5.490 5.311 5.029 4.984 4.945 4.911 4.883 4.861 4.846 4.838 4.838 4.845 4.861 4.883 4.913 4.948 4.989 5.034 5.082 5.134 99999.999 99999.999 99999.999 11.366 10.418 9.623 8.951 8.377 7.882 7.450 7.070 6.733 6.431 6.158 5.912 5.690 5.489 5.310 5.022 4.976 4.934 4.897 4.864 4.837 4.816 4.801 4.793 4.791 4.796 4.807 4.825 4.850 4.879 4.914 4.953 4.996 5.042 99999.999 99999.999 11.354 10.406 9.612 8.941 8.368 7.874 7.443 7.064 6.728 6.426 6.155 5.909 5.688 5.488 5.309 5.016 4.968 4.925 4.885 4.849 4.819 4.793 4.773 4.758 4.748 4.745 4.748 4.756 4.771 4.790 4.815 4.845 4.879 4.917 4.959 5.005 11.341 10.395 9.602 8.932 8.359 7.866 7.436 7.058 6.722 6.422 6.151 5.906 5.685 5.486 5.307 5.011 4.962 4.917 4.875 4.837 4.804 4.774 4.750 4.730 4.715 4.705 4.700 4.701 4.707 4.718 4.734 4.755 4.781 4.810 4.844 4.882 11.215 10.281 9.498 8.836 8.272 7.786 7.363 6.993 6.665 6.372 6.110 5.873 5.658 5.464 5.288 4.985 4.931 4.880 4.831 4.784 4.740 4.697 4.657 4.618 4.582 4.547 4.515 4.484 4.456 4.430 4.406 4.384 4.364 4.346 4.330 4.317 11.088 10.167 9.393 8.740 8.184 7.705 7.289 6.925 6.604 6.318 6.063 5.833 5.625 5.436 5.265 4.967 4.914 4.863 4.814 4.766 4.721 4.676 4.634 4.593 4.553 4.515 4.478 4.442 4.408 4.375 4.343 4.312 4.282 4.253 4.226 4.199 10.960 10.052 9.289 8.644 8.094 7.622 7.213 6.855 6.540 6.261 6.012 5.788 5.586 5.403 5.237 4.948 4.896 4.847 4.798 4.752 4.707 4.663 4.621 4.580 4.541 4.503 4.466 4.429 4.394 4.360 4.327 4.295 4.263 4.233 4.203 4.173 10.833 9.937 9.184 8.547 8.005 7.539 7.136 6.784 6.475 6.201 5.958 5.740 5.544 5.366 5.205 4.925 4.875 4.827 4.780 4.735 4.691 4.649 4.608 4.569 4.530 4.493 4.457 4.422 4.387 4.354 4.321 4.290 4.258 4.228 4.198 4.169 10.705 9.823 9.079 8.450 7.915 7.456 7.058 6.712 6.408 6.140 5.902 5.689 5.498 5.326 5.170 4.899 4.850 4.804 4.758 4.715 4.673 4.632 4.592 4.554 4.517 4.481 4.446 4.412 4.379 4.347 4.316 4.285 4.255 4.226 4.197 4.169 10.578 9.708 8.974 8.354 7.826 7.372 6.981 6.640 6.341 6.078 5.844 5.636 5.450 5.283 5.131 4.869 4.822 4.777 4.733 4.691 4.651 4.611 4.573 4.536 4.501 4.466 4.432 4.400 4.368 4.337 4.307 4.278 4.249 4.221 4.193 4.167 10.452 9.595 8.870 8.257 7.736 7.289 6.903 6.567 6.273 6.014 5.786 5.582 5.400 5.237 5.090 4.836 4.791 4.747 4.705 4.665 4.625 4.587 4.551 4.515 4.481 4.448 4.415 4.384 4.354 4.324 4.295 4.267 4.240 4.213 4.187 4.161 99999.999 9.482 8.766 8.161 7.646 7.206 6.825 6.494 6.205 5.951 5.726 5.527 5.349 5.190 5.047 4.801 4.757 4.715 4.674 4.635 4.597 4.561 4.525 4.491 4.458 4.426 4.395 4.365 4.336 4.308 4.280 4.253 4.227 4.201 4.176 4.152 MnO2-2 MnO2(-2) P-T:All Charge =-2. Radius(Å) = 3.00 Alk. = 4.000 Ref: Shock07 3 -4.000 1 1.000 14 2.000 2 52.153 48.287 45.168 42.609 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 52.153 48.287 45.168 42.609 40.490 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 52.153 48.286 45.167 42.609 40.489 38.720 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 52.151 48.285 45.166 42.607 40.488 38.719 37.239 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 52.149 48.283 45.163 42.605 40.485 38.717 37.237 35.998 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 52.144 48.279 45.160 42.602 40.482 38.713 37.233 35.994 34.962 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 52.138 48.273 45.154 42.597 40.477 38.708 37.227 35.988 34.956 34.108 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 52.129 48.265 45.147 42.589 40.469 38.700 37.219 35.979 34.946 34.097 33.420 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 52.117 48.254 45.136 42.579 40.459 38.690 37.208 35.967 34.933 34.081 33.401 32.895 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 52.100 48.239 45.122 42.565 40.445 38.676 37.193 35.952 34.915 34.061 33.376 32.861 32.543 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 52.079 48.219 45.103 42.547 40.427 38.657 37.174 35.931 34.893 34.035 33.344 32.819 32.478 32.405 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 52.051 48.194 45.079 42.523 40.404 38.634 37.150 35.905 34.864 34.002 33.304 32.767 32.402 32.266 32.650 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 52.029 48.174 45.060 42.505 40.386 38.616 37.131 35.885 34.842 33.977 33.274 32.728 32.347 32.173 32.387 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 51.998 48.146 45.034 42.479 40.360 38.589 37.104 35.856 34.810 33.941 33.232 32.675 32.274 32.058 32.136 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 51.968 48.118 45.007 42.453 40.334 38.564 37.077 35.828 34.780 33.907 33.192 32.624 32.206 31.956 31.948 35.130 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 51.937 48.089 44.980 42.428 40.309 38.538 37.051 35.800 34.749 33.873 33.152 32.576 32.143 31.866 31.795 32.814 33.923 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 51.906 48.061 44.954 42.402 40.284 38.512 37.024 35.772 34.720 33.840 33.114 32.530 32.084 31.783 31.664 32.160 32.633 33.418 34.643 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 51.876 48.033 44.927 42.376 40.258 38.487 36.998 35.745 34.690 33.808 33.077 32.486 32.028 31.707 31.550 31.793 32.065 32.479 33.096 33.969 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 51.845 48.006 44.901 42.351 40.233 38.462 36.972 35.718 34.661 33.776 33.041 32.443 31.975 31.637 31.448 31.538 31.712 31.971 32.341 32.854 33.533 34.373 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 51.815 47.978 44.875 42.325 40.208 38.436 36.947 35.691 34.633 33.744 33.006 32.402 31.924 31.572 31.356 31.340 31.457 31.632 31.878 32.213 32.654 33.211 33.879 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 51.785 47.950 44.849 42.300 40.183 38.412 36.921 35.664 34.604 33.714 32.971 32.362 31.876 31.510 31.272 31.178 31.257 31.379 31.553 31.787 32.093 32.480 32.952 33.505 34.123 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 51.755 47.922 44.822 42.275 40.158 38.387 36.896 35.638 34.577 33.684 32.938 32.323 31.830 31.453 31.196 31.041 31.092 31.178 31.303 31.474 31.697 31.979 32.324 32.734 33.203 33.722 34.276 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 51.724 47.895 44.796 42.250 40.134 38.362 36.871 35.612 34.549 33.654 32.905 32.286 31.786 31.399 31.125 30.920 30.951 31.010 31.101 31.228 31.396 31.608 31.869 32.181 32.542 32.949 33.394 33.867 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 51.695 47.867 44.770 42.225 40.109 38.337 36.846 35.586 34.522 33.624 32.872 32.249 31.743 31.347 31.060 30.812 30.827 30.866 30.931 31.027 31.155 31.319 31.521 31.763 32.046 32.369 32.727 33.115 33.525 33.949 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 51.665 47.840 44.744 42.200 40.085 38.313 36.821 35.560 34.495 33.595 32.841 32.214 31.702 31.298 30.999 30.715 30.716 30.739 30.785 30.856 30.954 31.082 31.242 31.434 31.660 31.920 32.211 32.530 32.872 33.232 33.603 99999.999 99999.999 99999.999 99999.999 99999.999 51.635 47.813 44.719 42.175 40.060 38.288 36.796 35.535 34.468 33.567 32.810 32.179 31.663 31.252 30.942 30.626 30.616 30.625 30.655 30.707 30.783 30.884 31.011 31.165 31.348 31.560 31.799 32.063 32.350 32.655 32.975 33.303 33.637 99999.999 99999.999 99999.999 51.605 47.785 44.693 42.150 40.036 38.264 36.772 35.510 34.442 33.539 32.779 32.145 31.624 31.207 30.888 30.544 30.524 30.522 30.539 30.576 30.633 30.712 30.814 30.940 31.089 31.264 31.462 31.683 31.924 32.184 32.459 32.745 33.039 33.336 99999.999 99999.999 51.576 47.758 44.667 42.125 40.011 38.240 36.747 35.485 34.415 33.511 32.749 32.112 31.587 31.164 30.837 30.467 30.439 30.428 30.434 30.458 30.500 30.562 30.644 30.746 30.869 31.014 31.180 31.366 31.571 31.793 32.030 32.279 32.537 32.801 33.068 33.335 51.546 47.731 44.641 42.100 39.987 38.216 36.723 35.460 34.389 33.483 32.719 32.079 31.550 31.122 30.789 30.395 30.360 30.341 30.338 30.351 30.381 30.428 30.493 30.576 30.678 30.799 30.939 31.097 31.272 31.463 31.668 31.885 32.112 32.347 32.586 32.827 51.256 47.463 44.388 41.857 39.750 37.981 36.487 35.220 34.141 33.223 32.443 31.781 31.223 30.758 30.377 29.837 29.762 29.697 29.643 29.599 29.565 29.541 29.527 29.522 29.526 29.540 29.563 29.595 29.635 29.684 29.741 29.805 29.877 29.955 30.039 30.130 50.973 47.201 44.141 41.620 39.519 37.754 36.262 34.992 33.910 32.984 32.193 31.518 30.942 30.455 30.047 29.432 29.339 29.254 29.178 29.111 29.051 29.000 28.956 28.920 28.891 28.869 28.854 28.845 28.843 28.847 28.857 28.873 28.894 28.920 28.952 28.988 50.696 46.944 43.899 41.388 39.295 37.535 36.044 34.775 33.690 32.761 31.963 31.278 30.691 30.189 29.763 29.103 28.999 28.902 28.814 28.733 28.660 28.594 28.534 28.481 28.435 28.395 28.361 28.332 28.309 28.292 28.279 28.272 28.269 28.271 28.277 28.287 50.425 46.693 43.661 41.161 39.076 37.321 35.833 34.566 33.480 32.548 31.746 31.055 30.460 29.948 29.510 28.819 28.708 28.604 28.507 28.418 28.336 28.260 28.191 28.128 28.071 28.020 27.974 27.933 27.898 27.868 27.842 27.821 27.804 27.792 27.783 27.779 50.158 46.445 43.428 40.938 38.861 37.112 35.628 34.363 33.278 32.345 31.540 30.845 30.244 29.725 29.278 28.566 28.449 28.340 28.238 28.143 28.054 27.972 27.896 27.827 27.762 27.704 27.650 27.602 27.558 27.519 27.485 27.455 27.429 27.408 27.390 27.376 49.895 46.201 43.198 40.719 38.650 36.907 35.428 34.166 33.082 32.149 31.343 30.645 30.041 29.517 29.063 28.336 28.215 28.102 27.995 27.896 27.803 27.716 27.636 27.561 27.492 27.428 27.369 27.315 27.265 27.221 27.180 27.144 27.112 27.084 27.060 27.039 49.634 45.960 42.972 40.504 38.443 36.707 35.233 33.973 32.892 31.960 31.153 30.454 29.847 29.319 28.862 28.122 27.998 27.882 27.773 27.670 27.574 27.484 27.400 27.321 27.248 27.180 27.117 27.059 27.006 26.957 26.912 26.871 26.835 26.802 26.773 26.748 99999.999 45.722 42.748 40.292 38.240 36.510 35.041 33.785 32.707 31.776 30.970 30.270 29.661 29.131 28.670 27.922 27.796 27.678 27.566 27.461 27.363 27.270 27.183 27.102 27.026 26.955 26.889 26.828 26.771 26.719 26.671 26.627 26.587 26.551 26.518 26.489 HMnO2- HMnO2(-1) P-T:All Charge =-1. Radius(Å) = 1.81 Alk. = 3.000 Ref: Shock07 3 -3.000 1 1.000 14 2.000 2 37.487 34.800 32.577 30.717 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.487 34.800 32.577 30.717 29.144 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.487 34.799 32.576 30.716 29.144 27.803 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.485 34.798 32.575 30.715 29.143 27.802 26.652 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.483 34.796 32.573 30.713 29.141 27.801 26.651 25.659 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.479 34.792 32.570 30.710 29.138 27.798 26.648 25.656 24.800 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.474 34.787 32.566 30.706 29.134 27.794 26.644 25.652 24.796 24.056 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.466 34.780 32.559 30.700 29.128 27.788 26.638 25.646 24.790 24.050 23.414 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.455 34.770 32.550 30.691 29.119 27.780 26.630 25.638 24.781 24.041 23.404 22.868 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.440 34.757 32.537 30.679 29.108 27.769 26.619 25.627 24.770 24.029 23.391 22.852 22.420 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.421 34.739 32.521 30.664 29.093 27.754 26.605 25.613 24.755 24.013 23.374 22.831 22.391 22.095 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.396 34.717 32.500 30.644 29.074 27.736 26.587 25.595 24.737 23.994 23.353 22.806 22.356 22.029 21.989 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.377 34.699 32.484 30.628 29.059 27.721 26.572 25.581 24.722 23.979 23.336 22.787 22.332 21.987 21.839 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.349 34.674 32.460 30.606 29.038 27.701 26.552 25.561 24.702 23.957 23.313 22.761 22.299 21.937 21.714 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.321 34.649 32.437 30.584 29.017 27.680 26.532 25.540 24.681 23.936 23.290 22.736 22.269 21.894 21.631 23.876 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.293 34.624 32.413 30.562 28.996 27.660 26.512 25.520 24.661 23.915 23.268 22.711 22.240 21.856 21.569 22.145 22.902 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.266 34.599 32.390 30.540 28.975 27.639 26.492 25.500 24.641 23.894 23.246 22.687 22.212 21.821 21.518 21.673 21.956 22.461 23.246 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.238 34.574 32.367 30.518 28.953 27.619 26.472 25.481 24.621 23.874 23.225 22.664 22.186 21.789 21.475 21.422 21.554 21.789 22.165 22.702 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.211 34.549 32.343 30.496 28.932 27.598 26.452 25.461 24.601 23.853 23.203 22.641 22.160 21.759 21.436 21.254 21.315 21.437 21.636 21.932 22.332 22.819 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.183 34.524 32.320 30.474 28.911 27.578 26.432 25.441 24.581 23.833 23.182 22.619 22.135 21.730 21.400 21.130 21.150 21.210 21.321 21.492 21.734 22.048 22.424 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.156 34.499 32.297 30.452 28.890 27.557 26.412 25.421 24.561 23.813 23.162 22.597 22.111 21.701 21.366 21.030 21.023 21.046 21.105 21.206 21.356 21.558 21.813 22.114 22.446 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.128 34.474 32.273 30.430 28.869 27.537 26.392 25.402 24.542 23.793 23.141 22.575 22.087 21.674 21.334 20.948 20.922 20.920 20.945 21.001 21.094 21.225 21.398 21.610 21.857 22.129 22.417 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.101 34.449 32.250 30.408 28.848 27.517 26.372 25.382 24.522 23.773 23.121 22.553 22.064 21.648 21.303 20.877 20.837 20.817 20.818 20.845 20.899 20.983 21.099 21.248 21.428 21.635 21.863 22.105 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.073 34.424 32.227 30.386 28.827 27.497 26.353 25.363 24.503 23.754 23.100 22.532 22.041 21.622 21.273 20.814 20.764 20.730 20.715 20.719 20.746 20.797 20.874 20.977 21.107 21.262 21.438 21.632 21.838 22.051 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.046 34.399 32.204 30.364 28.806 27.477 26.333 25.344 24.484 23.734 23.080 22.511 22.018 21.596 21.243 20.758 20.699 20.655 20.626 20.615 20.622 20.649 20.697 20.767 20.859 20.973 21.108 21.260 21.427 21.604 21.789 99999.999 99999.999 99999.999 99999.999 99999.999 37.019 34.374 32.181 30.342 28.786 27.456 26.313 25.324 24.465 23.715 23.060 22.490 21.995 21.571 21.214 20.708 20.642 20.589 20.550 20.526 20.518 20.526 20.553 20.598 20.662 20.745 20.846 20.963 21.096 21.241 21.395 21.556 21.721 99999.999 99999.999 99999.999 36.991 34.349 32.157 30.320 28.765 27.436 26.294 25.305 24.445 23.696 23.041 22.469 21.973 21.546 21.185 20.661 20.590 20.530 20.483 20.449 20.428 20.423 20.432 20.458 20.500 20.558 20.633 20.723 20.827 20.943 21.070 21.205 21.347 21.492 99999.999 99999.999 36.964 34.324 32.134 30.298 28.744 27.416 26.274 25.286 24.426 23.676 23.021 22.449 21.951 21.522 21.158 20.619 20.542 20.476 20.422 20.380 20.350 20.333 20.329 20.340 20.364 20.403 20.457 20.524 20.604 20.697 20.800 20.911 21.031 21.155 21.284 21.416 36.937 34.299 32.111 30.277 28.723 27.396 26.255 25.267 24.407 23.657 23.002 22.429 21.930 21.498 21.130 20.578 20.498 20.427 20.367 20.318 20.280 20.254 20.240 20.238 20.249 20.272 20.308 20.357 20.418 20.490 20.572 20.664 20.763 20.868 20.979 21.093 36.667 34.053 31.882 30.060 28.517 27.198 26.062 25.078 24.222 23.472 22.815 22.237 21.729 21.284 20.895 20.269 20.166 20.071 19.982 19.899 19.824 19.755 19.693 19.636 19.587 19.543 19.505 19.474 19.448 19.428 19.413 19.404 19.400 19.401 19.407 19.417 36.400 33.809 31.655 29.846 28.313 27.002 25.873 24.894 24.041 23.294 22.637 22.058 21.547 21.096 20.698 20.041 19.929 19.824 19.724 19.631 19.542 19.459 19.382 19.309 19.241 19.178 19.119 19.065 19.015 18.969 18.927 18.889 18.854 18.823 18.796 18.771 36.137 33.568 31.430 29.635 28.112 26.810 25.687 24.714 23.865 23.121 22.466 21.887 21.375 20.922 20.519 19.847 19.732 19.622 19.517 19.418 19.323 19.234 19.149 19.069 18.993 18.921 18.853 18.789 18.729 18.672 18.619 18.569 18.522 18.478 18.436 18.398 35.876 33.329 31.208 29.425 27.913 26.620 25.505 24.537 23.693 22.952 22.300 21.723 21.212 20.757 20.353 19.674 19.556 19.443 19.336 19.234 19.136 19.043 18.955 18.870 18.790 18.714 18.641 18.572 18.506 18.444 18.385 18.329 18.275 18.225 18.177 18.132 35.617 33.093 30.988 29.218 27.717 26.432 25.324 24.363 23.523 22.787 22.138 21.563 21.053 20.600 20.195 19.512 19.393 19.279 19.171 19.067 18.967 18.873 18.782 18.695 18.613 18.534 18.458 18.386 18.318 18.252 18.190 18.130 18.074 18.020 17.968 17.919 35.361 32.859 30.770 29.014 27.523 26.247 25.146 24.191 23.357 22.625 21.979 21.407 20.900 20.447 20.044 19.360 19.240 19.126 19.016 18.912 18.811 18.715 18.624 18.536 18.452 18.371 18.294 18.221 18.150 18.083 18.019 17.957 17.898 17.842 17.788 17.737 35.106 32.627 30.554 28.811 27.331 26.064 24.971 24.022 23.193 22.465 21.823 21.255 20.750 20.299 19.897 19.214 19.094 18.980 18.870 18.765 18.664 18.568 18.475 18.387 18.302 18.221 18.143 18.068 17.997 17.928 17.863 17.800 17.740 17.683 17.628 17.575 99999.999 32.397 30.340 28.610 27.141 25.882 24.797 23.855 23.031 22.308 21.671 21.105 20.603 20.155 19.755 19.074 18.954 18.840 18.730 18.625 18.524 18.427 18.334 18.246 18.160 18.079 18.001 17.925 17.854 17.785 17.718 17.655 17.594 17.536 17.480 17.427 MnO4- MnO4(-) P-T:All Charge =-1. Radius(Å) = 1.81 Alk. = 0.000 Ref: Shock07 5 -2.375 1 -0.625 6 1.000 14 1.500 2 0.625 4 117.324 106.671 97.660 89.951 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 117.324 106.671 97.660 89.951 83.284 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 117.325 106.672 97.661 89.952 83.285 77.463 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 117.326 106.673 97.662 89.953 83.286 77.464 72.334 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 117.329 106.676 97.665 89.956 83.289 77.466 72.336 67.779 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 117.334 106.680 97.669 89.959 83.292 77.470 72.339 67.783 63.706 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 117.340 106.687 97.675 89.965 83.298 77.475 72.345 67.788 63.712 60.039 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 117.350 106.696 97.683 89.973 83.306 77.483 72.352 67.796 63.719 60.047 56.715 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 117.362 106.708 97.695 89.985 83.316 77.493 72.363 67.806 63.730 60.058 56.726 53.683 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 117.380 106.724 97.711 89.999 83.331 77.507 72.376 67.820 63.744 60.072 56.742 53.701 50.909 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 117.402 106.746 97.731 90.019 83.349 77.525 72.394 67.837 63.762 60.091 56.763 53.724 50.934 48.383 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 117.430 106.773 97.757 90.043 83.373 77.548 72.416 67.860 63.784 60.115 56.788 53.753 50.968 48.407 46.141 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 117.452 106.794 97.776 90.062 83.391 77.565 72.434 67.877 63.802 60.133 56.808 53.776 50.994 48.432 46.081 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 117.482 106.823 97.804 90.089 83.416 77.590 72.458 67.901 63.826 60.158 56.836 53.807 51.031 48.473 46.087 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 117.513 106.852 97.832 90.115 83.442 77.615 72.482 67.925 63.851 60.183 56.862 53.837 51.067 48.516 46.127 45.206 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 117.542 106.881 97.859 90.141 83.466 77.638 72.505 67.948 63.874 60.208 56.889 53.867 51.102 48.558 46.179 43.445 43.562 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 117.571 106.909 97.886 90.166 83.491 77.662 72.528 67.971 63.897 60.231 56.914 53.895 51.135 48.599 46.234 43.014 42.644 42.502 42.586 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 117.600 106.937 97.912 90.191 83.514 77.685 72.551 67.994 63.920 60.255 56.939 53.923 51.167 48.639 46.289 42.824 42.297 41.886 41.619 41.487 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 117.628 106.964 97.938 90.216 83.538 77.708 72.573 68.016 63.942 60.277 56.963 53.949 51.198 48.676 46.340 42.721 42.122 41.596 41.160 40.823 40.576 40.377 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 117.656 106.990 97.963 90.240 83.561 77.730 72.595 68.037 63.964 60.300 56.986 53.974 51.227 48.711 46.388 42.660 42.021 41.436 40.914 40.461 40.082 39.768 39.495 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 117.683 107.017 97.988 90.264 83.584 77.752 72.616 68.059 63.985 60.321 57.009 53.999 51.254 48.743 46.431 42.623 41.959 41.338 40.767 40.248 39.786 39.381 39.026 38.706 38.404 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 117.710 107.043 98.013 90.287 83.606 77.774 72.637 68.079 64.006 60.343 57.031 54.022 51.280 48.773 46.469 42.601 41.920 41.276 40.673 40.113 39.599 39.133 38.712 38.331 37.982 37.653 37.333 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 117.737 107.068 98.037 90.310 83.628 77.795 72.658 68.100 64.027 60.364 57.052 54.045 51.305 48.800 46.503 42.589 41.896 41.236 40.612 40.025 39.476 38.968 38.499 38.069 37.673 37.306 36.959 36.626 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 117.763 107.094 98.061 90.333 83.650 77.816 72.679 68.120 64.047 60.384 57.073 54.067 51.328 48.825 46.533 42.584 41.881 41.210 40.571 39.965 39.392 38.855 38.352 37.884 37.450 37.045 36.667 36.309 35.967 35.638 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 117.789 107.118 98.085 90.355 83.671 77.836 72.699 68.140 64.067 60.404 57.094 54.088 51.350 48.848 46.559 42.583 41.874 41.195 40.544 39.924 39.334 38.776 38.248 37.753 37.288 36.852 36.443 36.058 35.694 35.347 35.014 99999.999 99999.999 99999.999 99999.999 99999.999 117.814 107.143 98.108 90.377 83.692 77.857 72.719 68.160 64.086 60.424 57.114 54.109 51.371 48.870 46.581 42.586 41.872 41.186 40.527 39.896 39.294 38.720 38.174 37.657 37.169 36.708 36.273 35.864 35.476 35.108 34.758 34.424 34.105 99999.999 99999.999 99999.999 117.840 107.167 98.131 90.399 83.713 77.877 72.738 68.179 64.105 60.443 57.134 54.129 51.391 48.890 46.601 42.592 41.874 41.182 40.517 39.878 39.266 38.680 38.120 37.587 37.081 36.600 36.144 35.713 35.304 34.916 34.547 34.196 33.862 33.543 99999.999 99999.999 117.864 107.191 98.154 90.421 83.734 77.897 72.757 68.198 64.124 60.462 57.153 54.148 51.411 48.909 46.620 42.600 41.879 41.183 40.512 39.867 39.247 38.652 38.082 37.536 37.015 36.519 36.046 35.596 35.169 34.762 34.376 34.008 33.657 33.323 33.005 32.701 117.889 107.215 98.176 90.442 83.754 77.916 72.776 68.216 64.143 60.481 57.172 54.167 51.430 48.928 46.637 42.610 41.885 41.186 40.512 39.861 39.235 38.633 38.054 37.499 36.967 36.457 35.971 35.506 35.063 34.640 34.238 33.854 33.488 33.138 32.805 32.488 118.116 107.434 98.385 90.640 83.943 78.097 72.952 68.389 64.314 60.653 57.345 54.343 51.606 49.102 46.805 42.744 42.007 41.293 40.601 39.930 39.279 38.648 38.035 37.441 36.865 36.305 35.763 35.236 34.725 34.230 33.749 33.283 32.831 32.393 31.968 31.556 118.318 107.631 98.571 90.816 84.111 78.258 73.108 68.541 64.464 60.802 57.495 54.494 51.759 49.256 46.959 42.891 42.151 41.434 40.737 40.062 39.405 38.768 38.148 37.546 36.960 36.391 35.836 35.297 34.772 34.260 33.762 33.277 32.803 32.342 31.893 31.454 118.501 107.808 98.740 90.976 84.263 78.404 73.248 68.677 64.598 60.935 57.628 54.628 51.894 49.392 47.096 43.028 42.288 41.569 40.872 40.195 39.538 38.899 38.277 37.673 37.085 36.513 35.955 35.412 34.883 34.368 33.865 33.374 32.895 32.428 31.972 31.526 118.668 107.971 98.895 91.123 84.402 78.537 73.376 68.801 64.718 61.054 57.747 54.747 52.014 49.514 47.219 43.153 42.413 41.695 40.998 40.321 39.663 39.024 38.402 37.798 37.209 36.636 36.078 35.535 35.005 34.488 33.984 33.492 33.012 32.544 32.086 31.638 118.822 108.122 99.038 91.259 84.531 78.660 73.493 68.914 64.829 61.163 57.855 54.855 52.122 49.624 47.330 43.266 42.526 41.809 41.112 40.436 39.778 39.140 38.518 37.914 37.326 36.753 36.195 35.652 35.122 34.606 34.102 33.610 33.130 32.661 32.204 31.756 118.966 108.263 99.172 91.386 84.651 78.774 73.603 69.020 64.932 61.263 57.954 54.954 52.221 49.723 47.430 43.369 42.630 41.913 41.217 40.541 39.884 39.246 38.625 38.021 37.433 36.861 36.304 35.761 35.232 34.716 34.212 33.721 33.242 32.774 32.316 31.869 119.101 108.397 99.298 91.505 84.764 78.882 73.706 69.119 65.028 61.357 58.046 55.045 52.312 49.814 47.523 43.463 42.725 42.008 41.312 40.637 39.981 39.343 38.722 38.119 37.532 36.960 36.404 35.861 35.333 34.817 34.315 33.824 33.345 32.878 32.421 31.975 99999.999 108.523 99.418 91.618 84.871 78.983 73.803 69.212 65.118 61.445 58.132 55.130 52.397 49.899 47.607 43.550 42.812 42.096 41.400 40.725 40.069 39.432 38.812 38.209 37.623 37.052 36.495 35.954 35.426 34.911 34.409 33.919 33.440 32.974 32.517 32.072 MnO4- MnO4(-) P-T:All Charge =-1. Radius(Å) = 1.81 Alk. = 0.000 Ref: Shock07 4 -3.000 1 1.000 14 1.500 2 1.250 31 22.262 20.223 18.635 17.380 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.262 20.223 18.635 17.380 16.379 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.262 20.223 18.635 17.380 16.379 15.577 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.262 20.223 18.635 17.380 16.378 15.576 14.933 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.261 20.222 18.634 17.379 16.378 15.576 14.933 14.419 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.261 20.221 18.634 17.379 16.377 15.575 14.932 14.418 14.013 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.259 20.220 18.633 17.378 16.376 15.574 14.931 14.417 14.011 13.699 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.258 20.219 18.631 17.376 16.375 15.573 14.929 14.415 14.009 13.696 13.466 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.255 20.217 18.629 17.374 16.373 15.571 14.927 14.413 14.007 13.693 13.462 13.313 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.252 20.214 18.626 17.371 16.370 15.568 14.924 14.410 14.003 13.689 13.456 13.304 13.251 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.247 20.209 18.622 17.367 16.366 15.564 14.920 14.406 13.999 13.683 13.449 13.293 13.228 13.332 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.241 20.204 18.617 17.362 16.361 15.559 14.915 14.400 13.992 13.676 13.440 13.280 13.204 13.258 13.724 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.236 20.199 18.613 17.358 16.357 15.555 14.911 14.396 13.988 13.670 13.433 13.271 13.189 13.218 13.494 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.229 20.193 18.607 17.352 16.351 15.549 14.905 14.390 13.981 13.663 13.424 13.259 13.170 13.176 13.332 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.221 20.186 18.600 17.346 16.345 15.543 14.899 14.383 13.974 13.655 13.415 13.247 13.153 13.144 13.243 18.534 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.212 20.178 18.593 17.339 16.339 15.537 14.893 14.377 13.967 13.647 13.406 13.236 13.139 13.120 13.187 15.433 16.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.204 20.171 18.586 17.333 16.332 15.530 14.886 14.370 13.960 13.640 13.397 13.226 13.125 13.099 13.149 14.611 15.324 16.423 17.983 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.195 20.163 18.579 17.326 16.326 15.524 14.880 14.364 13.953 13.632 13.389 13.216 13.113 13.081 13.121 14.195 14.634 15.251 16.107 17.227 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.185 20.154 18.571 17.319 16.319 15.517 14.873 14.357 13.946 13.624 13.380 13.206 13.101 13.065 13.099 13.931 14.242 14.654 15.198 15.904 16.776 17.775 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.175 20.146 18.564 17.311 16.312 15.510 14.866 14.350 13.939 13.617 13.372 13.197 13.089 13.050 13.079 13.744 13.981 14.285 14.671 15.158 15.760 16.476 17.281 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.166 20.137 18.556 17.304 16.305 15.503 14.859 14.343 13.932 13.609 13.363 13.187 13.077 13.035 13.060 13.602 13.792 14.029 14.323 14.685 15.126 15.652 16.260 16.932 17.644 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.155 20.129 18.548 17.296 16.297 15.496 14.852 14.336 13.924 13.601 13.355 13.177 13.066 13.020 13.042 13.490 13.647 13.839 14.073 14.357 14.697 15.100 15.568 16.096 16.674 17.284 17.907 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.145 20.119 18.539 17.288 16.290 15.489 14.845 14.329 13.917 13.594 13.346 13.168 13.054 13.005 13.023 13.397 13.530 13.691 13.884 14.114 14.388 14.708 15.079 15.500 15.968 16.474 17.007 17.555 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.134 20.110 18.531 17.280 16.282 15.481 14.838 14.321 13.910 13.586 13.338 13.158 13.042 12.990 13.004 13.320 13.434 13.571 13.734 13.927 14.153 14.416 14.719 15.062 15.445 15.865 16.316 16.789 17.275 17.768 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.123 20.100 18.522 17.272 16.274 15.474 14.830 14.314 13.902 13.578 13.329 13.148 13.031 12.975 12.984 13.253 13.353 13.472 13.612 13.777 13.968 14.189 14.442 14.728 15.047 15.399 15.780 16.187 16.612 17.049 17.494 99999.999 99999.999 99999.999 99999.999 99999.999 22.111 20.091 18.513 17.264 16.266 15.466 14.823 14.307 13.895 13.570 13.321 13.138 13.019 12.960 12.964 13.196 13.283 13.387 13.510 13.653 13.818 14.008 14.223 14.466 14.737 15.035 15.361 15.710 16.080 16.465 16.863 17.267 17.675 99999.999 99999.999 99999.999 22.100 20.081 18.504 17.256 16.258 15.458 14.815 14.299 13.887 13.562 13.312 13.129 13.007 12.945 12.943 13.145 13.222 13.315 13.424 13.549 13.694 13.859 14.045 14.255 14.488 14.745 15.025 15.328 15.650 15.990 16.343 16.706 17.077 17.452 99999.999 99999.999 22.088 20.071 18.495 17.247 16.250 15.450 14.807 14.291 13.879 13.554 13.304 13.119 12.995 12.930 12.923 13.099 13.169 13.252 13.349 13.461 13.589 13.734 13.898 14.081 14.285 14.509 14.753 15.017 15.300 15.599 15.913 16.238 16.573 16.915 17.261 17.609 22.076 20.060 18.486 17.238 16.242 15.442 14.800 14.284 13.872 13.546 13.295 13.110 12.984 12.915 12.903 13.058 13.121 13.196 13.283 13.384 13.498 13.628 13.774 13.936 14.115 14.313 14.528 14.761 15.010 15.276 15.555 15.847 16.148 16.458 16.775 17.095 21.943 19.948 18.385 17.145 16.153 15.357 14.717 14.203 13.792 13.466 13.212 13.019 12.881 12.792 12.749 12.789 12.816 12.850 12.890 12.937 12.989 13.048 13.114 13.185 13.264 13.348 13.439 13.536 13.639 13.749 13.865 13.986 14.114 14.247 14.385 14.528 21.793 19.822 18.272 17.041 16.056 15.265 14.628 14.117 13.707 13.382 13.128 12.933 12.790 12.693 12.636 12.630 12.645 12.664 12.688 12.717 12.750 12.787 12.828 12.874 12.924 12.977 13.034 13.095 13.159 13.227 13.298 13.372 13.449 13.530 13.612 13.698 21.629 19.686 18.151 16.930 15.952 15.166 14.534 14.026 13.619 13.296 13.042 12.847 12.703 12.602 12.539 12.511 12.520 12.532 12.549 12.570 12.594 12.622 12.653 12.687 12.725 12.765 12.808 12.854 12.903 12.954 13.008 13.064 13.121 13.181 13.243 13.306 21.454 19.541 18.023 16.813 15.843 15.064 14.436 13.932 13.528 13.207 12.955 12.762 12.617 12.515 12.449 12.411 12.416 12.425 12.438 12.455 12.474 12.497 12.523 12.552 12.583 12.617 12.654 12.692 12.734 12.777 12.822 12.869 12.918 12.968 13.020 13.073 21.270 19.390 17.889 16.691 15.730 14.957 14.335 13.835 13.434 13.116 12.867 12.675 12.532 12.430 12.363 12.320 12.324 12.331 12.342 12.356 12.373 12.393 12.416 12.442 12.470 12.500 12.533 12.568 12.605 12.644 12.685 12.727 12.771 12.816 12.863 12.911 21.079 19.233 17.752 16.566 15.614 14.848 14.231 13.736 13.339 13.024 12.778 12.588 12.446 12.345 12.279 12.234 12.237 12.243 12.253 12.266 12.282 12.301 12.322 12.346 12.372 12.401 12.431 12.464 12.499 12.535 12.574 12.613 12.655 12.697 12.741 12.786 20.882 19.072 17.610 16.438 15.495 14.737 14.126 13.635 13.243 12.931 12.687 12.500 12.360 12.261 12.196 12.151 12.154 12.160 12.169 12.182 12.197 12.215 12.235 12.258 12.284 12.311 12.341 12.372 12.406 12.441 12.478 12.516 12.556 12.597 12.639 12.683 99999.999 18.908 17.466 16.307 15.375 14.624 14.019 13.533 13.145 12.837 12.596 12.412 12.274 12.177 12.113 12.070 12.073 12.079 12.088 12.101 12.116 12.133 12.153 12.176 12.201 12.228 12.257 12.288 12.320 12.355 12.391 12.428 12.467 12.507 12.549 12.592 MnO4-2 MnO4(-2) P-T:All Charge =-2. Radius(Å) = 3.00 Alk. = 0.000 Ref: Shock07 5 -3.500 1 -0.500 6 1.000 14 0.500 4 2.000 2 110.940 101.500 93.629 86.980 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 110.940 101.500 93.629 86.980 81.298 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 110.940 101.500 93.630 86.980 81.299 76.399 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 110.940 101.500 93.630 86.980 81.299 76.399 72.141 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 110.940 101.500 93.630 86.980 81.299 76.399 72.141 68.416 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 110.941 101.501 93.631 86.981 81.299 76.399 72.141 68.416 65.142 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 110.942 101.502 93.631 86.981 81.299 76.399 72.141 68.415 65.141 62.254 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 110.943 101.503 93.632 86.982 81.300 76.400 72.140 68.415 65.139 62.251 59.702 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 110.944 101.505 93.634 86.983 81.301 76.400 72.140 68.413 65.137 62.247 59.696 57.453 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 110.946 101.507 93.636 86.985 81.302 76.400 72.139 68.412 65.134 62.243 59.688 57.440 55.493 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 110.948 101.509 93.638 86.987 81.303 76.400 72.139 68.410 65.131 62.237 59.679 57.424 55.461 53.844 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 110.951 101.513 93.641 86.989 81.304 76.401 72.138 68.408 65.126 62.229 59.667 57.404 55.426 53.757 52.644 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 110.953 101.515 93.643 86.990 81.305 76.401 72.137 68.406 65.123 62.224 59.658 57.391 55.402 53.705 52.423 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 110.956 101.518 93.646 86.992 81.306 76.401 72.136 68.403 65.118 62.216 59.646 57.372 55.371 53.644 52.244 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 110.959 101.521 93.648 86.994 81.307 76.401 72.134 68.400 65.113 62.208 59.635 57.355 55.344 53.595 52.130 53.556 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 110.961 101.523 93.650 86.995 81.308 76.400 72.133 68.397 65.108 62.201 59.624 57.339 55.320 53.553 52.047 50.954 51.751 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 110.963 101.526 93.652 86.997 81.308 76.400 72.131 68.394 65.103 62.194 59.614 57.324 55.298 53.518 51.982 50.260 50.339 50.767 51.644 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 110.964 101.528 93.654 86.998 81.308 76.399 72.130 68.391 65.099 62.187 59.604 57.310 55.277 53.486 51.929 49.899 49.750 49.767 50.011 50.517 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 110.966 101.530 93.656 86.999 81.309 76.399 72.128 68.388 65.094 62.180 59.594 57.297 55.258 53.457 51.883 49.664 49.407 49.251 49.226 49.359 49.665 50.121 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 110.967 101.531 93.657 87.000 81.309 76.398 72.126 68.385 65.089 62.173 59.585 57.284 55.239 53.430 51.843 49.492 49.173 48.925 48.765 48.708 48.769 48.952 49.243 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 110.968 101.533 93.658 87.000 81.309 76.397 72.124 68.381 65.084 62.167 59.576 57.272 55.222 53.406 51.807 49.359 48.999 48.695 48.455 48.291 48.210 48.220 48.322 48.504 48.748 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 110.969 101.534 93.659 87.001 81.308 76.396 72.122 68.378 65.080 62.160 59.567 57.260 55.206 53.382 51.774 49.250 48.862 48.519 48.229 47.996 47.828 47.729 47.702 47.747 47.854 48.011 48.203 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 110.970 101.535 93.660 87.001 81.308 76.394 72.120 68.375 65.075 62.154 59.559 57.248 55.190 53.360 51.743 49.160 48.749 48.380 48.054 47.775 47.548 47.376 47.263 47.209 47.211 47.264 47.359 47.484 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 110.970 101.536 93.660 87.001 81.307 76.393 72.117 68.371 65.071 62.148 59.550 57.237 55.175 53.339 51.714 49.082 48.655 48.265 47.912 47.601 47.332 47.110 46.936 46.811 46.736 46.707 46.720 46.768 46.843 46.936 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 110.970 101.536 93.661 87.001 81.307 76.392 72.115 68.368 65.066 62.142 59.542 57.226 55.160 53.319 51.686 49.014 48.574 48.167 47.795 47.458 47.159 46.900 46.682 46.506 46.373 46.281 46.228 46.210 46.222 46.258 46.312 99999.999 99999.999 99999.999 99999.999 99999.999 110.971 101.537 93.661 87.001 81.306 76.390 72.113 68.365 65.061 62.135 59.534 57.215 55.146 53.300 51.659 48.954 48.503 48.083 47.695 47.339 47.017 46.729 46.478 46.264 46.086 45.946 45.841 45.770 45.728 45.712 45.718 45.740 45.775 99999.999 99999.999 99999.999 110.970 101.537 93.661 87.000 81.305 76.388 72.110 68.361 65.057 62.129 59.526 57.205 55.132 53.281 51.634 48.900 48.440 48.010 47.608 47.237 46.896 46.587 46.310 46.066 45.855 45.677 45.531 45.416 45.330 45.270 45.232 45.213 45.210 45.219 99999.999 99999.999 110.970 101.537 93.661 87.000 81.304 76.387 72.107 68.358 65.052 62.123 59.518 57.195 55.118 53.264 51.610 48.852 48.384 47.944 47.532 47.148 46.793 46.466 46.169 45.901 45.663 45.456 45.277 45.127 45.004 44.906 44.831 44.776 44.737 44.713 44.701 44.698 110.970 101.537 93.661 86.999 81.302 76.385 72.105 68.354 65.047 62.117 59.511 57.185 55.105 53.246 51.586 48.807 48.333 47.886 47.465 47.070 46.702 46.361 46.048 45.761 45.502 45.270 45.065 44.887 44.733 44.604 44.497 44.409 44.340 44.286 44.245 44.215 110.958 101.529 93.651 86.986 81.285 76.361 72.075 68.316 65.000 62.060 59.439 57.096 54.995 53.106 51.406 48.501 47.990 47.502 47.034 46.587 46.159 45.751 45.362 44.990 44.637 44.300 43.981 43.678 43.391 43.119 42.862 42.619 42.390 42.175 41.972 41.781 110.936 101.510 93.631 86.964 81.258 76.331 72.039 68.275 64.952 62.003 59.374 57.020 54.904 52.998 51.277 48.311 47.785 47.280 46.794 46.326 45.877 45.445 45.030 44.632 44.249 43.880 43.527 43.187 42.861 42.548 42.248 41.959 41.683 41.417 41.163 40.918 110.905 101.482 93.603 86.934 81.226 76.295 71.999 68.230 64.903 61.948 59.312 56.949 54.824 52.907 51.172 48.170 47.636 47.121 46.625 46.147 45.686 45.243 44.815 44.403 44.005 43.622 43.253 42.897 42.553 42.222 41.902 41.594 41.296 41.009 40.732 40.465 110.867 101.448 93.569 86.899 81.189 76.255 71.956 68.184 64.852 61.893 59.251 56.883 54.751 52.825 51.081 48.056 47.515 46.994 46.492 46.008 45.540 45.089 44.654 44.234 43.828 43.436 43.057 42.692 42.338 41.997 41.667 41.348 41.039 40.741 40.452 40.173 110.824 101.409 93.531 86.859 81.148 76.212 71.911 68.135 64.800 61.838 59.192 56.819 54.682 52.750 50.999 47.956 47.412 46.887 46.381 45.892 45.420 44.964 44.523 44.098 43.686 43.289 42.905 42.533 42.173 41.825 41.489 41.163 40.848 40.542 40.246 39.960 110.776 101.366 93.488 86.817 81.104 76.167 71.864 68.086 64.748 61.782 59.133 56.757 54.615 52.679 50.923 47.868 47.321 46.793 46.283 45.791 45.315 44.856 44.412 43.983 43.568 43.166 42.778 42.402 42.038 41.686 41.345 41.014 40.694 40.384 40.084 39.792 110.725 101.319 93.443 86.771 81.058 76.120 71.815 68.036 64.696 61.728 59.076 56.696 54.551 52.612 50.851 47.786 47.237 46.707 46.195 45.700 45.222 44.760 44.314 43.882 43.464 43.059 42.668 42.289 41.922 41.567 41.223 40.889 40.566 40.252 39.948 39.654 99999.999 101.269 93.395 86.724 81.011 76.071 71.765 67.984 64.643 61.673 59.019 56.637 54.489 52.546 50.783 47.710 47.159 46.627 46.114 45.617 45.137 44.673 44.225 43.790 43.370 42.964 42.570 42.189 41.820 41.462 41.116 40.780 40.454 40.138 39.832 39.535 MnO4-2 MnO4(-2) P-T:All Charge =-2. Radius(Å) = 3.00 Alk. = 0.000 Ref: Shock07 4 -4.000 1 1.000 14 2.000 2 1.000 31 34.890 32.341 30.410 28.923 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 34.890 32.341 30.410 28.923 27.774 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 34.889 32.341 30.409 28.922 27.773 26.890 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 34.888 32.339 30.408 28.921 27.772 26.889 26.220 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 34.886 32.337 30.406 28.919 27.770 26.887 26.218 25.728 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 34.882 32.334 30.403 28.916 27.767 26.884 26.215 25.724 25.387 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 34.877 32.329 30.398 28.911 27.762 26.879 26.209 25.718 25.381 25.181 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 34.869 32.322 30.391 28.904 27.755 26.872 26.202 25.710 25.371 25.171 25.103 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 34.858 32.312 30.381 28.895 27.746 26.862 26.192 25.699 25.359 25.156 25.084 25.157 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 34.844 32.298 30.368 28.882 27.733 26.849 26.178 25.684 25.342 25.136 25.059 25.122 25.366 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 34.825 32.280 30.351 28.866 27.716 26.832 26.160 25.665 25.320 25.110 25.028 25.079 25.296 25.802 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 34.800 32.257 30.329 28.844 27.695 26.809 26.137 25.640 25.293 25.078 24.988 25.026 25.215 25.638 26.710 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 34.781 32.239 30.312 28.827 27.678 26.792 26.119 25.621 25.271 25.054 24.958 24.987 25.158 25.533 26.353 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 34.753 32.213 30.287 28.803 27.654 26.768 26.093 25.593 25.241 25.019 24.917 24.933 25.082 25.406 26.040 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 34.725 32.187 30.262 28.779 27.630 26.743 26.068 25.566 25.212 24.985 24.877 24.883 25.013 25.298 25.823 32.219 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 34.697 32.161 30.238 28.754 27.606 26.719 26.043 25.540 25.182 24.953 24.838 24.835 24.949 25.203 25.654 28.544 30.500 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 34.668 32.135 30.213 28.730 27.582 26.695 26.018 25.513 25.154 24.920 24.801 24.789 24.889 25.117 25.514 27.537 28.482 29.903 31.962 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 34.640 32.109 30.188 28.706 27.557 26.670 25.992 25.487 25.125 24.889 24.764 24.745 24.833 25.040 25.395 26.996 27.620 28.459 29.601 31.109 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 34.611 32.082 30.162 28.681 27.533 26.646 25.968 25.461 25.097 24.858 24.729 24.703 24.780 24.968 25.290 26.632 27.103 27.697 28.456 29.424 30.626 32.040 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 34.583 32.056 30.137 28.657 27.509 26.622 25.943 25.435 25.069 24.827 24.694 24.662 24.729 24.902 25.196 26.360 26.741 27.204 27.771 28.465 29.311 30.319 31.472 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 34.554 32.029 30.112 28.633 27.485 26.598 25.918 25.409 25.042 24.797 24.660 24.622 24.681 24.839 25.111 26.142 26.465 26.847 27.300 27.840 28.482 29.237 30.109 31.085 32.140 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 34.525 32.003 30.087 28.608 27.461 26.573 25.893 25.383 25.015 24.767 24.627 24.584 24.634 24.781 25.032 25.961 26.243 26.569 26.949 27.391 27.906 28.503 29.187 29.959 30.807 31.716 32.663 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 34.496 31.976 30.061 28.584 27.437 26.549 25.869 25.358 24.988 24.738 24.594 24.546 24.589 24.725 24.959 25.807 26.057 26.343 26.671 27.047 27.477 27.969 28.527 29.154 29.847 30.599 31.398 32.227 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 34.467 31.949 30.036 28.559 27.413 26.525 25.844 25.332 24.961 24.709 24.562 24.509 24.546 24.672 24.890 25.671 25.897 26.153 26.442 26.770 27.141 27.559 28.029 28.553 29.132 29.763 30.439 31.152 31.889 32.641 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 34.437 31.922 30.011 28.535 27.389 26.501 25.820 25.307 24.934 24.681 24.531 24.474 24.504 24.621 24.826 25.550 25.757 25.989 26.249 26.540 26.867 27.231 27.637 28.086 28.580 29.119 29.698 30.313 30.956 31.620 32.296 99999.999 99999.999 99999.999 99999.999 99999.999 34.408 31.895 29.985 28.510 27.365 26.477 25.796 25.282 24.908 24.652 24.500 24.439 24.464 24.572 24.765 25.441 25.632 25.844 26.081 26.344 26.636 26.960 27.317 27.711 28.141 28.608 29.111 29.647 30.211 30.798 31.402 32.015 32.632 99999.999 99999.999 99999.999 34.379 31.868 29.960 28.486 27.341 26.453 25.772 25.257 24.882 24.625 24.469 24.405 24.424 24.525 24.707 25.342 25.519 25.716 25.933 26.174 26.439 26.730 27.050 27.400 27.781 28.193 28.636 29.108 29.607 30.129 30.668 31.221 31.782 32.347 99999.999 99999.999 34.349 31.841 29.934 28.461 27.317 26.430 25.748 25.233 24.856 24.597 24.439 24.371 24.386 24.480 24.652 25.251 25.416 25.599 25.801 26.023 26.266 26.532 26.822 27.137 27.479 27.847 28.243 28.664 29.109 29.575 30.060 30.560 31.070 31.587 32.106 32.625 34.319 31.814 29.909 28.436 27.293 26.406 25.724 25.208 24.831 24.570 24.410 24.338 24.349 24.436 24.599 25.166 25.322 25.493 25.682 25.888 26.113 26.357 26.623 26.911 27.221 27.555 27.911 28.290 28.691 29.112 29.550 30.004 30.469 30.942 31.421 31.901 34.020 31.540 29.651 28.190 27.053 26.169 25.487 24.968 24.583 24.310 24.133 24.038 24.015 24.058 24.161 24.536 24.637 24.747 24.865 24.992 25.127 25.272 25.424 25.586 25.756 25.935 26.122 26.318 26.522 26.734 26.954 27.182 27.417 27.658 27.906 28.159 33.715 31.263 29.392 27.943 26.815 25.936 25.255 24.735 24.347 24.067 23.880 23.771 23.729 23.747 23.819 24.103 24.180 24.264 24.354 24.450 24.553 24.661 24.775 24.894 25.019 25.149 25.285 25.426 25.571 25.722 25.877 26.036 26.199 26.367 26.538 26.713 33.407 30.984 29.132 27.697 26.577 25.705 25.028 24.509 24.120 23.837 23.643 23.525 23.472 23.474 23.526 23.757 23.822 23.891 23.966 24.046 24.131 24.221 24.315 24.414 24.517 24.624 24.735 24.850 24.969 25.091 25.216 25.345 25.477 25.612 25.749 25.889 33.096 30.704 28.872 27.451 26.342 25.476 24.804 24.288 23.899 23.615 23.418 23.294 23.233 23.226 23.265 23.462 23.518 23.579 23.645 23.715 23.789 23.868 23.950 24.037 24.127 24.221 24.318 24.418 24.521 24.628 24.737 24.849 24.963 25.080 25.199 25.321 32.783 30.423 28.612 27.205 26.107 25.250 24.584 24.072 23.684 23.400 23.202 23.075 23.009 22.995 23.026 23.200 23.250 23.305 23.364 23.428 23.495 23.567 23.641 23.720 23.802 23.887 23.975 24.066 24.160 24.256 24.355 24.456 24.560 24.666 24.774 24.884 32.467 30.141 28.352 26.961 25.874 25.026 24.366 23.858 23.474 23.191 22.992 22.864 22.795 22.777 22.802 22.960 23.006 23.057 23.112 23.171 23.234 23.300 23.370 23.443 23.519 23.598 23.680 23.764 23.852 23.942 24.034 24.128 24.225 24.323 24.424 24.526 32.150 29.859 28.092 26.718 25.643 24.804 24.151 23.648 23.268 22.987 22.789 22.660 22.590 22.569 22.590 22.737 22.780 22.828 22.880 22.936 22.995 23.058 23.124 23.193 23.265 23.340 23.418 23.498 23.581 23.666 23.753 23.842 23.934 24.027 24.123 24.220 99999.999 29.577 27.833 26.475 25.413 24.583 23.938 23.441 23.065 22.787 22.590 22.462 22.391 22.369 22.387 22.527 22.568 22.614 22.664 22.717 22.774 22.834 22.897 22.964 23.033 23.105 23.179 23.256 23.336 23.418 23.501 23.587 23.675 23.765 23.857 23.950 MnCl+ MnCl(+) P-T:All Charge = 1. Radius(Å) = 2.31 Alk. = 0.000 Ref: Shock07 2 1.000 3 1.000 14 0.387 0.139 -0.157 -0.472 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.387 0.139 -0.157 -0.472 -0.797 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.387 0.139 -0.157 -0.472 -0.797 -1.130 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.387 0.139 -0.157 -0.472 -0.797 -1.130 -1.471 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.388 0.139 -0.156 -0.471 -0.796 -1.129 -1.470 -1.822 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.389 0.140 -0.156 -0.470 -0.795 -1.128 -1.469 -1.820 -2.185 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.390 0.141 -0.154 -0.469 -0.794 -1.126 -1.466 -1.817 -2.182 -2.566 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.392 0.143 -0.153 -0.467 -0.791 -1.123 -1.463 -1.813 -2.176 -2.559 -2.973 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.394 0.145 -0.150 -0.465 -0.788 -1.120 -1.459 -1.808 -2.169 -2.550 -2.960 -3.417 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.398 0.148 -0.147 -0.461 -0.784 -1.115 -1.453 -1.800 -2.160 -2.538 -2.943 -3.393 -3.909 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.402 0.152 -0.143 -0.457 -0.779 -1.109 -1.445 -1.791 -2.148 -2.522 -2.922 -3.362 -3.863 -4.460 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.407 0.157 -0.138 -0.451 -0.773 -1.101 -1.436 -1.779 -2.133 -2.503 -2.896 -3.324 -3.806 -4.374 -5.116 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.411 0.160 -0.135 -0.447 -0.768 -1.095 -1.429 -1.770 -2.122 -2.488 -2.876 -3.296 -3.765 -4.311 -5.030 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.416 0.165 -0.130 -0.441 -0.761 -1.087 -1.419 -1.757 -2.106 -2.468 -2.849 -3.258 -3.708 -4.226 -4.897 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.421 0.170 -0.125 -0.436 -0.755 -1.079 -1.409 -1.745 -2.091 -2.448 -2.823 -3.222 -3.656 -4.147 -4.770 -4.684 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.425 0.174 -0.120 -0.430 -0.748 -1.071 -1.399 -1.734 -2.076 -2.430 -2.798 -3.188 -3.607 -4.074 -4.651 -4.985 -5.013 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.430 0.178 -0.115 -0.425 -0.742 -1.064 -1.390 -1.722 -2.062 -2.412 -2.775 -3.156 -3.562 -4.007 -4.542 -5.015 -5.126 -5.220 -5.370 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.434 0.182 -0.111 -0.420 -0.736 -1.057 -1.381 -1.711 -2.048 -2.394 -2.752 -3.126 -3.520 -3.946 -4.444 -4.992 -5.129 -5.257 -5.384 -5.545 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.437 0.186 -0.107 -0.415 -0.731 -1.050 -1.373 -1.701 -2.035 -2.378 -2.731 -3.097 -3.481 -3.890 -4.355 -4.953 -5.100 -5.242 -5.382 -5.526 -5.696 -5.923 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.441 0.190 -0.103 -0.411 -0.725 -1.043 -1.365 -1.691 -2.022 -2.362 -2.710 -3.070 -3.444 -3.838 -4.275 -4.909 -5.059 -5.207 -5.354 -5.501 -5.655 -5.829 -6.038 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.444 0.193 -0.099 -0.406 -0.720 -1.036 -1.357 -1.681 -2.010 -2.346 -2.691 -3.045 -3.411 -3.792 -4.205 -4.865 -5.015 -5.165 -5.314 -5.464 -5.616 -5.775 -5.949 -6.147 -6.376 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.447 0.196 -0.095 -0.402 -0.714 -1.030 -1.349 -1.671 -1.998 -2.331 -2.672 -3.021 -3.379 -3.749 -4.142 -4.820 -4.969 -5.119 -5.269 -5.419 -5.571 -5.726 -5.888 -6.060 -6.248 -6.457 -6.686 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.450 0.199 -0.092 -0.398 -0.709 -1.024 -1.341 -1.661 -1.986 -2.317 -2.654 -2.998 -3.350 -3.711 -4.087 -4.777 -4.925 -5.073 -5.222 -5.372 -5.523 -5.676 -5.832 -5.994 -6.163 -6.343 -6.536 -6.741 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.453 0.202 -0.088 -0.394 -0.704 -1.018 -1.334 -1.652 -1.975 -2.303 -2.637 -2.977 -3.323 -3.676 -4.039 -4.735 -4.881 -5.027 -5.175 -5.324 -5.474 -5.625 -5.778 -5.934 -6.095 -6.260 -6.433 -6.613 -6.799 -6.990 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.455 0.205 -0.085 -0.390 -0.700 -1.012 -1.327 -1.643 -1.964 -2.290 -2.620 -2.956 -3.297 -3.644 -3.997 -4.694 -4.838 -4.983 -5.129 -5.276 -5.424 -5.574 -5.724 -5.877 -6.032 -6.190 -6.352 -6.517 -6.686 -6.858 -7.031 99999.999 99999.999 99999.999 99999.999 99999.999 0.457 0.207 -0.082 -0.386 -0.695 -1.006 -1.320 -1.635 -1.954 -2.276 -2.604 -2.937 -3.274 -3.615 -3.961 -4.654 -4.796 -4.940 -5.084 -5.229 -5.375 -5.523 -5.671 -5.821 -5.973 -6.126 -6.281 -6.438 -6.597 -6.757 -6.917 -7.076 -7.231 99999.999 99999.999 99999.999 0.459 0.210 -0.079 -0.382 -0.691 -1.001 -1.313 -1.626 -1.943 -2.264 -2.589 -2.918 -3.251 -3.588 -3.928 -4.616 -4.756 -4.898 -5.040 -5.183 -5.328 -5.473 -5.620 -5.767 -5.916 -6.066 -6.217 -6.368 -6.521 -6.673 -6.825 -6.976 -7.123 -7.265 99999.999 99999.999 0.460 0.212 -0.076 -0.379 -0.686 -0.996 -1.306 -1.618 -1.933 -2.252 -2.574 -2.900 -3.230 -3.563 -3.898 -4.579 -4.718 -4.857 -4.997 -5.139 -5.281 -5.425 -5.569 -5.714 -5.861 -6.008 -6.156 -6.304 -6.452 -6.600 -6.747 -6.891 -7.033 -7.171 -7.304 -7.429 0.462 0.214 -0.074 -0.375 -0.682 -0.990 -1.300 -1.610 -1.923 -2.240 -2.559 -2.883 -3.210 -3.539 -3.871 -4.544 -4.680 -4.818 -4.956 -5.096 -5.236 -5.378 -5.520 -5.663 -5.807 -5.952 -6.097 -6.242 -6.388 -6.532 -6.675 -6.817 -6.955 -7.090 -7.220 -7.345 0.466 0.227 -0.054 -0.348 -0.647 -0.946 -1.244 -1.542 -1.839 -2.136 -2.435 -2.734 -3.035 -3.336 -3.638 -4.243 -4.365 -4.487 -4.610 -4.733 -4.856 -4.980 -5.105 -5.230 -5.356 -5.482 -5.609 -5.736 -5.863 -5.990 -6.117 -6.244 -6.371 -6.496 -6.621 -6.744 0.454 0.228 -0.044 -0.331 -0.622 -0.913 -1.202 -1.488 -1.773 -2.055 -2.337 -2.619 -2.900 -3.180 -3.459 -4.015 -4.126 -4.237 -4.348 -4.460 -4.571 -4.683 -4.795 -4.907 -5.020 -5.133 -5.246 -5.359 -5.473 -5.587 -5.702 -5.816 -5.931 -6.046 -6.161 -6.276 0.428 0.220 -0.042 -0.321 -0.605 -0.888 -1.169 -1.446 -1.720 -1.991 -2.260 -2.526 -2.791 -3.054 -3.316 -3.833 -3.936 -4.039 -4.142 -4.245 -4.347 -4.450 -4.552 -4.655 -4.758 -4.861 -4.964 -5.067 -5.171 -5.275 -5.378 -5.483 -5.587 -5.692 -5.797 -5.902 0.393 0.204 -0.048 -0.318 -0.595 -0.871 -1.144 -1.413 -1.678 -1.939 -2.196 -2.451 -2.702 -2.951 -3.198 -3.685 -3.781 -3.877 -3.973 -4.069 -4.165 -4.260 -4.355 -4.451 -4.546 -4.641 -4.737 -4.832 -4.927 -5.023 -5.119 -5.215 -5.311 -5.407 -5.504 -5.601 0.350 0.181 -0.059 -0.321 -0.590 -0.859 -1.125 -1.387 -1.644 -1.896 -2.144 -2.388 -2.629 -2.866 -3.100 -3.561 -3.652 -3.743 -3.833 -3.923 -4.013 -4.103 -4.192 -4.281 -4.371 -4.460 -4.549 -4.638 -4.727 -4.816 -4.905 -4.994 -5.084 -5.173 -5.263 -5.353 0.300 0.153 -0.075 -0.328 -0.590 -0.852 -1.111 -1.367 -1.617 -1.861 -2.101 -2.336 -2.567 -2.794 -3.018 -3.456 -3.543 -3.629 -3.714 -3.800 -3.885 -3.970 -4.054 -4.138 -4.223 -4.307 -4.391 -4.474 -4.558 -4.642 -4.726 -4.810 -4.894 -4.978 -5.062 -5.146 0.244 0.121 -0.095 -0.339 -0.593 -0.849 -1.102 -1.351 -1.595 -1.833 -2.065 -2.292 -2.515 -2.733 -2.948 -3.367 -3.450 -3.532 -3.613 -3.694 -3.775 -3.856 -3.936 -4.017 -4.097 -4.176 -4.256 -4.335 -4.415 -4.494 -4.574 -4.653 -4.732 -4.812 -4.892 -4.971 99999.999 0.086 -0.118 -0.354 -0.601 -0.850 -1.097 -1.340 -1.577 -1.809 -2.035 -2.256 -2.471 -2.682 -2.888 -3.290 -3.369 -3.448 -3.526 -3.604 -3.681 -3.758 -3.835 -3.912 -3.988 -4.064 -4.140 -4.216 -4.292 -4.367 -4.443 -4.519 -4.594 -4.670 -4.746 -4.822 MnSO4,aq MnSO4(0) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 2 1.000 14 1.000 4 -1.803 -1.913 -2.077 -2.264 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.803 -1.913 -2.077 -2.264 -2.469 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.803 -1.913 -2.077 -2.264 -2.468 -2.691 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.803 -1.913 -2.076 -2.264 -2.468 -2.690 -2.935 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.802 -1.912 -2.076 -2.263 -2.467 -2.689 -2.933 -3.205 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.800 -1.911 -2.075 -2.262 -2.466 -2.688 -2.931 -3.202 -3.509 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.798 -1.910 -2.074 -2.261 -2.464 -2.685 -2.928 -3.198 -3.503 -3.855 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.795 -1.908 -2.072 -2.259 -2.462 -2.682 -2.924 -3.192 -3.495 -3.844 -4.262 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.791 -1.906 -2.070 -2.257 -2.459 -2.678 -2.918 -3.184 -3.484 -3.828 -4.239 -4.751 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.786 -1.903 -2.068 -2.254 -2.455 -2.672 -2.910 -3.173 -3.469 -3.808 -4.211 -4.707 -5.347 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.779 -1.899 -2.064 -2.250 -2.449 -2.665 -2.900 -3.160 -3.451 -3.783 -4.174 -4.652 -5.260 -6.084 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.771 -1.894 -2.060 -2.245 -2.443 -2.656 -2.888 -3.143 -3.428 -3.751 -4.129 -4.585 -5.157 -5.915 -7.090 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.765 -1.891 -2.057 -2.241 -2.438 -2.650 -2.879 -3.130 -3.411 -3.728 -4.096 -4.536 -5.081 -5.794 -6.883 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.757 -1.887 -2.054 -2.237 -2.432 -2.640 -2.866 -3.113 -3.387 -3.696 -4.051 -4.470 -4.980 -5.634 -6.606 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.749 -1.883 -2.050 -2.232 -2.426 -2.632 -2.854 -3.096 -3.365 -3.665 -4.008 -4.408 -4.887 -5.488 -6.357 -6.898 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.741 -1.879 -2.047 -2.228 -2.420 -2.624 -2.843 -3.081 -3.343 -3.636 -3.967 -4.349 -4.800 -5.355 -6.132 -6.683 -7.002 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.735 -1.876 -2.044 -2.225 -2.415 -2.616 -2.832 -3.066 -3.323 -3.608 -3.929 -4.295 -4.720 -5.234 -5.930 -6.548 -6.804 -7.128 -7.680 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.728 -1.873 -2.042 -2.222 -2.410 -2.609 -2.821 -3.051 -3.303 -3.581 -3.892 -4.244 -4.647 -5.123 -5.749 -6.413 -6.652 -6.917 -7.241 -7.700 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.722 -1.870 -2.040 -2.219 -2.406 -2.602 -2.812 -3.038 -3.284 -3.556 -3.858 -4.196 -4.578 -5.023 -5.587 -6.286 -6.511 -6.753 -7.023 -7.343 -7.754 -8.309 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.717 -1.868 -2.038 -2.217 -2.402 -2.596 -2.802 -3.025 -3.266 -3.532 -3.825 -4.151 -4.515 -4.931 -5.443 -6.169 -6.381 -6.608 -6.852 -7.123 -7.436 -7.815 -8.286 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.712 -1.867 -2.037 -2.214 -2.398 -2.590 -2.794 -3.012 -3.249 -3.509 -3.794 -4.109 -4.457 -4.849 -5.315 -6.060 -6.262 -6.475 -6.702 -6.947 -7.216 -7.521 -7.874 -8.290 -8.778 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.707 -1.865 -2.036 -2.213 -2.395 -2.585 -2.785 -3.000 -3.233 -3.487 -3.765 -4.069 -4.404 -4.774 -5.202 -5.958 -6.151 -6.353 -6.567 -6.794 -7.038 -7.304 -7.598 -7.930 -8.305 -8.727 -9.194 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.703 -1.864 -2.035 -2.211 -2.392 -2.580 -2.777 -2.989 -3.217 -3.466 -3.737 -4.032 -4.354 -4.706 -5.104 -5.863 -6.048 -6.240 -6.443 -6.656 -6.882 -7.124 -7.385 -7.669 -7.980 -8.322 -8.696 -9.098 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.700 -1.863 -2.035 -2.210 -2.389 -2.575 -2.770 -2.978 -3.202 -3.446 -3.710 -3.997 -4.308 -4.645 -5.018 -5.774 -5.951 -6.135 -6.328 -6.530 -6.742 -6.966 -7.205 -7.459 -7.732 -8.026 -8.341 -8.676 -9.029 -9.394 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.696 -1.863 -2.034 -2.209 -2.387 -2.571 -2.763 -2.968 -3.188 -3.426 -3.685 -3.964 -4.266 -4.590 -4.942 -5.690 -5.860 -6.036 -6.221 -6.413 -6.614 -6.825 -7.047 -7.281 -7.528 -7.790 -8.066 -8.358 -8.662 -8.976 -9.295 99999.999 99999.999 99999.999 99999.999 99999.999 -1.693 -1.863 -2.035 -2.208 -2.385 -2.566 -2.756 -2.958 -3.174 -3.408 -3.661 -3.933 -4.226 -4.539 -4.877 -5.610 -5.774 -5.944 -6.120 -6.304 -6.495 -6.695 -6.904 -7.122 -7.351 -7.591 -7.841 -8.102 -8.373 -8.651 -8.933 -9.216 -9.496 99999.999 99999.999 99999.999 -1.691 -1.863 -2.035 -2.208 -2.383 -2.563 -2.750 -2.948 -3.161 -3.390 -3.638 -3.904 -4.189 -4.493 -4.818 -5.535 -5.693 -5.856 -6.026 -6.202 -6.385 -6.575 -6.773 -6.979 -7.194 -7.417 -7.648 -7.887 -8.134 -8.386 -8.641 -8.897 -9.151 -9.399 99999.999 99999.999 -1.688 -1.863 -2.036 -2.208 -2.381 -2.559 -2.744 -2.939 -3.148 -3.373 -3.615 -3.876 -4.154 -4.450 -4.766 -5.463 -5.616 -5.773 -5.937 -6.106 -6.281 -6.463 -6.652 -6.847 -7.050 -7.260 -7.477 -7.700 -7.928 -8.161 -8.396 -8.633 -8.867 -9.096 -9.318 -9.530 -1.686 -1.864 -2.036 -2.208 -2.380 -2.556 -2.739 -2.931 -3.136 -3.357 -3.594 -3.849 -4.121 -4.410 -4.717 -5.395 -5.542 -5.695 -5.852 -6.015 -6.184 -6.358 -6.539 -6.725 -6.918 -7.117 -7.322 -7.532 -7.746 -7.964 -8.185 -8.405 -8.625 -8.840 -9.049 -9.250 -1.685 -1.885 -2.058 -2.221 -2.381 -2.539 -2.700 -2.866 -3.040 -3.224 -3.420 -3.627 -3.847 -4.078 -4.321 -4.846 -4.957 -5.072 -5.188 -5.308 -5.431 -5.557 -5.685 -5.817 -5.952 -6.090 -6.230 -6.374 -6.519 -6.668 -6.817 -6.969 -7.122 -7.275 -7.428 -7.581 -1.712 -1.928 -2.100 -2.255 -2.401 -2.545 -2.687 -2.832 -2.980 -3.135 -3.298 -3.469 -3.649 -3.838 -4.035 -4.456 -4.544 -4.634 -4.726 -4.820 -4.916 -5.013 -5.113 -5.214 -5.318 -5.424 -5.531 -5.641 -5.753 -5.867 -5.982 -6.100 -6.219 -6.339 -6.461 -6.584 -1.761 -1.988 -2.157 -2.303 -2.438 -2.567 -2.693 -2.819 -2.947 -3.078 -3.214 -3.356 -3.504 -3.659 -3.820 -4.162 -4.233 -4.306 -4.380 -4.455 -4.532 -4.610 -4.690 -4.771 -4.853 -4.937 -5.023 -5.110 -5.199 -5.289 -5.381 -5.475 -5.570 -5.667 -5.765 -5.865 -1.827 -2.063 -2.228 -2.365 -2.488 -2.604 -2.715 -2.824 -2.933 -3.044 -3.157 -3.275 -3.396 -3.523 -3.655 -3.933 -3.992 -4.051 -4.111 -4.172 -4.234 -4.297 -4.362 -4.427 -4.494 -4.562 -4.631 -4.701 -4.773 -4.847 -4.921 -4.997 -5.075 -5.153 -5.234 -5.315 -1.907 -2.150 -2.310 -2.437 -2.549 -2.652 -2.749 -2.843 -2.936 -3.029 -3.123 -3.219 -3.318 -3.421 -3.528 -3.753 -3.801 -3.849 -3.897 -3.947 -3.997 -4.049 -4.101 -4.154 -4.208 -4.264 -4.320 -4.377 -4.436 -4.496 -4.557 -4.619 -4.683 -4.748 -4.814 -4.881 -1.999 -2.247 -2.401 -2.519 -2.619 -2.709 -2.793 -2.873 -2.951 -3.028 -3.105 -3.183 -3.262 -3.344 -3.430 -3.610 -3.648 -3.687 -3.726 -3.766 -3.807 -3.848 -3.890 -3.934 -3.978 -4.022 -4.068 -4.115 -4.163 -4.212 -4.262 -4.313 -4.366 -4.419 -4.474 -4.530 -2.099 -2.351 -2.500 -2.608 -2.697 -2.775 -2.846 -2.913 -2.977 -3.040 -3.101 -3.163 -3.225 -3.289 -3.355 -3.497 -3.527 -3.557 -3.588 -3.620 -3.652 -3.685 -3.719 -3.754 -3.789 -3.825 -3.862 -3.900 -3.939 -3.979 -4.021 -4.063 -4.106 -4.151 -4.196 -4.243 99999.999 -2.461 -2.605 -2.705 -2.782 -2.847 -2.907 -2.961 -3.012 -3.061 -3.109 -3.156 -3.203 -3.251 -3.300 -3.407 -3.430 -3.453 -3.477 -3.501 -3.527 -3.552 -3.579 -3.606 -3.634 -3.663 -3.693 -3.723 -3.755 -3.787 -3.821 -3.855 -3.891 -3.928 -3.966 -4.005 HMoO4- HMoO4(-1) P-T:All Charge =-1. Radius(Å) = 3.00 Alk. = 0.000 Ref: Shock07 2 1.000 1 1.000 29 -4.405 -4.398 -4.504 -4.672 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.405 -4.398 -4.504 -4.672 -4.882 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.405 -4.398 -4.503 -4.672 -4.882 -5.122 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.405 -4.397 -4.503 -4.671 -4.881 -5.122 -5.387 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.404 -4.397 -4.502 -4.670 -4.880 -5.120 -5.385 -5.673 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.404 -4.395 -4.500 -4.669 -4.878 -5.118 -5.383 -5.670 -5.980 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.403 -4.393 -4.498 -4.666 -4.875 -5.115 -5.380 -5.667 -5.975 -6.310 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.402 -4.391 -4.495 -4.662 -4.871 -5.111 -5.375 -5.661 -5.969 -6.302 -6.668 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.400 -4.387 -4.490 -4.657 -4.866 -5.105 -5.368 -5.654 -5.960 -6.292 -6.655 -7.065 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.398 -4.382 -4.484 -4.650 -4.858 -5.097 -5.359 -5.644 -5.949 -6.278 -6.638 -7.041 -7.511 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.395 -4.376 -4.476 -4.642 -4.849 -5.086 -5.348 -5.631 -5.934 -6.260 -6.615 -7.011 -7.466 -8.029 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.392 -4.368 -4.466 -4.630 -4.837 -5.073 -5.333 -5.615 -5.916 -6.238 -6.588 -6.973 -7.412 -7.941 -8.694 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.390 -4.362 -4.459 -4.622 -4.827 -5.063 -5.322 -5.602 -5.902 -6.222 -6.567 -6.946 -7.373 -7.880 -8.571 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.387 -4.354 -4.448 -4.610 -4.814 -5.049 -5.307 -5.585 -5.882 -6.198 -6.538 -6.908 -7.320 -7.799 -8.426 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.384 -4.345 -4.438 -4.598 -4.801 -5.035 -5.291 -5.568 -5.862 -6.176 -6.511 -6.873 -7.271 -7.726 -8.302 -9.642 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.382 -4.338 -4.427 -4.587 -4.789 -5.021 -5.277 -5.551 -5.844 -6.154 -6.484 -6.839 -7.225 -7.659 -8.193 -9.103 -9.530 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.379 -4.330 -4.417 -4.575 -4.777 -5.008 -5.262 -5.535 -5.825 -6.133 -6.459 -6.807 -7.182 -7.598 -8.096 -8.927 -9.206 -9.568 -10.096 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.377 -4.322 -4.408 -4.564 -4.764 -4.995 -5.248 -5.519 -5.808 -6.112 -6.434 -6.776 -7.142 -7.542 -8.009 -8.808 -9.041 -9.309 -9.636 -10.059 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.375 -4.315 -4.398 -4.553 -4.753 -4.982 -5.234 -5.504 -5.790 -6.092 -6.411 -6.747 -7.104 -7.491 -7.930 -8.713 -8.923 -9.153 -9.412 -9.715 -10.082 -10.529 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.374 -4.308 -4.389 -4.543 -4.741 -4.969 -5.220 -5.489 -5.773 -6.073 -6.388 -6.719 -7.069 -7.443 -7.860 -8.632 -8.827 -9.035 -9.262 -9.513 -9.798 -10.128 -10.510 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.373 -4.301 -4.380 -4.532 -4.730 -4.957 -5.206 -5.474 -5.757 -6.054 -6.366 -6.692 -7.035 -7.399 -7.797 -8.562 -8.745 -8.939 -9.146 -9.369 -9.613 -9.883 -10.185 -10.524 -10.900 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.371 -4.295 -4.371 -4.522 -4.718 -4.945 -5.193 -5.459 -5.740 -6.036 -6.345 -6.667 -7.004 -7.359 -7.741 -8.498 -8.673 -8.856 -9.049 -9.254 -9.473 -9.709 -9.967 -10.248 -10.555 -10.887 -11.241 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.371 -4.288 -4.362 -4.512 -4.707 -4.933 -5.180 -5.445 -5.725 -6.018 -6.324 -6.643 -6.974 -7.321 -7.690 -8.439 -8.608 -8.783 -8.966 -9.158 -9.360 -9.575 -9.804 -10.049 -10.313 -10.595 -10.895 -11.209 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.370 -4.282 -4.353 -4.502 -4.696 -4.921 -5.167 -5.431 -5.709 -6.000 -6.304 -6.619 -6.946 -7.287 -7.645 -8.385 -8.549 -8.717 -8.892 -9.074 -9.264 -9.463 -9.673 -9.896 -10.131 -10.379 -10.641 -10.915 -11.198 -11.488 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.369 -4.276 -4.345 -4.492 -4.686 -4.909 -5.155 -5.417 -5.694 -5.983 -6.284 -6.597 -6.920 -7.255 -7.604 -8.335 -8.494 -8.657 -8.825 -8.999 -9.179 -9.367 -9.564 -9.769 -9.985 -10.210 -10.445 -10.690 -10.943 -11.202 -11.464 99999.999 99999.999 99999.999 99999.999 99999.999 -4.369 -4.270 -4.337 -4.483 -4.675 -4.898 -5.142 -5.404 -5.679 -5.967 -6.266 -6.575 -6.895 -7.225 -7.567 -8.288 -8.442 -8.601 -8.763 -8.931 -9.104 -9.283 -9.469 -9.662 -9.862 -10.071 -10.287 -10.511 -10.741 -10.977 -11.216 -11.456 -11.695 99999.999 99999.999 99999.999 -4.369 -4.265 -4.329 -4.474 -4.665 -4.887 -5.130 -5.390 -5.664 -5.950 -6.247 -6.554 -6.870 -7.196 -7.533 -8.244 -8.394 -8.548 -8.706 -8.868 -9.035 -9.207 -9.385 -9.568 -9.757 -9.953 -10.155 -10.362 -10.575 -10.793 -11.014 -11.236 -11.458 -11.679 99999.999 99999.999 -4.369 -4.259 -4.321 -4.464 -4.655 -4.876 -5.118 -5.377 -5.650 -5.934 -6.229 -6.534 -6.847 -7.170 -7.502 -8.201 -8.349 -8.499 -8.653 -8.811 -8.972 -9.138 -9.308 -9.484 -9.664 -9.850 -10.040 -10.236 -10.436 -10.639 -10.846 -11.054 -11.262 -11.469 -11.673 -11.873 -4.369 -4.254 -4.313 -4.455 -4.645 -4.865 -5.107 -5.365 -5.636 -5.919 -6.212 -6.514 -6.825 -7.144 -7.472 -8.161 -8.306 -8.453 -8.603 -8.757 -8.914 -9.074 -9.239 -9.408 -9.581 -9.758 -9.940 -10.125 -10.314 -10.507 -10.702 -10.898 -11.095 -11.291 -11.485 -11.676 -4.382 -4.209 -4.244 -4.373 -4.553 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-4.142 -4.288 -4.473 -4.683 -4.908 -5.142 -5.381 -5.625 -5.870 -6.117 -6.364 -6.611 -7.104 -7.202 -7.300 -7.398 -7.496 -7.594 -7.692 -7.790 -7.888 -7.985 -8.083 -8.180 -8.278 -8.376 -8.473 -8.571 -8.669 -8.767 -8.865 -8.963 -9.061 -4.607 -4.134 -4.042 -4.102 -4.238 -4.417 -4.622 -4.842 -5.072 -5.307 -5.545 -5.785 -6.026 -6.266 -6.506 -6.983 -7.078 -7.173 -7.267 -7.361 -7.456 -7.550 -7.644 -7.737 -7.831 -7.925 -8.018 -8.112 -8.205 -8.298 -8.392 -8.485 -8.578 -8.672 -8.765 -8.859 -4.672 -4.138 -4.020 -4.066 -4.193 -4.367 -4.567 -4.783 -5.008 -5.239 -5.473 -5.708 -5.943 -6.178 -6.412 -6.876 -6.968 -7.060 -7.151 -7.243 -7.334 -7.425 -7.516 -7.606 -7.697 -7.787 -7.877 -7.967 -8.057 -8.147 -8.237 -8.327 -8.417 -8.507 -8.596 -8.686 99999.999 -4.145 -4.002 -4.034 -4.153 -4.320 -4.515 -4.727 -4.949 -5.177 -5.407 -5.638 -5.868 -6.098 -6.327 -6.779 -6.869 -6.958 -7.048 -7.137 -7.225 -7.314 -7.402 -7.490 -7.578 -7.666 -7.753 -7.841 -7.928 -8.015 -8.102 -8.189 -8.276 -8.363 -8.450 -8.537 NH3,aq NH3(0) P-T:All Charge = 0. Radius(Å) = 9.99 Alk. = 1.000 Ref: Shock07 2 -1.000 1 1.000 32 10.069 9.241 8.538 7.931 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.069 9.241 8.538 7.931 7.401 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.069 9.241 8.538 7.931 7.401 6.933 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.070 9.241 8.538 7.931 7.401 6.933 6.516 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.070 9.242 8.539 7.932 7.402 6.934 6.516 6.140 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.071 9.243 8.539 7.932 7.402 6.934 6.517 6.141 5.799 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.072 9.244 8.540 7.933 7.403 6.935 6.517 6.142 5.800 5.487 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.074 9.245 8.542 7.935 7.405 6.936 6.519 6.143 5.802 5.489 5.199 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.076 9.248 8.544 7.937 7.407 6.938 6.521 6.145 5.803 5.491 5.202 4.931 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.079 9.250 8.546 7.939 7.409 6.941 6.523 6.147 5.806 5.493 5.205 4.934 4.677 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.083 9.254 8.550 7.943 7.412 6.944 6.526 6.150 5.809 5.497 5.208 4.939 4.683 4.432 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.089 9.259 8.555 7.947 7.416 6.948 6.530 6.154 5.813 5.501 5.213 4.945 4.690 4.443 4.186 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.093 9.263 8.558 7.950 7.420 6.951 6.533 6.157 5.816 5.505 5.217 4.949 4.696 4.451 4.202 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.099 9.269 8.563 7.955 7.424 6.955 6.538 6.162 5.821 5.509 5.222 4.955 4.703 4.462 4.220 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.105 9.274 8.568 7.960 7.429 6.960 6.542 6.166 5.825 5.514 5.227 4.961 4.710 4.471 4.235 3.744 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.111 9.279 8.574 7.965 7.434 6.964 6.546 6.170 5.830 5.519 5.232 4.966 4.717 4.480 4.248 3.825 3.712 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.117 9.285 8.579 7.970 7.438 6.969 6.551 6.175 5.834 5.523 5.237 4.972 4.724 4.489 4.260 3.851 3.760 3.659 3.538 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.123 9.290 8.584 7.975 7.443 6.973 6.555 6.179 5.838 5.528 5.242 4.977 4.730 4.496 4.271 3.868 3.783 3.696 3.602 3.497 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.129 9.296 8.589 7.979 7.447 6.978 6.559 6.183 5.843 5.532 5.246 4.982 4.736 4.504 4.281 3.881 3.800 3.718 3.633 3.544 3.449 3.346 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.134 9.301 8.594 7.984 7.452 6.982 6.563 6.187 5.847 5.536 5.251 4.987 4.741 4.511 4.290 3.892 3.813 3.734 3.654 3.572 3.488 3.399 3.305 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.140 9.306 8.599 7.989 7.456 6.986 6.568 6.192 5.851 5.541 5.256 4.992 4.747 4.517 4.299 3.902 3.825 3.748 3.670 3.592 3.513 3.432 3.348 3.261 3.171 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.146 9.312 8.604 7.993 7.461 6.991 6.572 6.196 5.855 5.545 5.260 4.997 4.752 4.523 4.307 3.911 3.835 3.759 3.684 3.608 3.532 3.455 3.377 3.297 3.216 3.132 3.048 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.152 9.317 8.609 7.998 7.465 6.995 6.576 6.200 5.860 5.549 5.264 5.002 4.757 4.529 4.314 3.920 3.844 3.769 3.695 3.621 3.547 3.473 3.399 3.324 3.247 3.170 3.092 3.013 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.158 9.323 8.614 8.003 7.470 6.999 6.580 6.204 5.864 5.553 5.269 5.006 4.762 4.535 4.320 3.927 3.852 3.779 3.705 3.633 3.561 3.489 3.416 3.344 3.271 3.198 3.125 3.051 2.976 2.903 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.163 9.328 8.619 8.008 7.474 7.004 6.584 6.208 5.868 5.557 5.273 5.011 4.767 4.540 4.327 3.935 3.860 3.787 3.715 3.643 3.572 3.502 3.431 3.361 3.291 3.221 3.150 3.080 3.009 2.939 2.870 99999.999 99999.999 99999.999 99999.999 99999.999 10.169 9.333 8.624 8.012 7.479 7.008 6.589 6.212 5.872 5.562 5.277 5.015 4.772 4.545 4.332 3.942 3.868 3.795 3.723 3.653 3.583 3.513 3.444 3.376 3.307 3.239 3.171 3.103 3.035 2.968 2.901 2.835 2.770 99999.999 99999.999 99999.999 10.175 9.338 8.629 8.017 7.483 7.012 6.593 6.216 5.876 5.566 5.281 5.019 4.776 4.550 4.338 3.948 3.875 3.803 3.731 3.661 3.592 3.524 3.456 3.388 3.321 3.255 3.189 3.123 3.057 2.992 2.927 2.864 2.801 2.739 99999.999 99999.999 10.181 9.344 8.634 8.022 7.487 7.016 6.597 6.220 5.880 5.570 5.286 5.024 4.781 4.555 4.343 3.955 3.881 3.810 3.739 3.669 3.601 3.533 3.466 3.400 3.334 3.269 3.204 3.139 3.076 3.012 2.949 2.887 2.826 2.766 2.706 2.648 10.186 9.349 8.638 8.026 7.492 7.020 6.601 6.224 5.884 5.574 5.290 5.028 4.785 4.559 4.348 3.961 3.888 3.816 3.746 3.677 3.609 3.542 3.476 3.410 3.345 3.281 3.217 3.154 3.092 3.030 2.968 2.908 2.848 2.789 2.731 2.674 10.243 9.401 8.687 8.072 7.535 7.062 6.641 6.264 5.923 5.612 5.329 5.068 4.826 4.602 4.393 4.013 3.942 3.873 3.805 3.738 3.673 3.609 3.547 3.485 3.425 3.365 3.307 3.249 3.192 3.137 3.082 3.028 2.974 2.922 2.870 2.820 10.299 9.453 8.735 8.117 7.578 7.103 6.680 6.301 5.960 5.649 5.365 5.104 4.864 4.640 4.432 4.056 3.986 3.918 3.851 3.786 3.722 3.659 3.598 3.538 3.479 3.421 3.365 3.309 3.254 3.201 3.148 3.096 3.045 2.995 2.946 2.897 10.353 9.503 8.782 8.161 7.619 7.142 6.718 6.338 5.996 5.684 5.400 5.139 4.899 4.676 4.468 4.094 4.024 3.956 3.890 3.826 3.763 3.701 3.640 3.581 3.523 3.466 3.411 3.356 3.303 3.250 3.198 3.148 3.098 3.049 3.001 2.954 10.408 9.553 8.828 8.204 7.661 7.181 6.756 6.374 6.030 5.718 5.434 5.172 4.932 4.709 4.502 4.128 4.059 3.992 3.926 3.862 3.799 3.738 3.678 3.619 3.561 3.505 3.450 3.396 3.343 3.291 3.240 3.190 3.141 3.093 3.046 2.999 10.461 9.603 8.874 8.248 7.701 7.220 6.793 6.410 6.065 5.752 5.466 5.205 4.964 4.741 4.534 4.161 4.092 4.024 3.959 3.895 3.832 3.771 3.711 3.653 3.596 3.540 3.485 3.432 3.379 3.328 3.277 3.228 3.179 3.132 3.085 3.039 10.514 9.652 8.920 8.290 7.741 7.258 6.829 6.445 6.098 5.784 5.498 5.236 4.994 4.771 4.564 4.191 4.122 4.055 3.990 3.926 3.863 3.802 3.743 3.685 3.628 3.572 3.518 3.464 3.412 3.361 3.311 3.261 3.213 3.166 3.119 3.074 10.567 9.701 8.965 8.333 7.781 7.296 6.865 6.479 6.132 5.817 5.529 5.266 5.025 4.801 4.594 4.220 4.151 4.084 4.019 3.955 3.893 3.832 3.773 3.714 3.658 3.602 3.548 3.495 3.442 3.391 3.341 3.292 3.244 3.197 3.151 3.105 99999.999 9.749 9.010 8.375 7.821 7.333 6.901 6.513 6.164 5.848 5.560 5.296 5.054 4.830 4.622 4.248 4.180 4.112 4.047 3.983 3.921 3.860 3.801 3.743 3.686 3.630 3.576 3.523 3.471 3.420 3.370 3.321 3.273 3.226 3.180 3.135 NH4+ NH4(1) P-T:All Charge = 1. Radius(Å) = 9.99 Alk. = 0.000 Ref: Shock07 2 1.000 1 1.000 48 -10.069 -9.241 -8.538 -7.931 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -10.069 -9.241 -8.538 -7.931 -7.401 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -10.069 -9.241 -8.538 -7.931 -7.401 -6.933 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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-4.545 -4.332 -3.942 -3.868 -3.795 -3.723 -3.653 -3.583 -3.513 -3.444 -3.376 -3.307 -3.239 -3.171 -3.103 -3.035 -2.968 -2.901 -2.835 -2.770 99999.999 99999.999 99999.999 -10.175 -9.338 -8.629 -8.017 -7.483 -7.012 -6.593 -6.216 -5.876 -5.566 -5.281 -5.019 -4.776 -4.550 -4.338 -3.948 -3.875 -3.803 -3.731 -3.661 -3.592 -3.524 -3.456 -3.388 -3.321 -3.255 -3.189 -3.123 -3.057 -2.992 -2.927 -2.864 -2.801 -2.739 99999.999 99999.999 -10.181 -9.344 -8.634 -8.022 -7.487 -7.016 -6.597 -6.220 -5.880 -5.570 -5.286 -5.024 -4.781 -4.555 -4.343 -3.955 -3.881 -3.810 -3.739 -3.669 -3.601 -3.533 -3.466 -3.400 -3.334 -3.269 -3.204 -3.139 -3.076 -3.012 -2.949 -2.887 -2.826 -2.766 -2.706 -2.648 -10.186 -9.349 -8.638 -8.026 -7.492 -7.020 -6.601 -6.224 -5.884 -5.574 -5.290 -5.028 -4.785 -4.559 -4.348 -3.961 -3.888 -3.816 -3.746 -3.677 -3.609 -3.542 -3.476 -3.410 -3.345 -3.281 -3.217 -3.154 -3.092 -3.030 -2.968 -2.908 -2.848 -2.789 -2.731 -2.674 -10.243 -9.401 -8.687 -8.072 -7.535 -7.062 -6.641 -6.264 -5.923 -5.612 -5.329 -5.068 -4.826 -4.602 -4.393 -4.013 -3.942 -3.873 -3.805 -3.738 -3.673 -3.609 -3.547 -3.485 -3.425 -3.365 -3.307 -3.249 -3.192 -3.137 -3.082 -3.028 -2.974 -2.922 -2.870 -2.820 -10.299 -9.453 -8.735 -8.117 -7.578 -7.103 -6.680 -6.301 -5.960 -5.649 -5.365 -5.104 -4.864 -4.640 -4.432 -4.056 -3.986 -3.918 -3.851 -3.786 -3.722 -3.659 -3.598 -3.538 -3.479 -3.421 -3.365 -3.309 -3.254 -3.201 -3.148 -3.096 -3.045 -2.995 -2.946 -2.897 -10.353 -9.503 -8.782 -8.161 -7.619 -7.142 -6.718 -6.338 -5.996 -5.684 -5.400 -5.139 -4.899 -4.676 -4.468 -4.094 -4.024 -3.956 -3.890 -3.826 -3.763 -3.701 -3.640 -3.581 -3.523 -3.466 -3.411 -3.356 -3.303 -3.250 -3.198 -3.148 -3.098 -3.049 -3.001 -2.954 -10.408 -9.553 -8.828 -8.204 -7.661 -7.181 -6.756 -6.374 -6.030 -5.718 -5.434 -5.172 -4.932 -4.709 -4.502 -4.128 -4.059 -3.992 -3.926 -3.862 -3.799 -3.738 -3.678 -3.619 -3.561 -3.505 -3.450 -3.396 -3.343 -3.291 -3.240 -3.190 -3.141 -3.093 -3.046 -2.999 -10.461 -9.603 -8.874 -8.248 -7.701 -7.220 -6.793 -6.410 -6.065 -5.752 -5.466 -5.205 -4.964 -4.741 -4.534 -4.161 -4.092 -4.024 -3.959 -3.895 -3.832 -3.771 -3.711 -3.653 -3.596 -3.540 -3.485 -3.432 -3.379 -3.328 -3.277 -3.228 -3.179 -3.132 -3.085 -3.039 -10.514 -9.652 -8.920 -8.290 -7.741 -7.258 -6.829 -6.445 -6.098 -5.784 -5.498 -5.236 -4.994 -4.771 -4.564 -4.191 -4.122 -4.055 -3.990 -3.926 -3.863 -3.802 -3.743 -3.685 -3.628 -3.572 -3.518 -3.464 -3.412 -3.361 -3.311 -3.261 -3.213 -3.166 -3.119 -3.074 -10.567 -9.701 -8.965 -8.333 -7.781 -7.296 -6.865 -6.479 -6.132 -5.817 -5.529 -5.266 -5.025 -4.801 -4.594 -4.220 -4.151 -4.084 -4.019 -3.955 -3.893 -3.832 -3.773 -3.714 -3.658 -3.602 -3.548 -3.495 -3.442 -3.391 -3.341 -3.292 -3.244 -3.197 -3.151 -3.105 99999.999 -9.749 -9.010 -8.375 -7.821 -7.333 -6.901 -6.513 -6.164 -5.848 -5.560 -5.296 -5.054 -4.830 -4.622 -4.248 -4.180 -4.112 -4.047 -3.983 -3.921 -3.860 -3.801 -3.743 -3.686 -3.630 -3.576 -3.523 -3.471 -3.420 -3.370 -3.321 -3.273 -3.226 -3.180 -3.135 HNO2,aq HNO2 P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 5 -0.250 1 -0.750 6 -1.000 2 1.000 32 0.750 4 69.230 62.888 57.468 52.787 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 69.230 62.888 57.468 52.787 48.702 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 69.231 62.889 57.469 52.788 48.703 45.101 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 69.233 62.891 57.470 52.789 48.704 45.102 41.898 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 69.236 62.893 57.472 52.792 48.706 45.105 41.900 39.024 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 69.240 62.897 57.476 52.795 48.710 45.108 41.904 39.028 36.425 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 69.247 62.904 57.482 52.801 48.715 45.114 41.910 39.034 36.431 34.054 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 69.257 62.912 57.491 52.809 48.723 45.121 41.917 39.042 36.440 34.063 31.870 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 69.270 62.925 57.502 52.820 48.734 45.132 41.928 39.053 36.451 34.076 31.885 29.837 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 69.288 62.941 57.517 52.835 48.748 45.146 41.942 39.068 36.467 34.093 31.905 29.862 27.918 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 69.312 62.963 57.538 52.854 48.767 45.165 41.961 39.087 36.487 34.115 31.931 29.894 27.962 26.068 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 69.342 62.990 57.563 52.878 48.790 45.188 41.984 39.111 36.513 34.143 31.963 29.934 28.016 26.155 24.188 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 69.365 63.011 57.583 52.897 48.809 45.206 42.003 39.130 36.532 34.165 31.987 29.963 28.055 26.214 24.322 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 69.398 63.041 57.611 52.924 48.835 45.232 42.029 39.156 36.560 34.195 32.021 30.004 28.108 26.291 24.466 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 69.430 63.071 57.639 52.951 48.861 45.257 42.054 39.182 36.588 34.224 32.054 30.043 28.158 26.361 24.583 20.425 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 69.463 63.101 57.667 52.977 48.886 45.283 42.079 39.208 36.614 34.253 32.086 30.081 28.205 26.425 24.683 21.307 20.324 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 69.495 63.130 57.695 53.004 48.912 45.308 42.104 39.234 36.641 34.281 32.117 30.117 28.250 26.484 24.772 21.575 20.832 19.982 18.952 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 69.526 63.159 57.722 53.029 48.937 45.332 42.129 39.259 36.667 34.309 32.148 30.152 28.292 26.539 24.851 21.739 21.072 20.365 19.590 18.717 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 69.558 63.188 57.749 53.055 48.962 45.357 42.153 39.283 36.692 34.336 32.177 30.185 28.332 26.590 24.923 21.861 21.231 20.584 19.907 19.185 18.403 17.554 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 69.589 63.216 57.776 53.081 48.986 45.381 42.177 39.308 36.718 34.363 32.206 30.218 28.370 26.637 24.988 21.960 21.353 20.738 20.110 19.461 18.780 18.060 17.299 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 69.620 63.245 57.802 53.106 49.011 45.405 42.201 39.332 36.743 34.389 32.235 30.249 28.407 26.682 25.048 22.044 21.453 20.860 20.261 19.652 19.026 18.380 17.707 17.009 16.287 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 69.651 63.273 57.828 53.131 49.035 45.428 42.225 39.356 36.767 34.415 32.262 30.280 28.442 26.724 25.102 22.119 21.539 20.961 20.381 19.798 19.206 18.604 17.987 17.353 16.702 16.037 15.364 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 69.681 63.301 57.854 53.156 49.059 45.452 42.248 39.379 36.791 34.440 32.289 30.310 28.476 26.764 25.152 22.187 21.615 21.048 20.483 19.917 19.349 18.775 18.193 17.602 17.000 16.388 15.769 15.145 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 69.712 63.329 57.880 53.180 49.083 45.475 42.271 39.403 36.815 34.465 32.316 30.339 28.508 26.802 25.199 22.248 21.684 21.125 20.571 20.018 19.466 18.913 18.356 17.794 17.227 16.653 16.074 15.491 14.908 14.327 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 69.742 63.356 57.906 53.205 49.106 45.498 42.294 39.426 36.839 34.489 32.342 30.367 28.539 26.838 25.241 22.305 21.747 21.195 20.649 20.107 19.567 19.029 18.490 17.950 17.407 16.861 16.312 15.761 15.210 14.660 14.115 99999.999 99999.999 99999.999 99999.999 99999.999 69.771 63.383 57.932 53.229 49.130 45.521 42.317 39.448 36.862 34.513 32.367 30.394 28.570 26.872 25.281 22.359 21.805 21.259 20.720 20.186 19.656 19.129 18.604 18.080 17.555 17.030 16.504 15.978 15.452 14.928 14.407 13.892 13.384 99999.999 99999.999 99999.999 69.801 63.410 57.957 53.253 49.153 45.544 42.339 39.471 36.885 34.537 32.393 30.421 28.599 26.904 25.319 22.409 21.860 21.319 20.785 20.258 19.736 19.218 18.704 18.192 17.682 17.173 16.664 16.157 15.651 15.147 14.647 14.151 13.662 13.181 99999.999 99999.999 69.830 63.437 57.982 53.277 49.176 45.566 42.361 39.493 36.908 34.561 32.417 30.448 28.627 26.936 25.355 22.457 21.911 21.374 20.845 20.324 19.808 19.298 18.793 18.291 17.792 17.295 16.801 16.309 15.819 15.332 14.848 14.369 13.896 13.429 12.971 12.522 69.859 63.464 58.007 53.301 49.199 45.589 42.383 39.515 36.930 34.584 32.442 30.473 28.655 26.966 25.389 22.502 21.959 21.426 20.902 20.385 19.875 19.371 18.873 18.379 17.890 17.403 16.920 16.440 15.963 15.490 15.020 14.555 14.095 13.641 13.195 12.757 70.140 63.721 58.248 53.529 49.418 45.802 42.594 39.725 37.143 34.802 32.667 30.711 28.908 27.238 25.685 22.870 22.347 21.835 21.335 20.845 20.364 19.894 19.431 18.978 18.532 18.093 17.662 17.238 16.820 16.408 16.003 15.604 15.210 14.822 14.441 14.065 70.404 63.963 58.474 53.744 49.624 46.002 42.789 39.919 37.337 34.999 32.869 30.919 29.126 27.468 25.929 23.152 22.638 22.137 21.648 21.169 20.702 20.244 19.797 19.358 18.929 18.508 18.095 17.690 17.292 16.902 16.518 16.141 15.771 15.407 15.049 14.697 70.655 64.193 58.689 53.947 49.819 46.190 42.973 40.101 37.517 35.180 33.053 31.108 29.320 27.670 26.140 23.387 22.880 22.385 21.902 21.430 20.970 20.520 20.081 19.651 19.231 18.819 18.416 18.021 17.634 17.254 16.882 16.517 16.158 15.806 15.461 15.121 70.895 64.413 58.894 54.141 50.004 46.369 43.148 40.272 37.687 35.350 33.224 31.281 29.498 27.852 26.329 23.593 23.089 22.598 22.119 21.653 21.197 20.753 20.318 19.894 19.479 19.074 18.677 18.288 17.908 17.535 17.170 16.811 16.460 16.116 15.778 15.446 71.126 64.625 59.091 54.327 50.182 46.540 43.314 40.435 37.848 35.509 33.384 31.443 29.662 28.020 26.501 23.777 23.276 22.788 22.312 21.849 21.397 20.956 20.525 20.104 19.693 19.292 18.899 18.515 18.139 17.771 17.410 17.057 16.711 16.371 16.038 15.712 71.350 64.829 59.281 54.507 50.353 46.705 43.473 40.590 38.001 35.661 33.536 31.595 29.815 28.176 26.661 23.945 23.446 22.960 22.486 22.025 21.576 21.137 20.709 20.291 19.883 19.485 19.095 18.714 18.341 17.976 17.619 17.269 16.927 16.591 16.261 15.938 71.567 65.027 59.466 54.680 50.518 46.863 43.627 40.740 38.148 35.806 33.680 31.739 29.960 28.323 26.809 24.100 23.602 23.118 22.646 22.187 21.739 21.302 20.876 20.460 20.054 19.658 19.271 18.892 18.521 18.159 17.804 17.457 17.117 16.784 16.457 16.137 99999.999 65.220 59.645 54.849 50.678 47.017 43.776 40.884 38.289 35.945 33.818 31.876 30.098 28.461 26.949 24.244 23.748 23.264 22.794 22.336 21.890 21.454 21.030 20.616 20.211 19.816 19.431 19.054 18.685 18.325 17.972 17.626 17.288 16.957 16.632 16.314 HNO2,aq HNO2 P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 4 -1.000 1 -1.000 2 1.000 32 1.500 31 -44.844 -40.850 -37.362 -34.298 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -44.844 -40.850 -37.362 -34.298 -31.585 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -44.844 -40.850 -37.362 -34.298 -31.585 -29.162 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -44.845 -40.851 -37.363 -34.299 -31.586 -29.163 -26.983 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -44.846 -40.852 -37.364 -34.300 -31.587 -29.164 -26.984 -25.008 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -44.847 -40.853 -37.365 -34.302 -31.588 -29.165 -26.985 -25.009 -23.207 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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Radius(Å) = 1.81 Alk. = 0.000 Ref: Shock07 5 -1.250 1 -0.750 6 -1.000 2 1.000 32 0.750 4 72.720 66.113 60.513 55.710 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 72.720 66.113 60.513 55.710 51.546 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 72.721 66.114 60.514 55.711 51.546 47.901 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 72.769 66.157 60.554 55.748 51.582 47.934 44.715 41.851 39.287 36.977 34.886 32.983 31.246 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 72.788 66.175 60.570 55.764 51.596 47.948 44.728 41.864 39.299 36.989 34.898 32.994 31.257 29.673 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 72.814 66.198 60.591 55.783 51.615 47.966 44.745 41.880 39.315 37.005 34.913 33.009 31.271 29.682 28.259 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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99999.999 99999.999 99999.999 72.916 66.290 60.677 55.863 51.690 48.037 44.813 41.946 39.379 37.067 34.974 33.071 31.332 29.738 28.271 25.954 25.679 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 72.943 66.315 60.699 55.884 51.710 48.056 44.831 41.963 39.396 37.084 34.991 33.087 31.348 29.754 28.287 25.863 25.475 25.149 24.890 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 72.970 66.339 60.722 55.905 51.729 48.075 44.849 41.980 39.412 37.100 35.007 33.103 31.364 29.770 28.304 25.827 25.402 25.014 24.668 24.365 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 72.996 66.363 60.744 55.926 51.749 48.093 44.867 41.998 39.429 37.116 35.023 33.118 31.380 29.786 28.320 25.811 25.369 24.954 24.568 24.214 23.890 23.590 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 73.023 66.387 60.766 55.946 51.768 48.112 44.884 42.014 39.446 37.132 35.038 33.134 31.395 29.802 28.337 25.804 25.354 24.924 24.518 24.136 23.779 23.447 23.134 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 73.049 66.411 60.788 55.967 51.787 48.130 44.902 42.031 39.462 37.148 35.054 33.149 31.410 29.817 28.353 25.804 25.347 24.909 24.491 24.093 23.716 23.361 23.026 22.707 22.400 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 73.075 66.435 60.810 55.987 51.807 48.148 44.919 42.048 39.478 37.164 35.069 33.164 31.425 29.832 28.368 25.806 25.345 24.902 24.476 24.068 23.679 23.309 22.957 22.622 22.301 21.993 21.693 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 73.101 66.458 60.831 56.007 51.825 48.166 44.936 42.065 39.494 37.179 35.084 33.179 31.440 29.847 28.383 25.811 25.347 24.900 24.469 24.055 23.658 23.277 22.913 22.565 22.232 21.913 21.605 21.306 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 73.127 66.481 60.853 56.027 51.844 48.184 44.953 42.081 39.510 37.195 35.100 33.194 31.455 29.861 28.397 25.818 25.352 24.902 24.467 24.048 23.645 23.257 22.885 22.528 22.185 21.856 21.539 21.233 20.936 20.648 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 73.152 66.504 60.874 56.047 51.863 48.202 44.970 42.097 39.526 37.210 35.115 33.209 31.469 29.875 28.411 25.826 25.358 24.905 24.468 24.046 23.638 23.246 22.867 22.503 22.153 21.816 21.491 21.178 20.875 20.581 20.296 99999.999 99999.999 99999.999 99999.999 99999.999 73.178 66.527 60.895 56.067 51.881 48.219 44.987 42.113 39.541 37.225 35.129 33.223 31.483 29.889 28.424 25.835 25.365 24.911 24.472 24.047 23.636 23.240 22.857 22.487 22.131 21.788 21.457 21.137 20.828 20.529 20.239 19.957 19.682 99999.999 99999.999 99999.999 73.203 66.550 60.916 56.086 51.900 48.237 45.004 42.129 39.557 37.241 35.144 33.238 31.497 29.903 28.437 25.844 25.373 24.918 24.477 24.050 23.637 23.237 22.851 22.478 22.117 21.769 21.432 21.107 20.793 20.489 20.194 19.908 19.629 19.359 99999.999 99999.999 73.228 66.573 60.937 56.106 51.918 48.254 45.020 42.145 39.572 37.256 35.159 33.252 31.511 29.916 28.450 25.854 25.382 24.926 24.483 24.055 23.640 23.238 22.849 22.473 22.108 21.756 21.416 21.086 20.767 20.458 20.159 19.869 19.587 19.313 19.046 18.786 73.253 66.595 60.957 56.125 51.936 48.271 45.037 42.161 39.588 37.270 35.173 33.266 31.525 29.929 28.463 25.864 25.392 24.934 24.491 24.061 23.644 23.241 22.849 22.471 22.104 21.748 21.404 21.071 20.748 20.436 20.132 19.838 19.553 19.275 19.005 18.743 73.494 66.813 61.158 56.312 52.112 48.438 45.196 42.314 39.735 37.413 35.312 33.402 31.657 30.058 28.587 25.975 25.499 25.036 24.588 24.152 23.728 23.316 22.916 22.527 22.148 21.780 21.422 21.073 20.733 20.403 20.081 19.767 19.461 19.164 18.873 18.590 73.724 67.019 61.348 56.488 52.278 48.595 45.346 42.458 39.874 37.548 35.443 33.529 31.782 30.180 28.706 26.087 25.609 25.145 24.694 24.256 23.831 23.417 23.014 22.622 22.240 21.869 21.507 21.154 20.810 20.475 20.148 19.829 19.518 19.214 18.917 18.628 73.943 67.216 61.529 56.657 52.437 48.745 45.489 42.595 40.005 37.675 35.567 33.650 31.899 30.295 28.819 26.195 25.716 25.251 24.799 24.360 23.933 23.518 23.114 22.721 22.338 21.965 21.601 21.247 20.901 20.564 20.236 19.915 19.601 19.296 18.997 18.705 74.155 67.406 61.703 56.819 52.589 48.889 45.626 42.726 40.131 37.797 35.685 33.765 32.011 30.404 28.926 26.298 25.818 25.352 24.900 24.460 24.032 23.616 23.211 22.817 22.434 22.060 21.695 21.340 20.994 20.656 20.326 20.004 19.690 19.383 19.084 18.791 74.360 67.589 61.871 56.975 52.735 49.028 45.757 42.852 40.252 37.913 35.798 33.874 32.119 30.509 29.028 26.396 25.916 25.450 24.996 24.556 24.128 23.711 23.305 22.911 22.526 22.152 21.787 21.431 21.084 20.746 20.415 20.093 19.778 19.471 19.170 18.877 74.559 67.766 62.034 57.126 52.877 49.162 45.885 42.973 40.369 38.026 35.907 33.980 32.221 30.610 29.127 26.491 26.010 25.543 25.089 24.648 24.219 23.802 23.396 23.000 22.615 22.240 21.875 21.519 21.171 20.832 20.502 20.179 19.863 19.556 19.255 18.961 74.753 67.939 62.192 57.273 53.015 49.292 46.008 43.091 40.482 38.135 36.012 34.082 32.321 30.706 29.221 26.582 26.100 25.633 25.178 24.736 24.307 23.889 23.482 23.087 22.701 22.326 21.960 21.603 21.255 20.916 20.585 20.261 19.946 19.638 19.336 19.042 99999.999 68.108 62.346 57.416 53.149 49.418 46.129 43.206 40.592 38.241 36.114 34.181 32.417 30.800 29.313 26.670 26.187 25.719 25.264 24.822 24.392 23.973 23.566 23.170 22.784 22.408 22.042 21.684 21.336 20.996 20.665 20.341 20.025 19.717 19.415 19.120 NO2- NO2(-) P-T:All Charge =-1. Radius(Å) = 1.81 Alk. = 0.000 Ref: Shock07 4 -2.000 1 -1.000 2 1.000 32 1.500 31 -41.354 -37.624 -34.316 -31.375 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -41.354 -37.624 -34.316 -31.375 -28.741 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -41.354 -37.625 -34.317 -31.375 -28.741 -26.362 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -41.355 -37.626 -34.317 -31.376 -28.742 -26.363 -24.197 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -41.357 -37.627 -34.319 -31.378 -28.744 -26.365 -24.199 -22.210 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -41.359 -37.630 -34.321 -31.380 -28.746 -26.367 -24.202 -22.213 -20.371 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -41.363 -37.633 -34.325 -31.384 -28.749 -26.371 -24.205 -22.217 -20.375 -18.652 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -41.368 -37.639 -34.330 -31.389 -28.755 -26.376 -24.211 -22.223 -20.381 -18.659 -17.028 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -41.375 -37.646 -34.337 -31.396 -28.762 -26.383 -24.218 -22.230 -20.390 -18.670 -17.041 -15.470 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -41.384 -37.656 -34.347 -31.405 -28.771 -26.393 -24.228 -22.241 -20.402 -18.683 -17.058 -15.494 -13.944 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -41.397 -37.668 -34.360 -31.418 -28.783 -26.405 -24.240 -22.254 -20.417 -18.700 -17.079 -15.523 -13.991 -12.390 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -41.413 -37.685 -34.376 -31.434 -28.799 -26.421 -24.257 -22.272 -20.435 -18.722 -17.105 -15.559 -14.045 -12.497 -10.642 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -41.426 -37.698 -34.389 -31.446 -28.811 -26.433 -24.269 -22.285 -20.450 -18.738 -17.125 -15.585 -14.084 -12.566 -10.860 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -41.444 -37.716 -34.407 -31.464 -28.829 -26.451 -24.287 -22.303 -20.470 -18.761 -17.153 -15.620 -14.135 -12.651 -11.060 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -41.462 -37.735 -34.425 -31.481 -28.846 -26.468 -24.305 -22.322 -20.490 -18.783 -17.179 -15.654 -14.181 -12.724 -11.204 -5.657 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -41.480 -37.753 -34.442 -31.499 -28.863 -26.485 -24.322 -22.340 -20.509 -18.805 -17.205 -15.686 -14.224 -12.788 -11.319 -7.660 -6.198 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -41.499 -37.771 -34.460 -31.516 -28.880 -26.502 -24.340 -22.358 -20.529 -18.827 -17.229 -15.716 -14.264 -12.846 -11.414 -8.221 -7.309 -6.146 -4.633 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -41.517 -37.790 -34.478 -31.533 -28.897 -26.519 -24.357 -22.376 -20.547 -18.847 -17.253 -15.745 -14.302 -12.899 -11.497 -8.528 -7.792 -6.948 -5.946 -4.747 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -41.535 -37.808 -34.496 -31.551 -28.914 -26.536 -24.374 -22.393 -20.566 -18.868 -17.276 -15.773 -14.337 -12.947 -11.570 -8.737 -8.086 -7.377 -6.587 -5.689 -4.669 -3.533 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -41.554 -37.826 -34.514 -31.568 -28.931 -26.552 -24.390 -22.410 -20.584 -18.887 -17.299 -15.799 -14.370 -12.991 -11.634 -8.895 -8.294 -7.658 -6.974 -6.228 -5.407 -4.503 -3.523 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -41.572 -37.844 -34.531 -31.585 -28.948 -26.569 -24.407 -22.428 -20.602 -18.907 -17.321 -15.825 -14.402 -13.032 -11.692 -9.021 -8.453 -7.863 -7.242 -6.583 -5.876 -5.113 -4.294 -3.422 -2.511 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -41.591 -37.863 -34.549 -31.602 -28.964 -26.585 -24.423 -22.444 -20.620 -18.926 -17.342 -15.850 -14.432 -13.071 -11.745 -9.127 -8.583 -8.023 -7.444 -6.839 -6.203 -5.530 -4.815 -4.060 -3.269 -2.450 -1.617 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -41.610 -37.881 -34.566 -31.619 -28.981 -26.602 -24.440 -22.461 -20.637 -18.945 -17.363 -15.874 -14.460 -13.107 -11.793 -9.218 -8.692 -8.155 -7.605 -7.037 -6.448 -5.834 -5.191 -4.517 -3.814 -3.085 -2.337 -1.579 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -41.628 -37.899 -34.584 -31.636 -28.997 -26.618 -24.456 -22.478 -20.655 -18.963 -17.383 -15.897 -14.488 -13.140 -11.838 -9.298 -8.785 -8.266 -7.738 -7.197 -6.642 -6.069 -5.475 -4.859 -4.220 -3.560 -2.882 -2.191 -1.493 -0.796 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -41.647 -37.917 -34.601 -31.653 -29.013 -26.634 -24.472 -22.494 -20.672 -18.981 -17.403 -15.919 -14.514 -13.172 -11.879 -9.370 -8.868 -8.362 -7.851 -7.331 -6.801 -6.258 -5.700 -5.127 -4.535 -3.927 -3.304 -2.668 -2.024 -1.376 -0.729 99999.999 99999.999 99999.999 99999.999 99999.999 -41.666 -37.936 -34.619 -31.669 -29.030 -26.650 -24.488 -22.510 -20.688 -18.999 -17.422 -15.941 -14.539 -13.203 -11.917 -9.434 -8.942 -8.447 -7.949 -7.445 -6.934 -6.415 -5.884 -5.342 -4.787 -4.219 -3.639 -3.047 -2.447 -1.842 -1.236 -0.631 -0.033 99999.999 99999.999 99999.999 -41.685 -37.954 -34.636 -31.686 -29.046 -26.666 -24.504 -22.526 -20.705 -19.017 -17.442 -15.962 -14.564 -13.232 -11.952 -9.493 -9.008 -8.523 -8.035 -7.545 -7.049 -6.548 -6.039 -5.521 -4.994 -4.457 -3.911 -3.355 -2.791 -2.223 -1.651 -1.080 -0.512 0.050 99999.999 99999.999 -41.704 -37.972 -34.654 -31.703 -29.062 -26.681 -24.519 -22.542 -20.721 -19.034 -17.460 -15.983 -14.587 -13.260 -11.986 -9.548 -9.069 -8.592 -8.113 -7.633 -7.150 -6.664 -6.172 -5.673 -5.168 -4.656 -4.136 -3.609 -3.076 -2.538 -1.997 -1.455 -0.914 -0.377 0.153 0.676 -41.723 -37.990 -34.671 -31.719 -29.078 -26.697 -24.535 -22.558 -20.738 -19.051 -17.479 -16.003 -14.610 -13.286 -12.018 -9.598 -9.125 -8.654 -8.184 -7.713 -7.240 -6.765 -6.287 -5.805 -5.318 -4.825 -4.327 -3.823 -3.315 -2.802 -2.287 -1.770 -1.254 -0.741 -0.231 0.272 -41.913 -38.171 -34.842 -31.883 -29.235 -26.850 -24.686 -22.709 -20.892 -19.211 -17.648 -16.186 -14.812 -13.514 -12.280 -9.972 -9.531 -9.096 -8.666 -8.240 -7.820 -7.403 -6.990 -6.580 -6.173 -5.769 -5.367 -4.967 -4.570 -4.174 -3.781 -3.389 -2.999 -2.612 -2.226 -1.843 -42.107 -38.351 -35.011 -32.042 -29.388 -26.997 -24.830 -22.851 -21.034 -19.356 -17.798 -16.344 -14.981 -13.697 -12.482 -10.226 -9.799 -9.379 -8.965 -8.558 -8.156 -7.761 -7.370 -6.985 -6.604 -6.228 -5.856 -5.489 -5.125 -4.765 -4.409 -4.056 -3.707 -3.361 -3.019 -2.680 -42.303 -38.531 -35.178 -32.199 -29.536 -27.140 -24.968 -22.987 -21.169 -19.492 -17.936 -16.487 -15.130 -13.854 -12.650 -10.425 -10.005 -9.594 -9.189 -8.791 -8.400 -8.015 -7.636 -7.263 -6.895 -6.533 -6.175 -5.823 -5.475 -5.132 -4.793 -4.458 -4.127 -3.801 -3.478 -3.159 -42.502 -38.711 -35.343 -32.353 -29.682 -27.279 -25.102 -23.117 -21.298 -19.620 -18.065 -16.618 -15.265 -13.995 -12.798 -10.592 -10.177 -9.771 -9.371 -8.979 -8.594 -8.216 -7.844 -7.478 -7.118 -6.763 -6.414 -6.071 -5.732 -5.398 -5.069 -4.744 -4.424 -4.107 -3.795 -3.487 -42.702 -38.890 -35.508 -32.506 -29.826 -27.415 -25.233 -23.244 -21.422 -19.742 -18.188 -16.741 -15.390 -14.124 -12.931 -10.739 -10.327 -9.924 -9.528 -9.140 -8.759 -8.385 -8.017 -7.656 -7.301 -6.952 -6.608 -6.270 -5.937 -5.608 -5.285 -4.967 -4.653 -4.343 -4.038 -3.737 -42.905 -39.070 -35.671 -32.657 -29.967 -27.549 -25.361 -23.368 -21.542 -19.861 -18.305 -16.859 -15.509 -14.244 -13.055 -10.871 -10.462 -10.060 -9.667 -9.282 -8.904 -8.532 -8.168 -7.810 -7.458 -7.112 -6.772 -6.437 -6.108 -5.784 -5.465 -5.151 -4.841 -4.536 -4.235 -3.938 -43.110 -39.250 -35.834 -32.807 -30.108 -27.682 -25.487 -23.489 -21.660 -19.976 -18.418 -16.972 -15.622 -14.358 -13.171 -10.992 -10.585 -10.185 -9.794 -9.410 -9.034 -8.664 -8.302 -7.946 -7.597 -7.253 -6.916 -6.584 -6.257 -5.936 -5.620 -5.308 -5.002 -4.700 -4.402 -4.108 99999.999 -39.431 -35.997 -32.957 -30.247 -27.813 -25.612 -23.609 -21.775 -20.088 -18.529 -17.081 -15.730 -14.467 -13.280 -11.106 -10.699 -10.301 -9.910 -9.528 -9.153 -8.785 -8.424 -8.070 -7.722 -7.381 -7.045 -6.715 -6.390 -6.071 -5.757 -5.447 -5.143 -4.843 -4.547 -4.256 HNO3,aq HNO3(0) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 4 -1.000 1 1.000 32 2.000 31 -1.000 2 -56.569 -51.557 -47.183 -43.343 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -56.569 -51.557 -47.183 -43.343 -39.942 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -56.570 -51.557 -47.184 -43.344 -39.943 -36.906 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -56.598 -51.587 -47.214 -43.372 -39.970 -36.932 -34.198 -31.721 -29.461 -27.386 -25.470 -23.686 -22.006 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -56.610 -51.600 -47.226 -43.384 -39.982 -36.943 -34.208 -31.731 -29.471 -27.396 -25.480 -23.698 -22.023 -20.413 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -56.626 -51.617 -47.242 -43.400 -39.996 -36.957 -34.222 -31.743 -29.483 -27.409 -25.493 -23.713 -22.042 -20.449 -18.828 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -56.638 -51.630 -47.255 -43.412 -40.008 -36.968 -34.232 -31.753 -29.493 -27.418 -25.503 -23.724 -22.056 -20.471 -18.906 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -56.656 -51.648 -47.273 -43.429 -40.024 -36.983 -34.247 -31.768 -29.507 -27.432 -25.518 -23.739 -22.075 -20.499 -18.973 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -56.675 -51.667 -47.291 -43.446 -40.040 -36.999 -34.262 -31.782 -29.520 -27.446 -25.532 -23.754 -22.092 -20.523 -19.018 -15.078 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -56.693 -51.686 -47.309 -43.463 -40.057 -37.014 -34.276 -31.796 -29.534 -27.459 -25.545 -23.769 -22.109 -20.545 -19.052 -15.874 -14.985 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -56.712 -51.704 -47.327 -43.481 -40.073 -37.029 -34.291 -31.810 -29.548 -27.473 -25.559 -23.783 -22.124 -20.564 -19.081 -16.098 -15.425 -14.665 -13.793 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -56.730 -51.723 -47.345 -43.498 -40.089 -37.045 -34.306 -31.824 -29.561 -27.486 -25.572 -23.797 -22.140 -20.582 -19.106 -16.218 -15.616 -14.979 -14.291 -13.544 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -56.749 -51.742 -47.363 -43.515 -40.105 -37.060 -34.320 -31.838 -29.575 -27.499 -25.585 -23.810 -22.154 -20.599 -19.128 -16.298 -15.729 -15.146 -14.539 -13.900 -13.227 -12.528 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -56.769 -51.761 -47.382 -43.532 -40.122 -37.076 -34.335 -31.852 -29.588 -27.513 -25.598 -23.824 -22.169 -20.616 -19.148 -16.358 -15.809 -15.253 -14.688 -14.106 -13.505 -12.882 -12.245 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -56.788 -51.780 -47.400 -43.549 -40.138 -37.091 -34.349 -31.866 -29.602 -27.526 -25.611 -23.837 -22.183 -20.631 -19.167 -16.406 -15.869 -15.331 -14.790 -14.241 -13.682 -13.110 -12.526 -11.933 -11.338 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -56.807 -51.800 -47.418 -43.567 -40.154 -37.106 -34.364 -31.880 -29.615 -27.539 -25.624 -23.850 -22.196 -20.646 -19.185 -16.446 -15.917 -15.392 -14.866 -14.338 -13.805 -13.266 -12.719 -12.166 -11.607 -11.049 -10.495 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -56.827 -51.819 -47.436 -43.584 -40.170 -37.122 -34.378 -31.893 -29.628 -27.551 -25.637 -23.863 -22.210 -20.661 -19.202 -16.480 -15.958 -15.441 -14.926 -14.412 -13.897 -13.380 -12.859 -12.334 -11.805 -11.275 -10.746 -10.222 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -56.847 -51.838 -47.455 -43.601 -40.187 -37.137 -34.393 -31.907 -29.642 -27.564 -25.650 -23.875 -22.223 -20.675 -19.218 -16.510 -15.993 -15.482 -14.975 -14.472 -13.969 -13.467 -12.964 -12.460 -11.954 -11.447 -10.941 -10.436 -9.937 -9.445 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -56.867 -51.858 -47.473 -43.618 -40.203 -37.152 -34.407 -31.921 -29.655 -27.577 -25.662 -23.888 -22.236 -20.689 -19.234 -16.537 -16.024 -15.518 -15.017 -14.521 -14.028 -13.537 -13.048 -12.558 -12.069 -11.581 -11.092 -10.606 -10.123 -9.645 -9.174 99999.999 99999.999 99999.999 99999.999 99999.999 -56.887 -51.877 -47.491 -43.636 -40.219 -37.167 -34.422 -31.935 -29.668 -27.590 -25.675 -23.900 -22.249 -20.703 -19.249 -16.561 -16.052 -15.549 -15.054 -14.563 -14.077 -13.595 -13.115 -12.638 -12.161 -11.687 -11.214 -10.742 -10.274 -9.810 -9.350 -8.897 -8.452 99999.999 99999.999 99999.999 -56.907 -51.897 -47.510 -43.653 -40.235 -37.183 -34.436 -31.948 -29.681 -27.602 -25.687 -23.913 -22.261 -20.717 -19.264 -16.584 -16.077 -15.578 -15.086 -14.600 -14.119 -13.644 -13.172 -12.703 -12.237 -11.773 -11.312 -10.853 -10.397 -9.945 -9.497 -9.054 -8.618 -8.188 99999.999 99999.999 -56.928 -51.916 -47.528 -43.670 -40.251 -37.198 -34.451 -31.962 -29.694 -27.615 -25.699 -23.925 -22.274 -20.730 -19.279 -16.605 -16.100 -15.603 -15.114 -14.632 -14.156 -13.686 -13.220 -12.758 -12.300 -11.845 -11.393 -10.945 -10.499 -10.057 -9.619 -9.186 -8.758 -8.337 -7.921 -7.513 -56.948 -51.936 -47.547 -43.687 -40.268 -37.213 -34.465 -31.976 -29.707 -27.628 -25.712 -23.937 -22.286 -20.743 -19.293 -16.624 -16.121 -15.627 -15.141 -14.662 -14.189 -13.723 -13.262 -12.806 -12.354 -11.906 -11.462 -11.022 -10.585 -10.152 -9.723 -9.298 -8.878 -8.464 -8.056 -7.654 -57.161 -52.135 -47.733 -43.861 -40.429 -37.365 -34.608 -32.111 -29.836 -27.751 -25.831 -24.055 -22.403 -20.862 -19.418 -16.777 -16.283 -15.799 -15.325 -14.861 -14.405 -13.957 -13.518 -13.086 -12.662 -12.244 -11.833 -11.429 -11.030 -10.638 -10.251 -9.870 -9.494 -9.123 -8.758 -8.397 -57.384 -52.340 -47.921 -44.035 -40.591 -37.516 -34.750 -32.245 -29.963 -27.872 -25.947 -24.167 -22.513 -20.971 -19.528 -16.894 -16.403 -15.922 -15.452 -14.992 -14.541 -14.099 -13.665 -13.240 -12.823 -12.413 -12.011 -11.617 -11.228 -10.847 -10.472 -10.103 -9.740 -9.383 -9.032 -8.686 -57.616 -52.549 -48.111 -44.210 -40.753 -37.667 -34.891 -32.378 -30.088 -27.991 -26.061 -24.276 -22.619 -21.074 -19.630 -16.996 -16.506 -16.027 -15.557 -15.098 -14.649 -14.209 -13.778 -13.355 -12.941 -12.535 -12.136 -11.744 -11.360 -10.983 -10.612 -10.248 -9.890 -9.538 -9.192 -8.852 -57.855 -52.761 -48.303 -44.386 -40.916 -37.818 -35.032 -32.510 -30.213 -28.109 -26.174 -24.384 -22.723 -21.175 -19.727 -17.092 -16.601 -16.122 -15.653 -15.194 -14.745 -14.306 -13.875 -13.453 -13.040 -12.635 -12.237 -11.848 -11.465 -11.089 -10.721 -10.358 -10.002 -9.653 -9.309 -8.971 -58.100 -52.976 -48.497 -44.562 -41.078 -37.969 -35.173 -32.642 -30.337 -28.227 -26.285 -24.491 -22.825 -21.273 -19.823 -17.183 -16.691 -16.212 -15.742 -15.283 -14.834 -14.395 -13.964 -13.543 -13.129 -12.725 -12.327 -11.938 -11.556 -11.181 -10.813 -10.451 -10.096 -9.748 -9.405 -9.068 -58.351 -53.193 -48.692 -44.740 -41.242 -38.120 -35.314 -32.774 -30.461 -28.344 -26.396 -24.596 -22.926 -21.370 -19.916 -17.271 -16.779 -16.298 -15.828 -15.369 -14.919 -14.479 -14.048 -13.626 -13.213 -12.808 -12.411 -12.021 -11.639 -11.264 -10.896 -10.535 -10.180 -9.832 -9.489 -9.153 -58.606 -53.414 -48.888 -44.918 -41.405 -38.271 -35.455 -32.906 -30.585 -28.461 -26.507 -24.702 -23.027 -21.467 -20.009 -17.358 -16.865 -16.383 -15.912 -15.452 -15.002 -14.561 -14.130 -13.707 -13.293 -12.888 -12.490 -12.100 -11.718 -11.343 -10.974 -10.613 -10.258 -9.909 -9.567 -9.230 99999.999 -53.636 -49.086 -45.097 -41.569 -38.423 -35.596 -33.038 -30.709 -28.578 -26.618 -24.807 -23.127 -21.563 -20.101 -17.443 -16.949 -16.467 -15.995 -15.534 -15.082 -14.641 -14.209 -13.785 -13.371 -12.965 -12.566 -12.176 -11.793 -11.417 -11.049 -10.687 -10.332 -9.983 -9.640 -9.303 HNO3,aq HNO3(0) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 4 1.000 32 1.000 4 -1.000 6 -1.000 2 95.530 86.760 79.256 72.770 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 95.530 86.760 79.256 72.770 67.106 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 95.531 86.761 79.257 72.771 67.107 62.112 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 95.533 86.763 79.259 72.773 67.109 62.114 57.667 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 95.537 86.767 79.262 72.776 67.112 62.117 57.670 53.678 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 95.543 86.772 79.267 72.781 67.117 62.121 57.675 53.683 50.069 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 95.552 86.781 79.275 72.788 67.124 62.128 57.682 53.691 50.077 46.775 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 95.565 86.792 79.286 72.799 67.134 62.138 57.692 53.701 50.088 46.788 43.741 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 95.582 86.808 79.301 72.813 67.148 62.152 57.706 53.716 50.103 46.805 43.761 40.916 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 95.606 86.830 79.321 72.833 67.167 62.171 57.725 53.735 50.124 46.827 43.788 40.949 38.247 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 95.637 86.858 79.347 72.858 67.191 62.195 57.749 53.760 50.150 46.857 43.822 40.992 38.307 35.670 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 95.676 86.894 79.381 72.890 67.222 62.226 57.780 53.792 50.184 46.893 43.864 41.045 38.380 35.790 33.040 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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47.146 44.147 41.378 38.801 36.378 34.059 29.765 28.878 27.962 27.001 25.971 24.852 23.636 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 96.000 87.190 79.658 73.153 67.477 62.476 58.031 54.048 50.451 47.180 44.184 41.421 38.852 36.442 34.146 29.907 29.054 28.189 27.301 26.379 25.411 24.384 23.298 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 96.041 87.227 79.692 73.186 67.509 62.507 58.062 54.079 50.484 47.214 44.221 41.462 38.900 36.501 34.226 30.027 29.198 28.364 27.520 26.660 25.774 24.856 23.900 22.905 21.878 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 96.081 87.263 79.726 73.218 67.540 62.538 58.093 54.110 50.515 47.248 44.257 41.502 38.947 36.557 34.299 30.133 29.320 28.509 27.694 26.872 26.038 25.185 24.310 23.410 22.486 21.542 20.586 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34.539 30.464 29.691 28.928 28.174 27.426 26.683 25.944 25.206 24.469 23.730 22.990 22.247 21.503 20.760 20.019 19.282 18.553 17.835 99999.999 99999.999 99999.999 96.277 87.442 79.893 73.377 67.693 62.687 58.240 54.259 50.668 47.407 44.427 41.687 39.153 36.796 34.589 30.533 29.766 29.010 28.264 27.527 26.796 26.070 25.348 24.629 23.912 23.195 22.479 21.763 21.049 20.337 19.630 18.929 18.238 17.557 99999.999 99999.999 96.315 87.476 79.925 73.407 67.722 62.716 58.269 54.288 50.698 47.438 44.459 41.722 39.191 36.838 34.636 30.597 29.836 29.086 28.348 27.618 26.897 26.183 25.474 24.770 24.069 23.371 22.675 21.982 21.291 20.604 19.921 19.245 18.576 17.917 17.269 16.634 96.353 87.511 79.958 73.438 67.752 62.745 58.298 54.316 50.727 47.468 44.491 41.755 39.227 36.878 34.682 30.659 29.902 29.158 28.425 27.703 26.990 26.285 25.587 24.895 24.208 23.525 22.846 22.171 21.499 20.832 20.170 19.513 18.864 18.224 17.593 16.974 96.717 87.843 80.267 73.732 68.034 63.019 58.568 54.586 51.000 47.748 44.782 42.063 39.556 37.233 35.072 31.152 30.423 29.710 29.012 28.329 27.659 27.002 26.357 25.723 25.100 24.488 23.885 23.292 22.707 22.131 21.564 21.005 20.453 19.910 19.375 18.847 97.057 88.154 80.557 74.006 68.296 63.274 58.817 54.834 51.248 48.000 45.041 42.331 39.837 37.531 35.389 31.523 30.807 30.109 29.427 28.760 28.109 27.471 26.847 26.235 25.636 25.049 24.472 23.907 23.352 22.806 22.270 21.744 21.226 20.717 20.217 19.724 97.380 88.448 80.831 74.265 68.544 63.513 59.051 55.064 51.478 48.231 45.276 42.572 40.086 37.791 35.662 31.830 31.122 30.433 29.760 29.103 28.461 27.835 27.222 26.622 26.036 25.462 24.899 24.348 23.808 23.278 22.759 22.249 21.748 21.257 20.774 20.300 97.687 88.728 81.092 74.511 68.779 63.739 59.271 55.281 51.692 48.446 45.493 42.793 40.312 38.024 35.904 32.095 31.393 30.709 30.042 29.392 28.757 28.137 27.532 26.940 26.362 25.796 25.242 24.700 24.169 23.649 23.139 22.639 22.149 21.668 21.196 20.733 97.982 88.996 81.341 74.746 69.003 63.955 59.481 55.486 51.895 48.647 45.695 42.997 40.520 38.237 36.124 32.331 31.633 30.953 30.290 29.645 29.014 28.400 27.799 27.213 26.640 26.080 25.532 24.996 24.471 23.958 23.455 22.962 22.478 22.004 21.540 21.083 98.267 89.255 81.581 74.972 69.218 64.161 59.681 55.681 52.087 48.838 45.886 43.189 40.714 38.435 36.326 32.545 31.850 31.173 30.513 29.871 29.244 28.633 28.036 27.454 26.885 26.329 25.785 25.253 24.733 24.224 23.726 23.238 22.759 22.290 21.831 21.380 98.544 89.506 81.813 75.189 69.425 64.360 59.873 55.869 52.271 49.020 46.066 43.370 40.897 38.619 36.514 32.741 32.048 31.374 30.717 30.076 29.452 28.844 28.250 27.670 27.104 26.551 26.011 25.482 24.966 24.460 23.965 23.480 23.006 22.540 22.084 21.637 99999.999 89.749 82.038 75.400 69.625 64.552 60.058 56.049 52.447 49.194 46.239 43.542 41.069 38.793 36.690 32.924 32.233 31.560 30.904 30.266 29.644 29.037 28.445 27.868 27.304 26.753 26.215 25.689 25.175 24.672 24.180 23.698 23.226 22.763 22.310 21.866 NO3- NO3(-) P-T:All Charge =-1. 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-27.789 -25.668 -23.699 -21.860 -20.137 -18.516 -15.533 -14.973 -14.423 -13.884 -13.355 -12.835 -12.324 -11.822 -11.328 -10.842 -10.363 -9.892 -9.428 -8.971 -8.520 -8.075 -7.637 -7.204 -6.777 -6.356 -5.940 -60.001 -54.526 -49.754 -45.558 -41.832 -38.497 -35.488 -32.754 -30.256 -27.960 -25.839 -23.870 -22.034 -20.316 -18.701 -15.738 -15.183 -14.638 -14.105 -13.582 -13.069 -12.565 -12.070 -11.584 -11.106 -10.636 -10.174 -9.719 -9.272 -8.831 -8.397 -7.970 -7.549 -7.133 -6.724 -6.320 -60.329 -54.801 -49.998 -45.779 -42.037 -38.689 -35.670 -32.929 -30.425 -28.126 -26.002 -24.033 -22.198 -20.482 -18.871 -15.919 -15.367 -14.827 -14.297 -13.778 -13.268 -12.769 -12.279 -11.798 -11.325 -10.860 -10.404 -9.955 -9.514 -9.080 -8.652 -8.232 -7.817 -7.409 -7.007 -6.611 -60.659 -55.076 -50.240 -45.999 -42.240 -38.878 -35.849 -33.100 -30.590 -28.286 -26.159 -24.188 -22.353 -20.638 -19.029 -16.085 -15.535 -14.996 -14.469 -13.952 -13.446 -12.949 -12.462 -11.984 -11.515 -11.054 -10.601 -10.156 -9.719 -9.289 -8.866 -8.450 -8.040 -7.637 -7.239 -6.848 -60.991 -55.352 -50.482 -46.217 -42.440 -39.066 -36.026 -33.268 -30.752 -28.442 -26.312 -24.338 -22.501 -20.786 -19.178 -16.238 -15.689 -15.152 -14.627 -14.112 -13.607 -13.112 -12.627 -12.151 -11.685 -11.226 -10.776 -10.334 -9.899 -9.472 -9.052 -8.638 -8.232 -7.831 -7.437 -7.049 99999.999 -55.628 -50.722 -46.433 -42.640 -39.251 -36.200 -33.434 -30.910 -28.595 -26.461 -24.484 -22.645 -20.928 -19.320 -16.383 -15.835 -15.298 -14.773 -14.260 -13.756 -13.263 -12.779 -12.305 -11.839 -11.383 -10.934 -10.494 -10.061 -9.636 -9.217 -8.806 -8.402 -8.003 -7.612 -7.226 NO3- NO3(-) P-T:All Charge =-1. Radius(Å) = 2.97 Alk. = 0.000 Ref: Shock07 5 -1.000 1 1.000 32 1.000 4 -1.000 6 -1.000 2 93.990 85.458 78.204 71.968 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 93.990 85.458 78.204 71.968 66.550 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 93.991 85.459 78.205 71.969 66.551 61.798 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 93.992 85.460 78.206 71.970 66.552 61.799 57.593 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 93.995 85.463 78.209 71.973 66.554 61.801 57.595 53.845 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 93.999 85.467 78.213 71.976 66.558 61.805 57.599 53.849 50.481 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 94.006 85.473 78.218 71.982 66.563 61.810 57.604 53.854 50.486 47.441 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 94.015 85.482 78.227 71.990 66.571 61.817 57.611 53.861 50.493 47.448 44.677 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 94.028 85.494 78.239 72.001 66.582 61.828 57.621 53.871 50.503 47.459 44.688 42.150 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 94.045 85.510 78.254 72.016 66.596 61.841 57.635 53.884 50.516 47.472 44.703 42.166 39.826 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 94.067 85.531 78.274 72.035 66.614 61.859 57.652 53.901 50.534 47.490 44.721 42.186 39.849 37.680 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 94.095 85.559 78.300 72.060 66.638 61.882 57.675 53.924 50.556 47.512 44.745 42.212 39.879 37.713 35.688 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 94.117 85.580 78.320 72.079 66.656 61.900 57.692 53.941 50.573 47.530 44.763 42.232 39.901 37.739 35.709 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 94.147 85.609 78.348 72.106 66.682 61.925 57.717 53.965 50.597 47.554 44.789 42.259 39.932 37.776 35.751 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 94.178 85.639 78.376 72.133 66.708 61.950 57.741 53.989 50.621 47.579 44.814 42.286 39.962 37.811 35.795 32.709 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 94.209 85.668 78.404 72.159 66.734 61.975 57.765 54.012 50.645 47.602 44.838 42.312 39.992 37.846 35.838 32.523 31.974 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 94.239 85.697 78.432 72.186 66.759 61.999 57.789 54.036 50.668 47.626 44.862 42.338 40.020 37.878 35.880 32.496 31.891 31.323 30.774 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 94.268 85.726 78.459 72.212 66.784 62.023 57.812 54.059 50.691 47.649 44.886 42.363 40.047 37.910 35.919 32.499 31.876 31.280 30.711 30.158 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 94.298 85.754 78.486 72.238 66.809 62.047 57.836 54.082 50.714 47.672 44.910 42.388 40.074 37.940 35.957 32.513 31.882 31.274 30.688 30.124 29.574 29.027 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 94.327 85.783 78.513 72.263 66.833 62.071 57.859 54.105 50.736 47.695 44.933 42.412 40.100 37.969 35.992 32.532 31.897 31.282 30.688 30.114 29.558 29.015 28.480 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 94.356 85.811 78.540 72.289 66.858 62.095 57.882 54.127 50.758 47.717 44.955 42.435 40.125 37.996 36.024 32.553 31.916 31.298 30.699 30.119 29.556 29.010 28.476 27.952 27.434 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 94.385 85.838 78.567 72.314 66.882 62.118 57.904 54.150 50.781 47.739 44.978 42.459 40.149 38.023 36.055 32.575 31.936 31.316 30.715 30.131 29.564 29.014 28.478 27.956 27.443 26.938 26.439 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 94.413 85.866 78.593 72.339 66.906 62.141 57.927 54.172 50.802 47.761 45.000 42.481 40.173 38.048 36.084 32.597 31.958 31.337 30.733 30.147 29.578 29.025 28.487 27.963 27.451 26.950 26.458 25.974 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 94.442 85.893 78.619 72.364 66.930 62.164 57.949 54.193 50.824 47.782 45.022 42.503 40.196 38.073 36.111 32.620 31.980 31.358 30.754 30.166 29.595 29.040 28.500 27.974 27.462 26.961 26.472 25.992 25.522 25.060 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 94.470 85.920 78.645 72.389 66.953 62.187 57.971 54.215 50.845 47.804 45.043 42.525 40.218 38.096 36.136 32.643 32.002 31.380 30.775 30.187 29.615 29.058 28.516 27.989 27.475 26.974 26.485 26.007 25.540 25.082 24.634 99999.999 99999.999 99999.999 99999.999 99999.999 94.498 85.947 78.670 72.413 66.977 62.209 57.993 54.237 50.867 47.825 45.064 42.547 40.240 38.119 36.161 32.665 32.025 31.402 30.797 30.208 29.635 29.078 28.535 28.006 27.492 26.990 26.500 26.022 25.556 25.100 24.653 24.217 23.791 99999.999 99999.999 99999.999 94.525 85.974 78.696 72.437 67.000 62.232 58.015 54.258 50.888 47.846 45.085 42.568 40.262 38.141 36.183 32.688 32.047 31.425 30.819 30.230 29.657 29.098 28.555 28.025 27.510 27.007 26.517 26.039 25.572 25.116 24.671 24.236 23.811 23.396 99999.999 99999.999 94.553 86.001 78.721 72.462 67.023 62.254 58.037 54.279 50.908 47.866 45.106 42.589 40.283 38.163 36.206 32.710 32.070 31.447 30.841 30.252 29.678 29.120 28.576 28.046 27.529 27.026 26.535 26.056 25.589 25.133 24.688 24.254 23.829 23.415 23.011 22.616 94.580 86.027 78.746 72.486 67.046 62.276 58.058 54.300 50.929 47.887 45.127 42.609 40.304 38.184 36.227 32.732 32.092 31.469 30.863 30.274 29.700 29.141 28.597 28.066 27.550 27.046 26.554 26.075 25.608 25.151 24.706 24.271 23.847 23.433 23.028 22.634 94.841 86.281 78.988 72.716 67.267 62.489 58.264 54.501 51.127 48.082 45.321 42.804 40.500 38.382 36.428 32.939 32.300 31.678 31.074 30.485 29.912 29.354 28.810 28.279 27.762 27.257 26.765 26.284 25.815 25.357 24.909 24.472 24.044 23.626 23.218 22.819 95.086 86.519 79.217 72.934 67.475 62.689 58.458 54.689 51.311 48.264 45.501 42.983 40.679 38.562 36.609 33.124 32.486 31.866 31.262 30.675 30.103 29.546 29.003 28.474 27.958 27.455 26.964 26.484 26.016 25.559 25.112 24.675 24.248 23.830 23.422 23.022 95.319 86.746 79.433 73.141 67.673 62.879 58.641 54.867 51.484 48.434 45.669 43.150 40.845 38.728 36.775 33.293 32.655 32.036 31.433 30.846 30.276 29.720 29.178 28.650 28.135 27.633 27.143 26.665 26.198 25.742 25.296 24.860 24.434 24.018 23.610 23.212 95.541 86.963 79.641 73.339 67.862 63.060 58.816 55.036 51.649 48.595 45.827 43.306 41.001 38.883 36.930 33.449 32.811 32.192 31.590 31.004 30.434 29.878 29.337 28.810 28.296 27.795 27.306 26.828 26.362 25.907 25.463 25.028 24.603 24.188 23.781 23.384 95.754 87.171 79.840 73.529 68.044 63.235 58.983 55.198 51.806 48.749 45.978 43.455 41.148 39.029 37.076 33.594 32.957 32.338 31.736 31.150 30.580 30.025 29.485 28.958 28.445 27.944 27.455 26.979 26.513 26.059 25.615 25.181 24.757 24.343 23.937 23.540 95.959 87.372 80.033 73.713 68.220 63.403 59.145 55.355 51.958 48.897 46.123 43.597 41.288 39.167 37.213 33.731 33.094 32.475 31.873 31.287 30.718 30.163 29.623 29.096 28.583 28.083 27.594 27.118 26.653 26.199 25.756 25.323 24.899 24.485 24.081 23.684 96.159 87.568 80.219 73.891 68.390 63.566 59.302 55.506 52.105 49.039 46.262 43.734 41.422 39.300 37.345 33.861 33.224 32.605 32.003 31.417 30.847 30.292 29.752 29.226 28.713 28.213 27.725 27.249 26.784 26.331 25.888 25.455 25.032 24.618 24.214 23.818 99999.999 87.757 80.401 74.064 68.555 63.724 59.454 55.653 52.247 49.177 46.396 43.865 41.551 39.427 37.471 33.985 33.347 32.728 32.126 31.540 30.970 30.415 29.875 29.349 28.836 28.336 27.848 27.372 26.907 26.454 26.011 25.578 25.156 24.742 24.338 23.943 N2,aq N2(0) P-T:All Charge = 0. Radius(Å) = 9.99 Alk. = 0.000 Ref: Shock07 5 -1.250 1 -3.000 2 -0.750 6 2.000 32 0.750 4 6.756 5.759 4.758 3.788 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.756 5.759 4.758 3.788 2.856 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.757 5.760 4.759 3.789 2.857 1.962 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.760 5.763 4.761 3.791 2.859 1.964 1.101 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.765 5.767 4.765 3.795 2.863 1.967 1.104 0.267 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.772 5.773 4.771 3.801 2.868 1.973 1.110 0.273 -0.545 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.783 5.783 4.780 3.809 2.877 1.982 1.118 0.282 -0.536 -1.343 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.798 5.797 4.793 3.822 2.889 1.994 1.131 0.294 -0.523 -1.329 -2.139 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.820 5.816 4.812 3.839 2.906 2.010 1.147 0.311 -0.504 -1.309 -2.116 -2.945 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.848 5.842 4.836 3.862 2.928 2.032 1.170 0.334 -0.480 -1.283 -2.086 -2.908 -3.781 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.885 5.876 4.867 3.892 2.958 2.061 1.199 0.364 -0.449 -1.249 -2.048 -2.861 -3.718 -4.684 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.933 5.919 4.908 3.931 2.995 2.098 1.236 0.402 -0.409 -1.206 -1.999 -2.803 -3.641 -4.564 -5.766 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.969 5.953 4.939 3.961 3.024 2.127 1.264 0.431 -0.379 -1.174 -1.963 -2.759 -3.585 -4.480 -5.581 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.022 6.000 4.984 4.003 3.065 2.167 1.305 0.473 -0.336 -1.127 -1.911 -2.699 -3.508 -4.372 -5.383 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.073 6.048 5.028 4.046 3.106 2.208 1.345 0.514 -0.293 -1.082 -1.861 -2.641 -3.436 -4.274 -5.222 -8.403 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.125 6.094 5.072 4.088 3.147 2.248 1.385 0.554 -0.251 -1.037 -1.812 -2.584 -3.367 -4.183 -5.084 -7.175 -8.065 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.175 6.141 5.115 4.129 3.187 2.287 1.425 0.594 -0.210 -0.993 -1.764 -2.530 -3.302 -4.099 -4.962 -6.795 -7.353 -8.074 -9.048 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.226 6.187 5.159 4.170 3.227 2.326 1.464 0.634 -0.169 -0.950 -1.717 -2.477 -3.240 -4.020 -4.852 -6.561 -7.014 -7.538 -8.168 -8.943 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.275 6.233 5.202 4.211 3.267 2.365 1.503 0.673 -0.128 -0.908 -1.672 -2.426 -3.180 -3.946 -4.751 -6.386 -6.787 -7.227 -7.723 -8.294 -8.958 -9.722 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.325 6.278 5.244 4.252 3.306 2.404 1.541 0.712 -0.089 -0.866 -1.627 -2.377 -3.123 -3.877 -4.659 -6.243 -6.612 -7.006 -7.435 -7.907 -8.434 -9.025 -9.683 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.374 6.323 5.286 4.292 3.345 2.442 1.579 0.750 -0.049 -0.825 -1.583 -2.329 -3.068 -3.811 -4.574 -6.120 -6.467 -6.832 -7.220 -7.636 -8.088 -8.581 -9.119 -9.704 -10.329 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.422 6.368 5.328 4.332 3.384 2.480 1.617 0.788 -0.010 -0.785 -1.540 -2.282 -3.015 -3.749 -4.496 -6.011 -6.342 -6.686 -7.047 -7.428 -7.832 -8.265 -8.730 -9.228 -9.759 -10.318 -10.898 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.470 6.412 5.370 4.372 3.422 2.518 1.654 0.826 0.028 -0.745 -1.498 -2.236 -2.964 -3.690 -4.423 -5.912 -6.231 -6.560 -6.901 -7.257 -7.629 -8.022 -8.438 -8.879 -9.344 -9.833 -10.342 -10.865 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.518 6.456 5.411 4.411 3.460 2.555 1.691 0.863 0.066 -0.705 -1.456 -2.191 -2.915 -3.633 -4.355 -5.821 -6.130 -6.447 -6.773 -7.110 -7.460 -7.825 -8.207 -8.607 -9.026 -9.464 -9.919 -10.388 -10.867 -11.351 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.565 6.499 5.452 4.450 3.498 2.592 1.728 0.900 0.104 -0.667 -1.415 -2.147 -2.867 -3.579 -4.292 -5.737 -6.038 -6.345 -6.659 -6.982 -7.315 -7.659 -8.016 -8.387 -8.772 -9.172 -9.586 -10.013 -10.449 -10.892 -11.337 99999.999 99999.999 99999.999 99999.999 99999.999 7.612 6.543 5.493 4.489 3.536 2.629 1.764 0.937 0.141 -0.628 -1.375 -2.104 -2.820 -3.527 -4.232 -5.658 -5.952 -6.251 -6.555 -6.867 -7.186 -7.514 -7.852 -8.201 -8.561 -8.932 -9.315 -9.709 -10.111 -10.520 -10.932 -11.346 -11.757 99999.999 99999.999 99999.999 7.659 6.586 5.534 4.528 3.573 2.665 1.800 0.973 0.178 -0.590 -1.335 -2.062 -2.774 -3.477 -4.175 -5.583 -5.871 -6.163 -6.460 -6.762 -7.070 -7.385 -7.708 -8.039 -8.380 -8.730 -9.088 -9.456 -9.831 -10.212 -10.597 -10.984 -11.371 -11.755 99999.999 99999.999 7.705 6.629 5.574 4.566 3.610 2.702 1.836 1.009 0.214 -0.553 -1.296 -2.021 -2.730 -3.429 -4.121 -5.512 -5.795 -6.081 -6.371 -6.665 -6.964 -7.269 -7.580 -7.897 -8.222 -8.554 -8.894 -9.240 -9.593 -9.952 -10.314 -10.679 -11.044 -11.408 -11.769 -12.124 7.750 6.671 5.614 4.605 3.647 2.738 1.872 1.045 0.250 -0.515 -1.258 -1.980 -2.686 -3.381 -4.069 -5.444 -5.723 -6.004 -6.288 -6.575 -6.866 -7.162 -7.463 -7.769 -8.081 -8.399 -8.723 -9.053 -9.388 -9.728 -10.072 -10.417 -10.764 -11.110 -11.454 -11.795 8.190 7.081 6.001 4.974 4.003 3.085 2.215 1.387 0.595 -0.164 -0.895 -1.602 -2.288 -2.956 -3.609 -4.884 -5.136 -5.387 -5.637 -5.887 -6.137 -6.387 -6.637 -6.888 -7.139 -7.390 -7.642 -7.894 -8.148 -8.401 -8.655 -8.910 -9.164 -9.419 -9.673 -9.926 8.601 7.467 6.367 5.324 4.341 3.414 2.538 1.706 0.915 0.159 -0.566 -1.263 -1.937 -2.589 -3.223 -4.445 -4.683 -4.919 -5.154 -5.388 -5.620 -5.851 -6.081 -6.310 -6.538 -6.765 -6.992 -7.217 -7.442 -7.667 -7.890 -8.113 -8.335 -8.557 -8.777 -8.997 8.988 7.835 6.716 5.658 4.663 3.727 2.844 2.009 1.216 0.461 -0.261 -0.953 -1.618 -2.260 -2.881 -4.070 -4.300 -4.528 -4.754 -4.978 -5.200 -5.421 -5.640 -5.857 -6.072 -6.286 -6.499 -6.711 -6.921 -7.130 -7.338 -7.545 -7.750 -7.955 -8.158 -8.361 9.357 8.186 7.050 5.978 4.971 4.026 3.136 2.296 1.501 0.746 0.025 -0.663 -1.324 -1.959 -2.572 -3.738 -3.963 -4.185 -4.405 -4.623 -4.839 -5.052 -5.264 -5.473 -5.681 -5.887 -6.091 -6.294 -6.495 -6.695 -6.893 -7.090 -7.285 -7.480 -7.672 -7.864 9.710 8.524 7.372 6.287 5.269 4.314 3.417 2.572 1.774 1.016 0.296 -0.391 -1.048 -1.679 -2.286 -3.437 -3.658 -3.876 -4.092 -4.306 -4.517 -4.725 -4.932 -5.136 -5.339 -5.539 -5.738 -5.934 -6.129 -6.323 -6.514 -6.705 -6.893 -7.080 -7.266 -7.451 10.050 8.849 7.684 6.585 5.556 4.592 3.688 2.838 2.035 1.275 0.554 -0.133 -0.788 -1.416 -2.019 -3.159 -3.377 -3.593 -3.806 -4.016 -4.224 -4.429 -4.632 -4.833 -5.031 -5.228 -5.422 -5.614 -5.805 -5.994 -6.181 -6.367 -6.550 -6.733 -6.914 -7.093 10.378 9.165 7.985 6.874 5.834 4.862 3.950 3.094 2.287 1.524 0.801 0.114 -0.541 -1.167 -1.767 -2.899 -3.116 -3.329 -3.540 -3.748 -3.953 -4.156 -4.356 -4.554 -4.750 -4.944 -5.135 -5.324 -5.512 -5.697 -5.881 -6.063 -6.244 -6.422 -6.600 -6.775 99999.999 9.471 8.278 7.155 6.104 5.123 4.205 3.342 2.531 1.765 1.039 0.351 -0.305 -0.930 -1.529 -2.655 -2.870 -3.082 -3.291 -3.498 -3.701 -3.902 -4.101 -4.297 -4.490 -4.682 -4.871 -5.058 -5.243 -5.426 -5.607 -5.787 -5.965 -6.141 -6.315 -6.488 N2O2-2 N2O2-2 P-T:All Charge =-2. Radius(Å) = 3.00 Alk. = 0.000 Ref: Shock07 5 -3.000 1 -1.000 6 -2.000 2 2.000 32 1.000 4 110.872 101.591 93.764 87.081 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 110.872 101.591 93.764 87.081 81.313 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 110.872 101.591 93.764 87.081 81.313 76.288 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 110.873 101.591 93.765 87.081 81.313 76.288 71.876 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 110.874 101.592 93.765 87.082 81.313 76.288 71.876 67.978 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 110.875 101.593 93.766 87.083 81.314 76.288 71.876 67.978 64.515 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 110.878 101.595 93.767 87.084 81.314 76.289 71.877 67.978 64.514 61.425 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 110.881 101.597 93.769 87.085 81.316 76.290 71.877 67.978 64.514 61.424 58.663 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 110.886 101.600 93.772 87.087 81.317 76.291 71.878 67.978 64.513 61.422 58.659 56.194 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 110.892 101.605 93.775 87.090 81.319 76.292 71.879 67.978 64.512 61.419 58.655 56.185 53.994 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 110.900 101.610 93.779 87.093 81.322 76.294 71.880 67.978 64.511 61.416 58.649 56.173 53.972 52.055 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 110.910 101.618 93.785 87.097 81.325 76.297 71.881 67.979 64.510 61.413 58.641 56.160 53.947 52.003 50.426 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 110.918 101.623 93.789 87.101 81.328 76.299 71.883 67.979 64.509 61.410 58.636 56.150 53.929 51.969 50.330 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 110.929 101.631 93.795 87.105 81.332 76.302 71.884 67.979 64.508 61.407 58.629 56.138 53.906 51.926 50.232 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 110.940 101.638 93.801 87.110 81.335 76.304 71.886 67.980 64.507 61.404 58.623 56.126 53.886 51.889 50.156 47.812 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 110.951 101.646 93.806 87.115 81.339 76.307 71.888 67.981 64.506 61.401 58.617 56.116 53.868 51.856 50.092 47.134 46.887 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 110.961 101.653 93.812 87.119 81.343 76.310 71.890 67.981 64.505 61.399 58.612 56.106 53.851 51.828 50.039 46.944 46.507 46.184 46.036 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 110.971 101.660 93.817 87.124 81.346 76.313 71.892 67.982 64.505 61.396 58.607 56.097 53.836 51.802 49.993 46.836 46.339 45.903 45.549 45.302 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 110.981 101.667 93.823 87.128 81.350 76.315 71.893 67.983 64.504 61.394 58.603 56.089 53.823 51.780 49.952 46.760 46.235 45.752 45.320 44.951 44.657 44.443 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 110.991 101.674 93.828 87.132 81.353 76.318 71.895 67.984 64.504 61.392 58.599 56.082 53.810 51.759 49.918 46.702 46.159 45.650 45.180 44.754 44.379 44.060 43.799 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 111.001 101.681 93.833 87.136 81.357 76.320 71.897 67.985 64.504 61.391 58.595 56.075 53.800 51.742 49.887 46.655 46.099 45.574 45.082 44.624 44.205 43.828 43.495 43.206 42.958 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 111.010 101.687 93.839 87.141 81.360 76.323 71.899 67.986 64.503 61.389 58.591 56.069 53.790 51.726 49.861 46.615 46.051 45.515 45.007 44.529 44.084 43.671 43.295 42.954 42.649 42.376 42.131 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 111.020 101.694 93.844 87.145 81.363 76.326 71.901 67.987 64.503 61.388 58.588 56.064 53.781 51.712 49.839 46.581 46.010 45.465 44.947 44.455 43.992 43.557 43.152 42.778 42.434 42.118 41.830 41.564 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 111.029 101.700 93.848 87.149 81.366 76.328 71.903 67.987 64.503 61.386 58.585 56.059 53.773 51.700 49.819 46.550 45.974 45.423 44.896 44.395 43.918 43.468 43.044 42.646 42.275 41.930 41.609 41.311 41.031 40.767 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 111.038 101.706 93.853 87.153 81.370 76.331 71.904 67.988 64.503 61.385 58.583 56.054 53.766 51.689 49.802 46.524 45.943 45.386 44.853 44.344 43.858 43.396 42.958 42.543 42.153 41.786 41.442 41.118 40.813 40.525 40.250 99999.999 99999.999 99999.999 99999.999 99999.999 111.046 101.712 93.858 87.156 81.373 76.333 71.906 67.990 64.503 61.384 58.580 56.050 53.759 51.679 49.788 46.499 45.915 45.354 44.816 44.300 43.807 43.336 42.887 42.460 42.056 41.673 41.310 40.967 40.643 40.335 40.041 39.759 39.486 99999.999 99999.999 99999.999 111.055 101.718 93.863 87.160 81.376 76.336 71.908 67.991 64.504 61.383 58.578 56.046 53.753 51.670 49.775 46.477 45.890 45.325 44.782 44.262 43.762 43.284 42.827 42.391 41.975 41.580 41.204 40.846 40.506 40.182 39.872 39.575 39.289 39.011 99999.999 99999.999 111.064 101.724 93.867 87.164 81.379 76.338 71.910 67.992 64.504 61.382 58.576 56.043 53.748 51.662 49.764 46.457 45.867 45.299 44.753 44.228 43.723 43.239 42.776 42.332 41.908 41.502 41.115 40.746 40.394 40.057 39.735 39.425 39.127 38.838 38.557 38.283 111.072 101.730 93.872 87.168 81.382 76.341 71.911 67.993 64.504 61.382 58.574 56.039 53.742 51.655 49.754 46.439 45.846 45.275 44.726 44.197 43.688 43.200 42.731 42.281 41.849 41.436 41.041 40.662 40.300 39.952 39.619 39.299 38.991 38.693 38.403 38.121 111.148 101.783 93.913 87.201 81.410 76.363 71.929 68.004 64.508 61.378 58.560 56.014 53.704 51.600 49.680 46.310 45.702 45.115 44.547 43.998 43.468 42.954 42.458 41.977 41.513 41.064 40.629 40.208 39.801 39.407 39.026 38.657 38.299 37.952 37.615 37.289 111.212 101.827 93.947 87.229 81.433 76.382 71.944 68.015 64.514 61.378 58.554 55.999 53.680 51.566 49.633 46.233 45.618 45.023 44.447 43.889 43.348 42.825 42.317 41.825 41.349 40.886 40.438 40.003 39.581 39.171 38.773 38.387 38.013 37.648 37.295 36.951 111.267 101.864 93.976 87.253 81.453 76.399 71.957 68.025 64.520 61.379 58.550 55.990 53.664 51.542 49.601 46.180 45.561 44.961 44.380 43.817 43.271 42.741 42.227 41.729 41.245 40.776 40.320 39.877 39.447 39.029 38.623 38.229 37.845 37.472 37.109 36.756 111.314 101.895 94.000 87.272 81.469 76.413 71.969 68.034 64.526 61.382 58.549 55.984 53.653 51.525 49.578 46.143 45.520 44.917 44.332 43.765 43.215 42.682 42.164 41.661 41.173 40.699 40.238 39.791 39.356 38.933 38.521 38.121 37.732 37.353 36.985 36.626 111.353 101.921 94.019 87.289 81.483 76.425 71.979 68.041 64.532 61.385 58.548 55.980 53.644 51.513 49.561 46.114 45.489 44.883 44.296 43.726 43.173 42.637 42.116 41.611 41.119 40.642 40.178 39.727 39.289 38.862 38.447 38.043 37.650 37.268 36.895 36.532 111.387 101.941 94.035 87.301 81.494 76.434 71.986 68.047 64.536 61.387 58.548 55.977 53.638 51.503 49.547 46.091 45.464 44.857 44.267 43.696 43.141 42.602 42.079 41.571 41.078 40.598 40.131 39.678 39.237 38.808 38.390 37.983 37.588 37.202 36.827 36.461 111.414 101.957 94.047 87.311 81.502 76.441 71.992 68.052 64.539 61.388 58.548 55.974 53.633 51.495 49.536 46.073 45.445 44.835 44.244 43.671 43.115 42.574 42.049 41.540 41.044 40.563 40.094 39.639 39.196 38.765 38.345 37.936 37.538 37.151 36.773 36.406 99999.999 101.969 94.056 87.318 81.508 76.446 71.996 68.055 64.541 61.389 58.547 55.972 53.629 51.488 49.526 46.058 45.428 44.818 44.225 43.651 43.093 42.551 42.025 41.514 41.017 40.534 40.064 39.607 39.163 38.730 38.308 37.898 37.499 37.110 36.731 36.361 N2O2-2 N2O2-2 P-T:All Charge =-2. Radius(Å) = 3.00 Alk. = 0.000 Ref: Shock07 4 -4.000 1 -2.000 2 2.000 32 2.000 31 -41.227 -36.726 -32.675 -29.033 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -41.227 -36.726 -32.675 -29.033 -25.736 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -41.228 -36.727 -32.676 -29.034 -25.738 -22.730 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -41.231 -36.730 -32.679 -29.036 -25.740 -22.733 -19.965 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -41.235 -36.734 -32.683 -29.040 -25.744 -22.737 -19.969 -17.399 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -41.241 -36.741 -32.690 -29.047 -25.750 -22.743 -19.976 -17.406 -14.995 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -41.251 -36.751 -32.700 -29.057 -25.760 -22.753 -19.985 -17.416 -15.006 -12.719 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -41.266 -36.766 -32.714 -29.070 -25.774 -22.766 -19.999 -17.431 -15.022 -12.737 -10.534 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -41.286 -36.786 -32.734 -29.090 -25.793 -22.785 -20.019 -17.451 -15.044 -12.762 -10.564 -8.398 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -41.312 -36.813 -32.760 -29.115 -25.818 -22.811 -20.044 -17.477 -15.073 -12.794 -10.603 -8.451 -6.259 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -41.347 -36.848 -32.794 -29.149 -25.851 -22.843 -20.078 -17.512 -15.110 -12.836 -10.654 -8.517 -6.358 -4.028 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -41.392 -36.893 -32.839 -29.192 -25.893 -22.886 -20.121 -17.557 -15.158 -12.889 -10.716 -8.598 -6.475 -4.235 -1.442 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -41.427 -36.928 -32.873 -29.225 -25.926 -22.918 -20.153 -17.591 -15.194 -12.930 -10.764 -8.658 -6.559 -4.374 -1.810 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -41.477 -36.979 -32.922 -29.273 -25.973 -22.964 -20.200 -17.639 -15.245 -12.986 -10.830 -8.740 -6.672 -4.550 -2.177 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -41.527 -37.029 -32.971 -29.320 -26.019 -23.010 -20.247 -17.687 -15.296 -13.042 -10.893 -8.818 -6.776 -4.705 -2.459 5.137 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -41.577 -37.079 -33.019 -29.367 -26.065 -23.056 -20.292 -17.734 -15.345 -13.096 -10.955 -8.893 -6.874 -4.845 -2.694 2.315 4.385 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -41.627 -37.129 -33.067 -29.414 -26.111 -23.101 -20.338 -17.780 -15.394 -13.148 -11.015 -8.964 -6.965 -4.973 -2.897 1.499 2.795 4.457 6.671 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -41.677 -37.178 -33.116 -29.461 -26.156 -23.146 -20.382 -17.826 -15.442 -13.200 -11.073 -9.033 -7.051 -5.090 -3.075 1.030 2.079 3.287 4.730 6.486 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -41.728 -37.228 -33.163 -29.507 -26.201 -23.190 -20.427 -17.871 -15.489 -13.251 -11.129 -9.099 -7.133 -5.198 -3.234 0.697 1.627 2.643 3.780 5.080 6.578 8.279 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -41.778 -37.277 -33.211 -29.553 -26.246 -23.234 -20.471 -17.916 -15.536 -13.301 -11.184 -9.162 -7.210 -5.298 -3.377 0.437 1.296 2.208 3.191 4.269 5.464 6.793 8.256 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -41.828 -37.327 -33.259 -29.599 -26.290 -23.278 -20.515 -17.960 -15.582 -13.349 -11.238 -9.224 -7.283 -5.391 -3.506 0.222 1.033 1.879 2.771 3.723 4.749 5.862 7.069 8.368 9.743 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -41.878 -37.376 -33.306 -29.645 -26.334 -23.321 -20.558 -18.004 -15.627 -13.397 -11.290 -9.283 -7.353 -5.478 -3.623 0.037 0.814 1.614 2.447 3.319 4.240 5.220 6.265 7.378 8.556 9.786 11.051 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -41.928 -37.425 -33.353 -29.690 -26.378 -23.364 -20.601 -18.048 -15.672 -13.445 -11.341 -9.340 -7.420 -5.559 -3.730 -0.126 0.625 1.392 2.181 2.999 3.850 4.742 5.680 6.668 7.705 8.788 9.907 11.050 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -41.978 -37.474 -33.400 -29.735 -26.422 -23.407 -20.643 -18.091 -15.716 -13.491 -11.391 -9.396 -7.484 -5.636 -3.827 -0.271 0.458 1.199 1.957 2.734 3.536 4.366 5.230 6.130 7.068 8.042 9.048 10.078 11.125 12.175 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -42.028 -37.523 -33.447 -29.780 -26.466 -23.450 -20.685 -18.133 -15.760 -13.537 -11.441 -9.450 -7.545 -5.708 -3.917 -0.404 0.308 1.029 1.761 2.508 3.272 4.058 4.867 5.704 6.569 7.462 8.381 9.323 10.282 11.249 12.217 99999.999 99999.999 99999.999 99999.999 99999.999 -42.079 -37.571 -33.494 -29.825 -26.509 -23.492 -20.727 -18.175 -15.803 -13.582 -11.489 -9.502 -7.605 -5.777 -4.000 -0.526 0.172 0.876 1.588 2.311 3.046 3.797 4.565 5.354 6.164 6.996 7.849 8.722 9.609 10.507 11.408 12.308 13.199 99999.999 99999.999 99999.999 -42.129 -37.620 -33.540 -29.869 -26.552 -23.534 -20.769 -18.217 -15.846 -13.626 -11.536 -9.554 -7.662 -5.842 -4.078 -0.639 0.048 0.737 1.433 2.135 2.847 3.570 4.307 5.059 5.827 6.612 7.413 8.230 9.060 9.900 10.745 11.592 12.434 13.266 99999.999 99999.999 -42.179 -37.668 -33.586 -29.914 -26.595 -23.576 -20.810 -18.258 -15.888 -13.670 -11.582 -9.604 -7.717 -5.905 -4.151 -0.745 -0.068 0.609 1.291 1.977 2.670 3.371 4.082 4.804 5.538 6.286 7.047 7.819 8.603 9.396 10.194 10.994 11.792 12.585 13.367 14.136 -42.229 -37.717 -33.633 -29.958 -26.637 -23.617 -20.851 -18.299 -15.930 -13.714 -11.628 -9.653 -7.771 -5.966 -4.220 -0.844 -0.177 0.491 1.160 1.832 2.509 3.192 3.882 4.580 5.288 6.005 6.732 7.470 8.216 8.969 9.727 10.488 11.248 12.005 12.754 13.493 -42.729 -38.196 -34.087 -30.391 -27.054 -24.021 -21.247 -18.693 -16.327 -14.121 -12.053 -10.103 -8.255 -6.495 -4.810 -1.619 -1.004 -0.394 0.210 0.809 1.404 1.995 2.583 3.168 3.751 4.332 4.911 5.488 6.064 6.638 7.211 7.782 8.351 8.918 9.483 10.044 -43.229 -38.667 -34.531 -30.811 -27.455 -24.407 -21.623 -19.064 -16.697 -14.494 -12.435 -10.499 -8.670 -6.936 -5.283 -2.184 -1.592 -1.009 -0.432 0.137 0.699 1.255 1.806 2.350 2.890 3.424 3.954 4.479 5.001 5.518 6.031 6.540 7.046 7.548 8.046 8.541 -43.729 -39.133 -34.967 -31.222 -27.844 -24.781 -21.985 -19.417 -17.045 -14.843 -12.787 -10.859 -9.042 -7.323 -5.690 -2.646 -2.067 -1.498 -0.937 -0.385 0.160 0.697 1.228 1.751 2.269 2.780 3.285 3.785 4.279 4.768 5.252 5.732 6.207 6.677 7.143 7.605 -44.228 -39.594 -35.395 -31.624 -28.225 -25.144 -22.334 -19.757 -17.379 -15.173 -13.118 -11.193 -9.382 -7.673 -6.054 -3.044 -2.474 -1.914 -1.363 -0.821 -0.287 0.239 0.757 1.268 1.771 2.268 2.759 3.243 3.722 4.194 4.662 5.124 5.580 6.032 6.479 6.922 -44.729 -40.052 -35.819 -32.019 -28.598 -25.499 -22.675 -20.086 -17.700 -15.490 -13.432 -11.508 -9.701 -7.998 -6.386 -3.399 -2.835 -2.281 -1.737 -1.202 -0.675 -0.157 0.353 0.855 1.350 1.838 2.319 2.793 3.261 3.723 4.179 4.630 5.075 5.515 5.950 6.381 -45.232 -40.507 -36.238 -32.410 -28.965 -25.848 -23.008 -20.408 -18.013 -15.796 -13.734 -11.808 -10.002 -8.302 -6.695 -3.724 -3.164 -2.614 -2.075 -1.544 -1.023 -0.510 -0.005 0.491 0.980 1.461 1.936 2.403 2.864 3.319 3.768 4.211 4.648 5.080 5.507 5.929 -45.736 -40.962 -36.654 -32.796 -29.328 -26.191 -23.336 -20.722 -18.317 -16.093 -14.026 -12.097 -10.290 -8.591 -6.987 -4.026 -3.468 -2.922 -2.385 -1.858 -1.340 -0.831 -0.330 0.162 0.647 1.124 1.594 2.056 2.513 2.962 3.406 3.843 4.275 4.701 5.122 5.538 99999.999 -41.416 -37.067 -33.179 -29.686 -26.529 -23.658 -21.031 -18.615 -16.383 -14.310 -12.377 -10.567 -8.867 -7.264 -4.309 -3.754 -3.209 -2.674 -2.149 -1.633 -1.127 -0.629 -0.140 0.342 0.816 1.282 1.742 2.194 2.640 3.080 3.514 3.942 4.364 4.781 5.193 HN2O2- HNO2- P-T:All Charge =-1. Radius(Å) = 1.81 Alk. = 0.000 Ref: Shock07 5 -2.000 1 -1.000 6 -2.000 2 2.000 32 1.000 4 99.351 90.596 83.113 76.653 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99.351 90.596 83.113 76.653 71.020 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99.353 90.597 83.113 76.654 71.020 66.061 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99.416 90.653 83.165 76.703 71.067 66.107 61.703 57.763 54.213 50.993 48.053 45.348 42.840 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99.442 90.676 83.187 76.723 71.086 66.125 61.721 57.781 54.232 51.013 48.073 45.371 42.868 40.530 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99.475 90.706 83.214 76.748 71.111 66.149 61.744 57.805 54.256 51.037 48.100 45.400 42.903 40.571 38.373 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99.501 90.728 83.235 76.768 71.129 66.167 61.762 57.823 54.274 51.056 48.120 45.423 42.929 40.603 38.402 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99.537 90.760 83.264 76.796 71.156 66.193 61.788 57.848 54.300 51.083 48.148 45.454 42.965 40.647 38.455 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99.573 90.792 83.294 76.823 71.183 66.219 61.813 57.873 54.325 51.109 48.176 45.485 43.000 40.690 38.510 35.156 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99.608 90.824 83.323 76.851 71.209 66.244 61.838 57.898 54.350 51.135 48.203 45.515 43.034 40.730 38.563 34.973 34.366 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99.643 90.855 83.351 76.878 71.235 66.269 61.863 57.923 54.375 51.160 48.230 45.543 43.067 40.769 38.613 34.952 34.291 33.665 33.050 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99.677 90.886 83.380 76.905 71.260 66.294 61.887 57.947 54.399 51.185 48.256 45.572 43.098 40.806 38.661 34.963 34.283 33.630 33.002 32.387 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99.711 90.916 83.408 76.931 71.286 66.318 61.911 57.971 54.423 51.210 48.282 45.599 43.129 40.842 38.706 34.984 34.297 33.632 32.990 32.367 31.757 31.146 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99.745 90.946 83.436 76.957 71.311 66.343 61.935 57.994 54.447 51.234 48.307 45.626 43.158 40.875 38.748 35.010 34.319 33.648 32.998 32.368 31.754 31.153 30.556 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99.778 90.976 83.463 76.983 71.335 66.367 61.958 58.018 54.471 51.258 48.332 45.652 43.187 40.908 38.787 35.037 34.344 33.671 33.017 32.381 31.763 31.161 30.570 29.987 29.406 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99.811 91.005 83.491 77.009 71.360 66.390 61.982 58.041 54.494 51.282 48.356 45.678 43.214 40.938 38.824 35.065 34.371 33.697 33.040 32.402 31.781 31.176 30.585 30.006 29.436 28.872 28.313 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99.843 91.034 83.517 77.034 71.384 66.414 62.005 58.064 54.517 51.305 48.380 45.703 43.241 40.968 38.858 35.093 34.399 33.724 33.066 32.426 31.803 31.196 30.604 30.026 29.459 28.902 28.354 27.813 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99.875 91.063 83.544 77.059 71.408 66.437 62.028 58.086 54.539 51.328 48.403 45.727 43.267 40.996 38.889 35.122 34.427 33.752 33.094 32.453 31.829 31.220 30.627 30.048 29.482 28.928 28.384 27.850 27.325 26.808 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99.907 91.092 83.571 77.084 71.432 66.460 62.050 58.109 54.562 51.350 48.427 45.751 43.292 41.023 38.919 35.150 34.456 33.780 33.122 32.480 31.855 31.246 30.652 30.072 29.506 28.953 28.411 27.881 27.360 26.849 26.348 99999.999 99999.999 99999.999 99999.999 99999.999 99.938 91.120 83.597 77.109 71.456 66.483 62.073 58.131 54.584 51.373 48.449 45.775 43.317 41.048 38.947 35.177 34.484 33.808 33.150 32.508 31.883 31.273 30.679 30.099 29.532 28.979 28.438 27.909 27.391 26.883 26.386 25.898 25.421 99999.999 99999.999 99999.999 99.969 91.148 83.623 77.133 71.479 66.506 62.095 58.153 54.606 51.395 48.472 45.798 43.341 41.074 38.974 35.205 34.511 33.836 33.178 32.536 31.911 31.301 30.707 30.126 29.559 29.006 28.465 27.937 27.419 26.914 26.418 25.934 25.459 24.995 99999.999 99999.999 99.999 91.175 83.648 77.158 71.502 66.528 62.117 58.174 54.627 51.417 48.494 45.821 43.364 41.098 38.999 35.232 34.538 33.863 33.205 32.564 31.939 31.329 30.735 30.154 29.587 29.034 28.493 27.965 27.448 26.943 26.449 25.965 25.492 25.030 24.578 24.136 100.030 91.203 83.674 77.182 71.525 66.550 62.138 58.196 54.649 51.438 48.516 45.843 43.387 41.122 39.024 35.258 34.565 33.890 33.233 32.592 31.967 31.357 30.763 30.182 29.615 29.062 28.521 27.993 27.476 26.972 26.478 25.995 25.523 25.062 24.611 24.170 100.315 91.463 83.916 77.411 71.744 66.762 62.345 58.400 54.852 51.642 48.722 46.053 43.602 41.343 39.252 35.502 34.813 34.141 33.487 32.850 32.228 31.622 31.030 30.453 29.889 29.338 28.800 28.273 27.759 27.256 26.764 26.282 25.811 25.350 24.899 24.457 100.576 91.702 84.140 77.623 71.947 66.958 62.536 58.587 55.038 51.828 48.909 46.242 43.795 41.539 39.453 35.715 35.028 34.359 33.708 33.073 32.455 31.851 31.263 30.689 30.128 29.580 29.045 28.522 28.011 27.511 27.022 26.543 26.074 25.615 25.166 24.726 100.815 91.924 84.349 77.821 72.137 67.142 62.714 58.762 55.210 51.999 49.081 46.415 43.970 41.717 39.634 35.904 35.219 34.552 33.903 33.270 32.654 32.053 31.467 30.895 30.337 29.792 29.260 28.739 28.231 27.733 27.247 26.771 26.305 25.848 25.402 24.964 101.038 92.132 84.545 78.007 72.316 67.314 62.882 58.926 55.372 52.160 49.241 46.575 44.131 41.880 39.800 36.075 35.392 34.726 34.079 33.448 32.833 32.234 31.650 31.080 30.524 29.981 29.450 28.932 28.425 27.930 27.446 26.972 26.508 26.054 25.610 25.174 101.246 92.328 84.729 78.183 72.485 67.477 63.041 59.081 55.524 52.310 49.390 46.725 44.281 42.031 39.953 36.233 35.550 34.886 34.240 33.610 32.997 32.399 31.816 31.247 30.692 30.151 29.622 29.105 28.600 28.107 27.624 27.152 26.690 26.238 25.795 25.362 101.443 92.513 84.905 78.351 72.645 67.633 63.192 59.229 55.669 52.453 49.532 46.866 44.422 42.173 40.095 36.379 35.697 35.034 34.388 33.759 33.147 32.550 31.968 31.401 30.847 30.307 29.779 29.263 28.760 28.268 27.786 27.316 26.855 26.404 25.963 25.531 101.628 92.689 85.072 78.511 72.799 67.781 63.336 59.369 55.807 52.589 49.666 47.000 44.556 42.307 40.230 36.515 35.834 35.171 34.526 33.898 33.286 32.690 32.109 31.543 30.990 30.450 29.924 29.409 28.906 28.415 27.935 27.465 27.006 26.556 26.116 25.685 99999.999 92.857 85.233 78.664 72.946 67.923 63.474 59.504 55.939 52.718 49.794 47.127 44.682 42.433 40.356 36.643 35.962 35.300 34.656 34.028 33.417 32.822 32.241 31.675 31.123 30.584 30.058 29.544 29.042 28.552 28.073 27.604 27.145 26.696 26.257 25.827 HN2O2- HNO2- P-T:All Charge =-1. Radius(Å) = 1.81 Alk. = 0.000 Ref: Shock07 4 -3.000 1 -2.000 2 2.000 32 2.000 31 -52.747 -47.721 -43.327 -39.461 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -52.747 -47.721 -43.327 -39.461 -36.029 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -52.748 -47.722 -43.327 -39.461 -36.030 -32.957 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -52.749 -47.723 -43.329 -39.463 -36.031 -32.958 -30.182 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -52.751 -47.725 -43.331 -39.465 -36.033 -32.960 -30.184 -27.655 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -52.754 -47.729 -43.334 -39.468 -36.036 -32.963 -30.187 -27.658 -25.335 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -53.078 -48.058 -43.654 -39.776 -36.334 -33.254 -30.475 -27.949 -25.637 -23.505 -21.526 -19.675 -17.929 -16.266 -14.661 -11.513 -10.866 -10.204 -9.520 -8.808 -8.062 -7.276 -6.445 -5.570 -4.657 -3.718 -2.767 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -53.105 -48.084 -43.679 -39.800 -36.357 -33.276 -30.497 -27.971 -25.658 -23.527 -21.550 -19.701 -17.960 -16.304 -14.711 -11.613 -10.986 -10.349 -9.699 -9.030 -8.338 -7.618 -6.867 -6.084 -5.269 -4.428 -3.569 -2.701 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -53.132 -48.111 -43.705 -39.824 -36.380 -33.298 -30.518 -27.992 -25.680 -23.550 -21.574 -19.727 -17.990 -16.340 -14.757 -11.700 -11.089 -10.472 -9.846 -9.208 -8.554 -7.881 -7.187 -6.468 -5.726 -4.961 -4.177 -3.382 -2.582 -1.784 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -53.159 -48.137 -43.730 -39.848 -36.403 -33.320 -30.540 -28.013 -25.701 -23.572 -21.597 -19.753 -18.019 -16.375 -14.800 -11.778 -11.179 -10.577 -9.970 -9.355 -8.730 -8.092 -7.438 -6.767 -6.078 -5.372 -4.649 -3.914 -3.171 -2.426 -1.685 99999.999 99999.999 99999.999 99999.999 99999.999 -53.187 -48.164 -43.755 -39.872 -36.426 -33.342 -30.561 -28.034 -25.722 -23.593 -21.620 -19.778 -18.047 -16.407 -14.841 -11.848 -11.259 -10.670 -10.078 -9.481 -8.878 -8.265 -7.643 -7.008 -6.359 -5.697 -5.023 -4.337 -3.643 -2.945 -2.247 -1.552 -0.866 99999.999 99999.999 99999.999 -53.215 -48.190 -43.780 -39.896 -36.449 -33.364 -30.582 -28.055 -25.743 -23.615 -21.642 -19.802 -18.074 -16.439 -14.879 -11.912 -11.331 -10.752 -10.172 -9.590 -9.004 -8.412 -7.814 -7.206 -6.589 -5.962 -5.325 -4.680 -4.027 -3.369 -2.709 -2.050 -1.396 -0.750 99999.999 99999.999 -53.243 -48.217 -43.806 -39.920 -36.471 -33.386 -30.603 -28.076 -25.764 -23.636 -21.664 -19.826 -18.100 -16.469 -14.916 -11.970 -11.397 -10.826 -10.257 -9.686 -9.114 -8.539 -7.959 -7.374 -6.782 -6.183 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-45.629 -41.597 -38.031 -34.851 -31.992 -29.405 -27.049 -24.892 -22.907 -21.072 -19.368 -17.779 -16.293 -13.584 -13.079 -12.586 -12.103 -11.630 -11.168 -10.714 -10.270 -9.835 -9.408 -8.988 -8.577 -8.173 -7.777 -7.387 -7.004 -6.628 -6.258 -5.893 -5.535 -5.182 99999.999 -50.528 -45.891 -41.833 -38.248 -35.052 -32.181 -29.583 -27.218 -25.054 -23.062 -21.222 -19.514 -17.923 -16.435 -13.724 -13.220 -12.726 -12.244 -11.771 -11.309 -10.857 -10.413 -9.978 -9.552 -9.134 -8.724 -8.321 -7.926 -7.538 -7.156 -6.781 -6.412 -6.049 -5.693 -5.342 H2N2O2,aq H2N2O2 P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 5 -1.000 1 -1.000 6 -2.000 2 2.000 32 1.000 4 92.002 83.559 76.297 69.995 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 92.002 83.559 76.297 69.995 64.471 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 92.003 83.560 76.298 69.996 64.472 59.583 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 92.029 83.584 76.320 70.017 64.493 59.603 55.236 51.300 47.722 44.439 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 92.045 83.598 76.334 70.030 64.506 59.616 55.249 51.313 47.736 44.455 41.410 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 92.067 83.618 76.352 70.048 64.523 59.633 55.266 51.331 47.755 44.476 41.434 38.572 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 92.096 83.645 76.377 70.072 64.546 59.656 55.289 51.355 47.781 44.504 41.467 38.613 35.874 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 92.134 83.679 76.410 70.103 64.576 59.686 55.319 51.386 47.813 44.539 41.508 38.665 35.946 33.245 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 92.182 83.723 76.451 70.143 64.615 59.724 55.357 51.426 47.855 44.585 41.561 38.729 36.034 33.387 30.520 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 92.219 83.757 76.483 70.173 64.644 59.753 55.387 51.456 47.887 44.620 41.600 38.777 36.097 33.485 30.749 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 92.272 83.806 76.528 70.217 64.687 59.795 55.429 51.499 47.932 44.669 41.655 38.844 36.184 33.611 30.989 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 92.324 83.854 76.573 70.259 64.728 59.836 55.470 51.541 47.976 44.716 41.709 38.907 36.264 33.724 31.180 24.741 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 92.376 83.901 76.618 70.302 64.769 59.877 55.511 51.583 48.020 44.763 41.761 38.968 36.340 33.828 31.343 26.331 24.764 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 92.426 83.948 76.662 70.344 64.810 59.917 55.551 51.624 48.063 44.809 41.811 39.026 36.412 33.923 31.486 26.810 25.675 24.343 22.700 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 92.477 83.994 76.705 70.386 64.851 59.957 55.591 51.664 48.105 44.853 41.860 39.083 36.481 34.012 31.614 27.098 26.100 25.025 23.826 22.453 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 92.526 84.040 76.748 70.427 64.890 59.996 55.630 51.704 48.146 44.897 41.908 39.137 36.546 34.094 31.730 27.310 26.379 25.412 24.387 23.278 22.062 20.731 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 92.575 84.085 76.791 70.467 64.930 60.035 55.669 51.744 48.187 44.940 41.955 39.190 36.608 34.171 31.835 27.480 26.591 25.682 24.745 23.763 22.723 21.614 20.431 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 92.624 84.130 76.833 70.508 64.969 60.073 55.707 51.782 48.227 44.983 42.001 39.241 36.667 34.244 31.932 27.625 26.763 25.893 25.007 24.097 23.155 22.172 21.141 20.063 18.945 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 92.672 84.174 76.875 70.548 65.008 60.111 55.745 51.821 48.267 45.024 42.046 39.291 36.724 34.312 32.020 27.752 26.911 26.066 25.215 24.352 23.470 22.564 21.628 20.661 19.662 18.639 17.599 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 92.720 84.218 76.916 70.587 65.046 60.149 55.783 51.859 48.306 45.065 42.090 39.339 36.778 34.377 32.101 27.866 27.040 26.216 25.389 24.558 23.716 22.861 21.988 21.095 20.180 19.246 18.296 17.337 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 92.766 84.262 76.957 70.626 65.084 60.186 55.820 51.896 48.344 45.105 42.132 39.386 36.831 34.438 32.176 27.970 27.156 26.347 25.540 24.732 23.920 23.100 22.271 21.429 20.573 19.704 18.822 17.933 17.040 16.150 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 92.813 84.305 76.998 70.665 65.121 60.223 55.856 51.933 48.382 45.145 42.174 39.431 36.882 34.496 32.246 28.066 27.262 26.466 25.673 24.883 24.093 23.300 22.503 21.698 20.885 20.064 19.234 18.399 17.559 16.721 15.888 99999.999 99999.999 99999.999 99999.999 99999.999 92.859 84.348 77.038 70.704 65.159 60.259 55.893 51.970 48.419 45.184 42.216 39.476 36.931 34.552 32.312 28.155 27.360 26.574 25.794 25.018 24.245 23.473 22.699 21.923 21.142 20.357 19.567 18.773 17.977 17.182 16.389 15.604 14.830 99999.999 99999.999 99999.999 92.904 84.390 77.078 70.742 65.196 60.295 55.929 52.006 48.456 45.222 42.256 39.519 36.979 34.605 32.373 28.239 27.451 26.673 25.903 25.140 24.380 23.624 22.870 22.115 21.360 20.603 19.844 19.083 18.321 17.561 16.803 16.051 15.307 14.575 99999.999 99999.999 92.949 84.432 77.118 70.780 65.232 60.331 55.964 52.042 48.493 45.260 42.296 39.562 37.025 34.656 32.431 28.318 27.537 26.766 26.005 25.251 24.503 23.760 23.021 22.284 21.549 20.814 20.079 19.345 18.611 17.879 17.150 16.426 15.710 15.002 14.306 13.624 92.994 84.473 77.157 70.817 65.268 60.367 55.999 52.077 48.529 45.298 42.335 39.604 37.070 34.706 32.487 28.393 27.617 26.853 26.099 25.354 24.616 23.884 23.158 22.435 21.716 20.999 20.284 19.570 18.859 18.151 17.446 16.746 16.053 15.368 14.692 14.028 93.417 84.870 77.532 71.175 65.615 60.705 56.334 52.413 48.869 45.647 42.699 39.987 37.479 35.147 32.970 28.999 28.257 27.530 26.818 26.119 25.432 24.757 24.094 23.441 22.798 22.165 21.540 20.924 20.316 19.716 19.124 18.539 17.962 17.392 16.829 16.275 93.805 85.236 77.880 71.509 65.937 61.019 56.644 52.720 49.179 45.962 43.022 40.322 37.830 35.518 33.365 29.459 28.734 28.024 27.330 26.652 25.987 25.335 24.697 24.070 23.456 22.852 22.259 21.676 21.103 20.540 19.985 19.440 18.902 18.373 17.852 17.339 94.164 85.579 78.206 71.821 66.238 61.313 56.932 53.006 49.465 46.250 43.316 40.624 38.142 35.843 33.706 29.841 29.126 28.427 27.744 27.077 26.425 25.786 25.161 24.550 23.950 23.363 22.786 22.221 21.666 21.121 20.586 20.060 19.543 19.035 18.535 18.044 94.500 85.901 78.514 72.116 66.524 61.591 57.204 53.275 49.732 46.519 43.587 40.900 38.425 36.136 34.010 30.173 29.464 28.772 28.097 27.438 26.793 26.164 25.548 24.945 24.355 23.778 23.212 22.657 22.113 21.580 21.057 20.543 20.039 19.543 19.056 18.578 94.818 86.207 78.806 72.397 66.795 61.854 57.462 53.529 49.984 46.770 43.841 41.157 38.687 36.404 34.286 30.469 29.765 29.078 28.408 27.754 27.115 26.492 25.882 25.286 24.703 24.132 23.573 23.026 22.490 21.964 21.449 20.943 20.447 19.960 19.482 19.013 95.119 86.499 79.086 72.666 67.054 62.106 57.708 53.770 50.223 47.008 44.079 41.397 38.930 36.652 34.539 30.738 30.037 29.354 28.688 28.038 27.404 26.784 26.179 25.588 25.009 24.444 23.890 23.348 22.817 22.297 21.788 21.288 20.798 20.317 19.845 19.382 95.407 86.778 79.354 72.923 67.303 62.347 57.943 54.001 50.451 47.234 44.305 41.624 39.159 36.884 34.776 30.986 30.287 29.607 28.944 28.297 27.666 27.049 26.448 25.860 25.285 24.723 24.173 23.635 23.109 22.593 22.087 21.592 21.106 20.630 20.162 19.704 99999.999 87.047 79.612 73.171 67.542 62.579 58.169 54.223 50.669 47.451 44.520 41.839 39.376 37.103 34.997 31.216 30.519 29.841 29.180 28.536 27.907 27.293 26.694 26.109 25.537 24.978 24.431 23.896 23.372 22.860 22.357 21.865 21.383 20.910 20.446 19.990 H2N2O2,aq H2N2O2 P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 4 -2.000 1 -2.000 2 2.000 32 2.000 31 -60.097 -54.758 -50.143 -46.119 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -60.097 -54.758 -50.143 -46.119 -42.578 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -60.097 -54.758 -50.143 -46.119 -42.578 -39.435 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -60.108 -54.773 -50.158 -46.133 -42.591 -39.447 -36.634 -34.101 -31.804 -29.710 -27.791 -26.022 -24.380 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -60.113 -54.779 -50.164 -46.139 -42.597 -39.452 -36.639 -34.105 -31.807 -29.713 -27.794 -26.025 -24.384 -22.838 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -60.120 -54.787 -50.172 -46.147 -42.604 -39.458 -36.644 -34.110 -31.812 -29.717 -27.797 -26.028 -24.388 -22.851 -21.348 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -60.126 -54.794 -50.179 -46.153 -42.609 -39.464 -36.649 -34.114 -31.816 -29.720 -27.800 -26.031 -24.391 -22.858 -21.391 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -60.134 -54.803 -50.188 -46.162 -42.618 -39.471 -36.656 -34.120 -31.821 -29.725 -27.804 -26.034 -24.395 -22.865 -21.420 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -60.143 -54.813 -50.198 -46.171 -42.626 -39.479 -36.663 -34.126 -31.826 -29.729 -27.808 -26.037 -24.398 -22.870 -21.435 -17.934 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -60.152 -54.823 -50.208 -46.180 -42.634 -39.486 -36.669 -34.132 -31.831 -29.734 -27.811 -26.041 -24.401 -22.874 -21.444 -18.488 -17.738 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -60.162 -54.834 -50.218 -46.190 -42.643 -39.494 -36.676 -34.138 -31.837 -29.738 -27.815 -26.044 -24.404 -22.877 -21.449 -18.636 -18.037 -17.384 -16.665 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -60.172 -54.844 -50.228 -46.199 -42.652 -39.502 -36.683 -34.144 -31.842 -29.743 -27.819 -26.047 -24.407 -22.880 -21.453 -18.709 -18.160 -17.592 -16.993 -16.363 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -60.183 -54.855 -50.238 -46.208 -42.660 -39.509 -36.690 -34.150 -31.847 -29.748 -27.823 -26.051 -24.410 -22.883 -21.456 -18.754 -18.228 -17.696 -17.153 -16.593 -16.017 -15.432 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -60.193 -54.866 -50.248 -46.218 -42.669 -39.517 -36.697 -34.156 -31.853 -29.753 -27.828 -26.054 -24.413 -22.886 -21.459 -18.785 -18.272 -17.760 -17.244 -16.723 -16.192 -15.653 -15.112 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -60.205 -54.877 -50.259 -46.228 -42.678 -39.525 -36.704 -34.163 -31.858 -29.757 -27.832 -26.058 -24.416 -22.889 -21.462 -18.808 -18.303 -17.803 -17.304 -16.804 -16.301 -15.794 -15.284 -14.775 -14.270 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -60.216 -54.888 -50.270 -46.237 -42.687 -39.533 -36.712 -34.169 -31.864 -29.762 -27.836 -26.062 -24.419 -22.892 -21.464 -18.826 -18.327 -17.834 -17.345 -16.859 -16.373 -15.888 -15.401 -14.915 -14.431 -13.952 -13.481 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -60.228 -54.900 -50.280 -46.247 -42.696 -39.541 -36.719 -34.175 -31.870 -29.767 -27.840 -26.065 -24.422 -22.895 -21.467 -18.840 -18.345 -17.857 -17.376 -16.899 -16.425 -15.953 -15.483 -15.015 -14.548 -14.085 -13.627 -13.177 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -60.241 -54.912 -50.291 -46.257 -42.705 -39.550 -36.726 -34.182 -31.875 -29.772 -27.844 -26.069 -24.426 -22.898 -21.470 -18.852 -18.360 -17.876 -17.399 -16.929 -16.463 -16.001 -15.543 -15.087 -14.634 -14.185 -13.739 -13.299 -12.867 -12.442 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -60.253 -54.924 -50.302 -46.267 -42.714 -39.558 -36.733 -34.188 -31.881 -29.777 -27.849 -26.073 -24.429 -22.901 -21.473 -18.862 -18.372 -17.891 -17.418 -16.952 -16.492 -16.038 -15.588 -15.142 -14.699 -14.261 -13.826 -13.396 -12.972 -12.555 -12.145 99999.999 99999.999 99999.999 99999.999 99999.999 -60.266 -54.936 -50.313 -46.278 -42.723 -39.566 -36.741 -34.195 -31.887 -29.782 -27.853 -26.077 -24.433 -22.904 -21.477 -18.870 -18.382 -17.904 -17.434 -16.971 -16.516 -16.066 -15.623 -15.184 -14.749 -14.319 -13.894 -13.473 -13.057 -12.647 -12.243 -11.846 -11.457 99999.999 99999.999 99999.999 -60.279 -54.948 -50.325 -46.288 -42.732 -39.574 -36.748 -34.202 -31.893 -29.787 -27.858 -26.081 -24.436 -22.908 -21.480 -18.878 -18.391 -17.914 -17.447 -16.987 -16.535 -16.089 -15.650 -15.217 -14.789 -14.366 -13.947 -13.533 -13.125 -12.721 -12.324 -11.933 -11.548 -11.170 99999.999 99999.999 -60.293 -54.961 -50.336 -46.298 -42.742 -39.583 -36.756 -34.208 -31.899 -29.793 -27.862 -26.085 -24.440 -22.911 -21.484 -18.884 -18.399 -17.924 -17.457 -17.000 -16.550 -16.108 -15.673 -15.244 -14.820 -14.402 -13.990 -13.582 -13.180 -12.783 -12.391 -12.005 -11.625 -11.251 -10.884 -10.524 -60.307 -54.974 -50.348 -46.309 -42.751 -39.591 -36.763 -34.215 -31.904 -29.798 -27.867 -26.089 -24.443 -22.914 -21.487 -18.890 -18.406 -17.931 -17.467 -17.011 -16.563 -16.124 -15.691 -15.266 -14.846 -14.433 -14.025 -13.622 -13.225 -12.833 -12.446 -12.065 -11.690 -11.320 -10.957 -10.599 -60.460 -55.109 -50.468 -46.417 -42.848 -39.678 -36.841 -34.285 -31.966 -29.852 -27.914 -26.130 -24.480 -22.948 -21.520 -18.930 -18.449 -17.979 -17.520 -17.071 -16.632 -16.202 -15.781 -15.368 -14.964 -14.567 -14.178 -13.796 -13.421 -13.053 -12.691 -12.335 -11.986 -11.642 -11.303 -10.970 -60.636 -55.258 -50.599 -46.532 -42.951 -39.770 -36.924 -34.358 -32.032 -29.910 -27.966 -26.176 -24.520 -22.984 -21.552 -18.958 -18.477 -18.007 -17.549 -17.101 -16.663 -16.234 -15.815 -15.405 -15.003 -14.610 -14.225 -13.847 -13.477 -13.113 -12.757 -12.407 -12.064 -11.727 -11.396 -11.071 -60.831 -55.418 -50.736 -46.653 -43.059 -39.866 -37.010 -34.435 -32.101 -29.972 -28.021 -26.224 -24.563 -23.022 -21.585 -18.985 -18.503 -18.032 -17.573 -17.124 -16.686 -16.257 -15.838 -15.428 -15.027 -14.634 -14.249 -13.872 -13.503 -13.140 -12.785 -12.437 -12.095 -11.760 -11.431 -11.108 -61.042 -55.587 -50.881 -46.780 -43.171 -39.966 -37.099 -34.516 -32.173 -30.037 -28.079 -26.276 -24.610 -23.063 -21.622 -19.013 -18.530 -18.058 -17.598 -17.148 -16.709 -16.279 -15.859 -15.449 -15.047 -14.653 -14.268 -13.890 -13.521 -13.158 -12.803 -12.455 -12.113 -11.778 -11.449 -11.126 -61.265 -55.765 -51.031 -46.911 -43.286 -40.069 -37.192 -34.599 -32.248 -30.104 -28.140 -26.331 -24.659 -23.107 -21.661 -19.044 -18.560 -18.087 -17.625 -17.174 -16.733 -16.303 -15.882 -15.470 -15.067 -14.672 -14.286 -13.908 -13.537 -13.174 -12.819 -12.470 -12.127 -11.792 -11.462 -11.139 -61.499 -55.950 -51.187 -47.046 -43.405 -40.176 -37.287 -34.685 -32.325 -30.174 -28.203 -26.388 -24.710 -23.153 -21.703 -19.078 -18.591 -18.117 -17.654 -17.202 -16.760 -16.328 -15.906 -15.493 -15.088 -14.693 -14.306 -13.927 -13.555 -13.191 -12.834 -12.485 -12.142 -11.805 -11.475 -11.151 -61.743 -56.141 -51.347 -47.184 -43.528 -40.285 -37.385 -34.773 -32.405 -30.247 -28.269 -26.448 -24.764 -23.202 -21.747 -19.113 -18.626 -18.150 -17.685 -17.232 -16.788 -16.355 -15.932 -15.518 -15.112 -14.716 -14.327 -13.947 -13.575 -13.210 -12.852 -12.501 -12.157 -11.820 -11.489 -11.164 99999.999 -56.338 -51.511 -47.326 -43.653 -40.396 -37.485 -34.863 -32.487 -30.321 -28.337 -26.510 -24.821 -23.253 -21.793 -19.152 -18.662 -18.185 -17.719 -17.264 -16.819 -16.385 -15.960 -15.545 -15.138 -14.740 -14.351 -13.970 -13.596 -13.230 -12.871 -12.519 -12.174 -11.836 -11.504 -11.178 N2H5+ N2H5+ P-T:All Charge = 1. Radius(Å) = 2.31 Alk. = 0.000 Ref: Shock07 5 -0.750 1 -0.250 6 -1.000 2 2.000 32 0.250 4 36.994 33.857 31.186 28.886 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 36.994 33.857 31.186 28.886 26.885 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 36.994 33.858 31.186 28.886 26.885 25.126 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 36.995 33.858 31.187 28.887 26.886 25.127 23.566 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 36.996 33.859 31.187 28.888 26.887 25.127 23.567 22.170 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 36.997 33.860 31.189 28.889 26.888 25.129 23.568 22.172 20.911 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 36.999 33.862 31.191 28.891 26.890 25.131 23.570 22.174 20.913 19.766 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.002 33.865 31.193 28.894 26.892 25.134 23.573 22.177 20.917 19.769 18.714 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.006 33.869 31.197 28.897 26.896 25.137 23.577 22.181 20.921 19.775 18.721 17.739 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.011 33.874 31.202 28.902 26.901 25.142 23.583 22.187 20.928 19.782 18.729 17.750 16.824 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.018 33.881 31.209 28.909 26.908 25.149 23.589 22.194 20.936 19.791 18.740 17.764 16.843 15.951 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.027 33.889 31.217 28.917 26.916 25.157 23.598 22.204 20.946 19.803 18.754 17.781 16.867 15.987 15.086 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.033 33.896 31.223 28.923 26.922 25.164 23.605 22.211 20.954 19.812 18.764 17.794 16.884 16.012 15.133 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.043 33.905 31.232 28.932 26.931 25.173 23.614 22.221 20.965 19.824 18.779 17.812 16.907 16.046 15.191 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.051 33.913 31.241 28.940 26.940 25.182 23.624 22.231 20.976 19.836 18.793 17.829 16.929 16.077 15.240 13.625 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.060 33.922 31.249 28.949 26.948 25.191 23.633 22.241 20.986 19.848 18.806 17.845 16.950 16.105 15.284 13.835 13.474 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.068 33.930 31.258 28.957 26.957 25.199 23.642 22.250 20.997 19.859 18.819 17.861 16.970 16.132 15.323 13.907 13.603 13.273 12.886 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.077 33.939 31.266 28.966 26.965 25.208 23.651 22.260 21.007 19.870 18.832 17.876 16.988 16.156 15.359 13.956 13.670 13.376 13.066 12.725 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.084 33.947 31.274 28.974 26.973 25.216 23.660 22.269 21.017 19.881 18.844 17.890 17.006 16.179 15.391 13.997 13.719 13.440 13.155 12.860 12.546 12.207 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.092 33.955 31.282 28.982 26.981 25.225 23.668 22.278 21.026 19.892 18.856 17.904 17.023 16.200 15.421 14.031 13.760 13.489 13.217 12.941 12.658 12.364 12.054 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.099 33.962 31.289 28.989 26.989 25.233 23.677 22.287 21.036 19.902 18.868 17.917 17.039 16.220 15.448 14.062 13.795 13.530 13.265 13.001 12.734 12.462 12.183 11.894 11.597 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.106 33.970 31.297 28.997 26.997 25.241 23.685 22.296 21.045 19.912 18.879 17.930 17.054 16.239 15.473 14.091 13.826 13.565 13.306 13.049 12.791 12.532 12.270 12.004 11.733 11.456 11.175 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.113 33.977 31.305 29.005 27.005 25.249 23.693 22.304 21.055 19.922 18.890 17.943 17.069 16.256 15.495 14.117 13.855 13.597 13.342 13.090 12.839 12.588 12.337 12.084 11.829 11.572 11.312 11.050 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.120 33.984 31.312 29.012 27.012 25.256 23.701 22.313 21.064 19.932 18.901 17.955 17.082 16.273 15.516 14.141 13.882 13.626 13.375 13.126 12.879 12.635 12.391 12.147 11.904 11.659 11.413 11.167 10.920 10.675 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.127 33.991 31.319 29.019 27.020 25.264 23.709 22.321 21.073 19.942 18.911 17.967 17.096 16.288 15.534 14.164 13.906 13.653 13.404 13.158 12.916 12.675 12.437 12.200 11.964 11.728 11.493 11.257 11.023 10.790 10.559 99999.999 99999.999 99999.999 99999.999 99999.999 37.133 33.998 31.326 29.027 27.027 25.272 23.717 22.329 21.081 19.951 18.922 17.978 17.109 16.303 15.552 14.186 13.930 13.678 13.431 13.188 12.949 12.712 12.477 12.245 12.015 11.786 11.558 11.331 11.105 10.881 10.659 10.440 10.224 99999.999 99999.999 99999.999 37.139 34.005 31.333 29.034 27.034 25.279 23.725 22.337 21.090 19.961 18.932 17.989 17.121 16.317 15.568 14.206 13.952 13.702 13.457 13.216 12.979 12.745 12.514 12.285 12.059 11.835 11.613 11.392 11.173 10.956 10.742 10.529 10.320 10.115 99999.999 99999.999 37.145 34.012 31.340 29.041 27.041 25.286 23.732 22.345 21.098 19.970 18.942 18.000 17.133 16.330 15.583 14.226 13.973 13.724 13.481 13.242 13.007 12.775 12.547 12.321 12.099 11.879 11.661 11.445 11.231 11.020 10.811 10.605 10.401 10.201 10.005 9.814 37.150 34.018 31.347 29.048 27.048 25.294 23.740 22.353 21.107 19.979 18.951 18.011 17.145 16.343 15.598 14.245 13.993 13.746 13.504 13.266 13.033 12.803 12.577 12.355 12.135 11.918 11.703 11.491 11.282 11.075 10.871 10.669 10.470 10.275 10.083 9.896 37.198 34.076 31.408 29.111 27.114 25.361 23.810 22.426 21.184 20.061 19.040 18.107 17.249 16.458 15.724 14.401 14.157 13.918 13.685 13.458 13.235 13.017 12.804 12.595 12.390 12.189 11.992 11.798 11.608 11.421 11.238 11.058 10.881 10.706 10.535 10.368 37.230 34.122 31.461 29.166 27.171 25.420 23.871 22.491 21.251 20.133 19.116 18.188 17.337 16.552 15.826 14.523 14.283 14.049 13.821 13.598 13.381 13.169 12.961 12.758 12.560 12.366 12.176 11.990 11.807 11.628 11.453 11.281 11.112 10.946 10.784 10.624 37.250 34.160 31.505 29.215 27.222 25.473 23.927 22.548 21.312 20.196 19.183 18.260 17.413 16.634 15.913 14.623 14.386 14.155 13.930 13.711 13.497 13.289 13.085 12.886 12.692 12.502 12.316 12.134 11.956 11.782 11.612 11.444 11.280 11.120 10.962 10.807 37.261 34.190 31.544 29.258 27.268 25.521 23.976 22.600 21.366 20.253 19.244 18.323 17.480 16.705 15.990 14.709 14.475 14.246 14.023 13.807 13.595 13.389 13.188 12.992 12.801 12.614 12.431 12.252 12.077 11.906 11.739 11.575 11.414 11.257 11.103 10.951 37.263 34.214 31.576 29.295 27.309 25.565 24.022 22.648 21.416 20.305 19.298 18.381 17.541 16.769 16.057 14.785 14.552 14.325 14.105 13.890 13.680 13.476 13.277 13.083 12.894 12.709 12.528 12.352 12.179 12.011 11.846 11.684 11.526 11.371 11.219 11.070 37.259 34.232 31.605 29.329 27.346 25.604 24.063 22.691 21.461 20.353 19.348 18.433 17.596 16.827 16.118 14.853 14.621 14.396 14.176 13.963 13.755 13.553 13.355 13.163 12.975 12.792 12.613 12.438 12.268 12.101 11.938 11.778 11.622 11.469 11.319 11.172 37.248 34.246 31.629 29.359 27.379 25.640 24.102 22.731 21.503 20.396 19.393 18.481 17.646 16.879 16.173 14.913 14.683 14.459 14.241 14.029 13.822 13.621 13.425 13.234 13.048 12.866 12.688 12.515 12.346 12.180 12.018 11.860 11.705 11.554 11.406 11.260 99999.999 34.255 31.649 29.385 27.409 25.673 24.137 22.768 21.542 20.437 19.436 18.525 17.692 16.928 16.224 14.969 14.739 14.516 14.299 14.088 13.883 13.683 13.488 13.298 13.113 12.932 12.756 12.583 12.415 12.251 12.090 11.933 11.780 11.630 11.483 11.339 N2H5+ N2H5+ P-T:All Charge = 1. Radius(Å) = 2.31 Alk. = 0.000 Ref: Shock07 4 -1.000 1 -1.000 2 2.000 32 0.500 31 -1.031 -0.722 -0.424 -0.142 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.031 -0.722 -0.424 -0.142 0.123 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.031 -0.722 -0.424 -0.142 0.123 0.372 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.031 -0.722 -0.424 -0.142 0.123 0.372 0.606 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.032 -0.723 -0.425 -0.143 0.122 0.371 0.605 0.826 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.032 -0.723 -0.425 -0.143 0.122 0.371 0.605 0.826 1.033 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.033 -0.724 -0.426 -0.144 0.121 0.370 0.605 0.825 1.033 1.230 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.035 -0.726 -0.427 -0.145 0.120 0.370 0.604 0.825 1.033 1.229 1.415 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.037 -0.728 -0.429 -0.147 0.119 0.368 0.603 0.824 1.032 1.229 1.415 1.591 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.040 -0.730 -0.432 -0.149 0.117 0.367 0.602 0.823 1.032 1.229 1.415 1.591 1.761 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.044 -0.734 -0.435 -0.152 0.114 0.365 0.600 0.822 1.031 1.228 1.415 1.591 1.761 1.930 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.049 -0.739 -0.439 -0.156 0.111 0.362 0.598 0.820 1.029 1.227 1.414 1.592 1.761 1.927 2.119 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.053 -0.742 -0.442 -0.159 0.109 0.360 0.596 0.818 1.028 1.227 1.414 1.592 1.762 1.927 2.099 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.059 -0.748 -0.447 -0.163 0.105 0.357 0.593 0.816 1.027 1.226 1.414 1.592 1.763 1.927 2.088 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.065 -0.753 -0.452 -0.167 0.101 0.353 0.591 0.814 1.025 1.225 1.413 1.593 1.764 1.928 2.086 2.956 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.072 -0.759 -0.457 -0.172 0.097 0.350 0.588 0.812 1.023 1.223 1.413 1.593 1.765 1.930 2.087 2.631 2.849 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.079 -0.765 -0.462 -0.176 0.093 0.347 0.585 0.810 1.022 1.222 1.412 1.593 1.766 1.931 2.089 2.545 2.675 2.841 3.045 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.086 -0.771 -0.468 -0.181 0.089 0.343 0.582 0.808 1.020 1.221 1.412 1.593 1.766 1.933 2.092 2.505 2.605 2.722 2.861 3.021 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.093 -0.777 -0.473 -0.185 0.086 0.340 0.580 0.805 1.018 1.220 1.411 1.593 1.767 1.935 2.095 2.481 2.567 2.663 2.771 2.892 3.027 3.166 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.100 -0.783 -0.478 -0.190 0.081 0.337 0.577 0.803 1.016 1.219 1.410 1.593 1.768 1.936 2.097 2.465 2.544 2.628 2.720 2.820 2.930 3.047 3.169 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.108 -0.790 -0.484 -0.194 0.077 0.333 0.574 0.800 1.015 1.217 1.410 1.593 1.768 1.937 2.100 2.454 2.528 2.606 2.688 2.776 2.870 2.970 3.076 3.185 3.293 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.116 -0.796 -0.489 -0.199 0.073 0.330 0.571 0.798 1.013 1.216 1.409 1.592 1.768 1.938 2.102 2.446 2.517 2.590 2.666 2.746 2.830 2.919 3.013 3.110 3.209 3.308 3.405 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.124 -0.802 -0.495 -0.204 0.069 0.326 0.568 0.796 1.011 1.214 1.408 1.592 1.768 1.938 2.103 2.440 2.509 2.579 2.651 2.726 2.803 2.884 2.969 3.057 3.147 3.239 3.331 3.421 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.132 -0.809 -0.500 -0.209 0.065 0.322 0.565 0.793 1.009 1.213 1.407 1.591 1.768 1.939 2.104 2.436 2.502 2.570 2.640 2.711 2.784 2.859 2.938 3.018 3.102 3.187 3.273 3.359 3.444 3.527 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.140 -0.816 -0.506 -0.214 0.061 0.319 0.562 0.791 1.007 1.211 1.406 1.591 1.768 1.939 2.104 2.432 2.498 2.564 2.631 2.700 2.769 2.841 2.914 2.990 3.068 3.147 3.227 3.309 3.390 3.471 3.550 99999.999 99999.999 99999.999 99999.999 99999.999 -1.148 -0.823 -0.512 -0.219 0.057 0.315 0.559 0.788 1.005 1.210 1.405 1.590 1.768 1.939 2.105 2.429 2.494 2.559 2.625 2.691 2.758 2.827 2.897 2.969 3.042 3.116 3.192 3.269 3.347 3.424 3.501 3.577 3.652 99999.999 99999.999 99999.999 -1.157 -0.829 -0.517 -0.224 0.052 0.312 0.555 0.785 1.003 1.208 1.403 1.589 1.767 1.939 2.105 2.427 2.491 2.555 2.619 2.684 2.750 2.816 2.884 2.952 3.022 3.093 3.165 3.238 3.312 3.386 3.460 3.533 3.607 3.679 99999.999 99999.999 -1.166 -0.836 -0.523 -0.229 0.048 0.308 0.552 0.783 1.000 1.207 1.402 1.589 1.767 1.938 2.104 2.425 2.489 2.552 2.615 2.679 2.743 2.808 2.873 2.939 3.007 3.075 3.143 3.213 3.284 3.355 3.426 3.497 3.568 3.638 3.708 3.777 -1.175 -0.844 -0.529 -0.234 0.044 0.304 0.549 0.780 0.998 1.205 1.401 1.588 1.766 1.938 2.104 2.424 2.487 2.550 2.612 2.675 2.738 2.801 2.865 2.929 2.994 3.060 3.126 3.193 3.261 3.329 3.398 3.466 3.535 3.603 3.671 3.739 -1.272 -0.919 -0.592 -0.287 -0.002 0.265 0.516 0.752 0.975 1.186 1.387 1.577 1.759 1.934 2.101 2.419 2.481 2.541 2.601 2.660 2.719 2.777 2.835 2.893 2.949 3.006 3.062 3.118 3.174 3.229 3.284 3.339 3.394 3.448 3.502 3.556 -1.380 -1.001 -0.659 -0.344 -0.051 0.223 0.479 0.721 0.949 1.164 1.369 1.564 1.749 1.927 2.097 2.419 2.480 2.541 2.601 2.660 2.718 2.776 2.833 2.890 2.945 3.000 3.055 3.109 3.162 3.215 3.267 3.319 3.370 3.421 3.471 3.521 -1.499 -1.089 -0.730 -0.404 -0.102 0.178 0.441 0.688 0.920 1.140 1.349 1.548 1.737 1.917 2.091 2.417 2.479 2.540 2.601 2.661 2.720 2.778 2.835 2.892 2.948 3.003 3.057 3.111 3.164 3.217 3.269 3.320 3.371 3.421 3.470 3.519 -1.625 -1.182 -0.805 -0.466 -0.156 0.132 0.401 0.653 0.890 1.114 1.327 1.529 1.722 1.906 2.082 2.413 2.476 2.538 2.600 2.660 2.720 2.779 2.837 2.894 2.950 3.006 3.061 3.115 3.169 3.222 3.274 3.325 3.376 3.427 3.476 3.525 -1.757 -1.279 -0.883 -0.532 -0.212 0.084 0.359 0.616 0.858 1.086 1.303 1.509 1.705 1.892 2.070 2.407 2.471 2.534 2.596 2.658 2.718 2.778 2.836 2.894 2.952 3.008 3.063 3.118 3.173 3.226 3.279 3.331 3.382 3.433 3.483 3.533 -1.896 -1.380 -0.964 -0.599 -0.269 0.034 0.315 0.577 0.824 1.057 1.277 1.486 1.686 1.876 2.057 2.399 2.464 2.528 2.591 2.653 2.714 2.775 2.834 2.893 2.951 3.008 3.064 3.120 3.175 3.229 3.282 3.335 3.387 3.438 3.489 3.539 -2.039 -1.484 -1.047 -0.668 -0.329 -0.018 0.270 0.538 0.789 1.026 1.250 1.463 1.665 1.858 2.042 2.389 2.455 2.520 2.584 2.647 2.709 2.770 2.830 2.890 2.948 3.006 3.063 3.119 3.175 3.230 3.284 3.337 3.390 3.442 3.493 3.544 99999.999 -1.591 -1.132 -0.739 -0.389 -0.071 0.223 0.497 0.753 0.994 1.221 1.437 1.643 1.839 2.026 2.377 2.444 2.510 2.575 2.638 2.701 2.763 2.824 2.884 2.944 3.002 3.060 3.117 3.173 3.229 3.283 3.337 3.391 3.443 3.495 3.546 N2H6+2 N2H6+2 P-T:All Charge = 2. Radius(Å) = 3.00 Alk. = 0.000 Ref: Shock07 5 0.250 1 -0.250 6 -1.000 2 2.000 32 0.250 4 37.873 34.884 32.338 30.148 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.873 34.884 32.338 30.148 28.245 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.873 34.884 32.338 30.148 28.245 26.575 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.873 34.884 32.338 30.148 28.245 26.575 25.098 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.873 34.884 32.338 30.148 28.245 26.575 25.098 23.782 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.874 34.884 32.338 30.149 28.245 26.575 25.099 23.782 22.602 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.874 34.884 32.339 30.149 28.245 26.576 25.099 23.783 22.602 21.536 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.874 34.885 32.339 30.149 28.246 26.576 25.099 23.783 22.603 21.536 20.567 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.875 34.885 32.340 30.150 28.246 26.577 25.100 23.784 22.604 21.537 20.569 19.682 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.876 34.886 32.340 30.150 28.247 26.577 25.101 23.785 22.605 21.539 20.570 19.684 18.866 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.876 34.886 32.341 30.151 28.248 26.578 25.102 23.786 22.606 21.541 20.572 19.687 18.870 18.100 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.877 34.887 32.342 30.152 28.249 26.580 25.103 23.788 22.608 21.543 20.575 19.691 18.876 18.113 17.354 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.878 34.888 32.342 30.153 28.250 26.581 25.104 23.789 22.609 21.544 20.577 19.693 18.879 18.120 17.388 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.879 34.889 32.343 30.154 28.251 26.582 25.106 23.791 22.611 21.547 20.580 19.697 18.884 18.128 17.414 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.879 34.889 32.344 30.155 28.252 26.583 25.107 23.793 22.613 21.549 20.582 19.700 18.888 18.135 17.429 15.448 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.879 34.890 32.345 30.155 28.253 26.584 25.109 23.794 22.615 21.551 20.585 19.703 18.892 18.140 17.439 15.889 15.443 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.879 34.890 32.345 30.156 28.254 26.585 25.110 23.796 22.617 21.553 20.587 19.706 18.895 18.145 17.447 16.009 15.684 15.311 14.881 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.879 34.890 32.346 30.157 28.255 26.587 25.111 23.797 22.619 21.555 20.590 19.708 18.899 18.150 17.453 16.072 15.786 15.481 15.149 14.786 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.879 34.891 32.346 30.158 28.256 26.588 25.112 23.799 22.620 21.557 20.592 19.711 18.902 18.154 17.458 16.113 15.846 15.570 15.282 14.978 14.655 14.322 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.879 34.891 32.347 30.158 28.256 26.588 25.114 23.800 22.622 21.559 20.594 19.714 18.905 18.158 17.463 16.143 15.886 15.626 15.361 15.088 14.804 14.509 14.208 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.878 34.891 32.347 30.159 28.257 26.589 25.115 23.801 22.623 21.561 20.596 19.716 18.908 18.161 17.467 16.166 15.916 15.666 15.414 15.159 14.898 14.630 14.357 14.079 13.802 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.878 34.890 32.347 30.159 28.258 26.590 25.116 23.802 22.625 21.562 20.598 19.719 18.911 18.165 17.472 16.185 15.940 15.696 15.453 15.209 14.963 14.713 14.459 14.202 13.943 13.685 13.429 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.877 34.890 32.347 30.159 28.258 26.591 25.117 23.804 22.626 21.564 20.600 19.721 18.914 18.168 17.476 16.201 15.959 15.721 15.484 15.247 15.010 14.772 14.533 14.291 14.048 13.804 13.560 13.320 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.876 34.890 32.347 30.160 28.259 26.592 25.118 23.805 22.628 21.566 20.602 19.723 18.917 18.172 17.480 16.214 15.976 15.740 15.508 15.277 15.047 14.818 14.588 14.357 14.126 13.894 13.663 13.433 13.205 12.980 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.875 34.889 32.347 30.160 28.259 26.593 25.119 23.806 22.629 21.567 20.604 19.726 18.919 18.176 17.485 16.226 15.990 15.757 15.528 15.301 15.077 14.853 14.631 14.409 14.187 13.965 13.743 13.522 13.303 13.087 12.873 99999.999 99999.999 99999.999 99999.999 99999.999 37.873 34.889 32.347 30.160 28.260 26.593 25.120 23.807 22.630 21.569 20.606 19.728 18.922 18.179 17.489 16.236 16.002 15.772 15.545 15.322 15.101 14.882 14.665 14.450 14.235 14.020 13.807 13.595 13.383 13.174 12.967 12.763 12.562 99999.999 99999.999 99999.999 37.872 34.888 32.347 30.160 28.260 26.594 25.120 23.808 22.632 21.571 20.608 19.730 18.925 18.182 17.494 16.246 16.013 15.784 15.560 15.339 15.122 14.907 14.694 14.483 14.274 14.066 13.859 13.653 13.449 13.246 13.045 12.847 12.651 12.459 99999.999 99999.999 37.870 34.888 32.347 30.160 28.261 26.594 25.121 23.809 22.633 21.572 20.610 19.732 18.928 18.186 17.498 16.254 16.023 15.796 15.573 15.355 15.139 14.927 14.718 14.511 14.306 14.103 13.901 13.701 13.503 13.306 13.111 12.918 12.727 12.540 12.354 12.172 37.869 34.887 32.346 30.160 28.261 26.595 25.122 23.810 22.634 21.573 20.611 19.734 18.930 18.189 17.502 16.262 16.031 15.806 15.585 15.368 15.155 14.945 14.739 14.535 14.333 14.134 13.937 13.741 13.548 13.356 13.166 12.978 12.792 12.609 12.428 12.250 37.845 34.875 32.340 30.158 28.262 26.598 25.128 23.818 22.644 21.585 20.626 19.752 18.951 18.215 17.535 16.315 16.091 15.872 15.659 15.451 15.248 15.049 14.855 14.666 14.480 14.298 14.120 13.945 13.773 13.605 13.440 13.277 13.118 12.961 12.806 12.655 37.811 34.855 32.328 30.151 28.259 26.598 25.130 23.823 22.651 21.594 20.637 19.765 18.967 18.234 17.557 16.348 16.126 15.910 15.700 15.495 15.296 15.101 14.911 14.726 14.545 14.369 14.196 14.027 13.862 13.701 13.543 13.388 13.236 13.088 12.942 12.800 37.770 34.831 32.312 30.141 28.252 26.595 25.130 23.825 22.655 21.600 20.645 19.774 18.979 18.248 17.574 16.371 16.151 15.936 15.728 15.525 15.327 15.135 14.947 14.764 14.586 14.411 14.241 14.075 13.913 13.755 13.600 13.448 13.300 13.155 13.013 12.875 37.721 34.801 32.293 30.128 28.243 26.590 25.127 23.824 22.657 21.604 20.650 19.782 18.988 18.259 17.587 16.388 16.169 15.956 15.748 15.547 15.350 15.159 14.973 14.791 14.614 14.441 14.273 14.108 13.948 13.791 13.638 13.488 13.342 13.199 13.059 12.922 37.667 34.768 32.270 30.111 28.232 26.582 25.122 23.822 22.656 21.606 20.654 19.787 18.994 18.267 17.597 16.402 16.183 15.971 15.765 15.564 15.368 15.178 14.992 14.812 14.635 14.464 14.296 14.133 13.973 13.818 13.665 13.517 13.372 13.230 13.091 12.955 37.607 34.731 32.244 30.093 28.218 26.572 25.115 23.818 22.655 21.606 20.655 19.790 18.999 18.273 17.604 16.413 16.195 15.983 15.777 15.577 15.382 15.192 15.008 14.828 14.652 14.481 14.315 14.152 13.993 13.838 13.687 13.539 13.395 13.254 13.116 12.981 37.544 34.691 32.216 30.072 28.203 26.560 25.107 23.812 22.651 21.604 20.656 19.792 19.003 18.278 17.610 16.421 16.204 15.993 15.788 15.588 15.394 15.204 15.020 14.841 14.666 14.496 14.330 14.167 14.009 13.855 13.704 13.557 13.413 13.273 13.136 13.001 99999.999 34.648 32.186 30.049 28.185 26.547 25.097 23.805 22.646 21.601 20.654 19.793 19.004 18.281 17.615 16.428 16.211 16.001 15.796 15.597 15.403 15.214 15.031 14.852 14.677 14.507 14.342 14.180 14.022 13.869 13.718 13.572 13.428 13.288 13.152 13.018 N2H6+2 N2H6+2 P-T:All Charge = 2. Radius(Å) = 3.00 Alk. = 0.000 Ref: Shock07 3 -1.000 2 2.000 32 0.500 31 -0.152 0.304 0.728 1.120 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.152 0.304 0.728 1.120 1.482 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.152 0.304 0.728 1.119 1.482 1.821 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.153 0.303 0.727 1.119 1.482 1.820 2.138 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.154 0.302 0.726 1.118 1.481 1.819 2.137 2.438 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.156 0.300 0.725 1.116 1.479 1.818 2.136 2.437 2.724 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.158 0.298 0.722 1.114 1.477 1.815 2.133 2.434 2.722 3.000 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.162 0.294 0.718 1.110 1.473 1.812 2.130 2.431 2.719 2.996 3.268 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.168 0.289 0.713 1.105 1.469 1.808 2.126 2.427 2.714 2.992 3.263 3.534 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.175 0.281 0.706 1.099 1.463 1.802 2.120 2.421 2.709 2.985 3.256 3.526 3.802 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.185 0.272 0.698 1.091 1.455 1.794 2.113 2.414 2.701 2.977 3.247 3.515 3.788 4.079 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.198 0.260 0.686 1.080 1.444 1.784 2.103 2.404 2.691 2.967 3.236 3.501 3.770 4.053 4.387 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.208 0.250 0.677 1.071 1.436 1.776 2.095 2.397 2.684 2.959 3.227 3.491 3.757 4.034 4.353 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.223 0.236 0.664 1.059 1.425 1.765 2.085 2.386 2.673 2.948 3.215 3.477 3.739 4.009 4.312 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.238 0.223 0.651 1.047 1.413 1.755 2.074 2.376 2.663 2.938 3.203 3.464 3.722 3.986 4.275 4.779 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.253 0.209 0.638 1.035 1.402 1.744 2.064 2.366 2.652 2.927 3.192 3.451 3.706 3.965 4.243 4.684 4.818 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.268 0.195 0.625 1.023 1.391 1.733 2.053 2.355 2.642 2.916 3.181 3.438 3.691 3.945 4.213 4.648 4.756 4.879 5.039 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.283 0.181 0.613 1.011 1.379 1.722 2.043 2.345 2.632 2.906 3.170 3.426 3.677 3.927 4.186 4.621 4.721 4.827 4.945 5.083 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.298 0.167 0.600 0.999 1.368 1.711 2.032 2.335 2.622 2.896 3.159 3.414 3.663 3.909 4.161 4.597 4.694 4.793 4.897 5.010 5.136 5.281 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.313 0.153 0.587 0.987 1.357 1.700 2.022 2.325 2.612 2.886 3.149 3.403 3.650 3.893 4.139 4.577 4.670 4.766 4.864 4.966 5.075 5.193 5.322 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.329 0.139 0.574 0.975 1.345 1.690 2.012 2.315 2.602 2.876 3.138 3.391 3.637 3.878 4.119 4.558 4.650 4.742 4.837 4.934 5.034 5.139 5.250 5.370 5.498 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.345 0.125 0.561 0.963 1.334 1.679 2.002 2.305 2.592 2.866 3.128 3.381 3.625 3.864 4.101 4.540 4.631 4.721 4.813 4.907 5.002 5.100 5.202 5.308 5.420 5.537 5.659 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.360 0.111 0.548 0.951 1.323 1.669 1.991 2.295 2.583 2.856 3.118 3.370 3.614 3.851 4.084 4.524 4.613 4.702 4.792 4.883 4.975 5.069 5.165 5.264 5.366 5.471 5.580 5.691 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.376 0.096 0.535 0.939 1.312 1.658 1.981 2.285 2.573 2.846 3.108 3.360 3.602 3.838 4.069 4.509 4.597 4.685 4.773 4.862 4.952 5.042 5.134 5.228 5.324 5.422 5.522 5.625 5.728 5.832 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.392 0.082 0.522 0.927 1.301 1.647 1.971 2.276 2.563 2.837 3.098 3.350 3.592 3.826 4.055 4.494 4.581 4.668 4.755 4.843 4.930 5.019 5.108 5.199 5.290 5.384 5.478 5.574 5.671 5.768 5.865 99999.999 99999.999 99999.999 99999.999 99999.999 -0.408 0.068 0.509 0.915 1.289 1.637 1.961 2.266 2.554 2.827 3.089 3.340 3.581 3.815 4.042 4.480 4.566 4.652 4.738 4.825 4.911 4.998 5.085 5.173 5.262 5.351 5.442 5.533 5.625 5.717 5.809 5.900 5.990 99999.999 99999.999 99999.999 -0.424 0.054 0.496 0.903 1.278 1.626 1.951 2.256 2.544 2.818 3.079 3.330 3.571 3.804 4.030 4.467 4.552 4.637 4.723 4.808 4.893 4.978 5.064 5.150 5.236 5.323 5.411 5.499 5.587 5.675 5.764 5.851 5.937 6.022 99999.999 99999.999 -0.440 0.039 0.483 0.891 1.267 1.616 1.941 2.247 2.535 2.809 3.070 3.321 3.561 3.794 4.019 4.454 4.539 4.623 4.708 4.792 4.876 4.960 5.045 5.129 5.214 5.299 5.384 5.469 5.555 5.640 5.726 5.810 5.894 5.976 6.057 6.135 -0.457 0.025 0.470 0.879 1.256 1.605 1.931 2.237 2.526 2.800 3.061 3.311 3.552 3.784 4.009 4.441 4.526 4.610 4.693 4.777 4.860 4.943 5.026 5.110 5.193 5.276 5.360 5.443 5.527 5.610 5.693 5.775 5.857 5.937 6.016 6.093 -0.624 -0.120 0.340 0.760 1.146 1.502 1.834 2.144 2.435 2.711 2.973 3.222 3.461 3.691 3.912 4.333 4.415 4.495 4.575 4.654 4.732 4.810 4.887 4.963 5.039 5.115 5.190 5.265 5.339 5.413 5.486 5.559 5.631 5.702 5.773 5.843 -0.799 -0.268 0.209 0.641 1.037 1.401 1.738 2.053 2.348 2.626 2.890 3.140 3.379 3.608 3.828 4.244 4.324 4.402 4.480 4.557 4.634 4.709 4.784 4.857 4.931 5.003 5.075 5.146 5.217 5.287 5.357 5.426 5.495 5.563 5.630 5.697 -0.979 -0.418 0.077 0.522 0.928 1.300 1.644 1.964 2.263 2.545 2.810 3.062 3.302 3.531 3.751 4.164 4.244 4.322 4.399 4.475 4.550 4.624 4.697 4.770 4.841 4.912 4.983 5.052 5.121 5.189 5.257 5.324 5.390 5.456 5.522 5.587 -1.165 -0.571 -0.056 0.404 0.820 1.200 1.551 1.877 2.180 2.465 2.734 2.988 3.229 3.459 3.679 4.092 4.171 4.248 4.325 4.400 4.475 4.548 4.621 4.693 4.763 4.834 4.903 4.971 5.039 5.106 5.173 5.239 5.304 5.368 5.432 5.496 -1.354 -0.725 -0.190 0.284 0.712 1.101 1.459 1.790 2.098 2.387 2.659 2.915 3.158 3.389 3.610 4.024 4.102 4.180 4.256 4.332 4.406 4.479 4.551 4.623 4.693 4.763 4.831 4.899 4.966 5.033 5.099 5.164 5.228 5.292 5.355 5.418 -1.547 -0.881 -0.324 0.165 0.603 1.002 1.367 1.704 2.017 2.310 2.585 2.844 3.089 3.322 3.544 3.959 4.038 4.115 4.192 4.267 4.341 4.414 4.487 4.558 4.628 4.697 4.766 4.833 4.900 4.966 5.031 5.096 5.160 5.223 5.286 5.348 -1.744 -1.039 -0.459 0.045 0.495 0.903 1.275 1.618 1.937 2.234 2.512 2.774 3.022 3.256 3.480 3.897 3.976 4.054 4.130 4.206 4.280 4.353 4.425 4.497 4.567 4.636 4.704 4.772 4.838 4.904 4.969 5.034 5.097 5.160 5.223 5.285 99999.999 -1.199 -0.595 -0.075 0.387 0.803 1.184 1.533 1.857 2.158 2.440 2.705 2.955 3.192 3.417 3.836 3.916 3.994 4.071 4.147 4.221 4.295 4.367 4.438 4.509 4.578 4.646 4.714 4.780 4.846 4.911 4.976 5.039 5.102 5.164 5.226 NaCl,aq NaCl(0) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 2 1.000 13 1.000 3 0.829 0.777 0.691 0.587 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.829 0.777 0.691 0.587 0.473 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.829 0.777 0.691 0.588 0.473 0.349 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.829 0.778 0.691 0.588 0.473 0.349 0.214 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.830 0.778 0.692 0.588 0.474 0.350 0.215 0.068 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.831 0.779 0.692 0.589 0.475 0.351 0.216 0.069 -0.093 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.833 0.780 0.694 0.591 0.476 0.352 0.218 0.071 -0.090 -0.273 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.835 0.782 0.695 0.592 0.478 0.355 0.221 0.075 -0.086 -0.267 -0.478 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.839 0.785 0.698 0.595 0.481 0.358 0.224 0.079 -0.081 -0.260 -0.468 -0.719 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.843 0.788 0.701 0.598 0.484 0.362 0.229 0.085 -0.073 -0.250 -0.454 -0.700 -1.013 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.849 0.793 0.705 0.602 0.489 0.367 0.235 0.092 -0.064 -0.238 -0.437 -0.675 -0.973 -1.384 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.856 0.798 0.710 0.607 0.495 0.373 0.243 0.102 -0.052 -0.223 -0.417 -0.645 -0.926 -1.300 -1.925 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.862 0.803 0.714 0.611 0.499 0.378 0.249 0.109 -0.043 -0.211 -0.401 -0.623 -0.892 -1.243 -1.790 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.869 0.809 0.720 0.617 0.505 0.385 0.257 0.119 -0.031 -0.195 -0.380 -0.593 -0.847 -1.169 -1.643 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.877 0.814 0.725 0.622 0.511 0.392 0.265 0.128 -0.019 -0.180 -0.360 -0.564 -0.805 -1.104 -1.523 -3.085 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.884 0.820 0.730 0.628 0.517 0.398 0.272 0.138 -0.008 -0.166 -0.341 -0.538 -0.767 -1.045 -1.421 -2.247 -2.763 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.891 0.825 0.735 0.633 0.522 0.404 0.280 0.146 0.003 -0.152 -0.322 -0.513 -0.732 -0.991 -1.332 -1.999 -2.283 -2.687 -3.298 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.897 0.830 0.740 0.638 0.527 0.411 0.287 0.155 0.014 -0.138 -0.305 -0.490 -0.699 -0.943 -1.254 -1.849 -2.060 -2.323 -2.668 -3.132 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.904 0.835 0.745 0.642 0.533 0.417 0.294 0.164 0.024 -0.125 -0.288 -0.468 -0.668 -0.899 -1.184 -1.737 -1.913 -2.118 -2.365 -2.671 -3.054 -3.528 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.910 0.840 0.749 0.647 0.538 0.422 0.301 0.172 0.034 -0.113 -0.273 -0.447 -0.640 -0.859 -1.122 -1.648 -1.801 -1.974 -2.173 -2.407 -2.684 -3.016 -3.407 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.916 0.845 0.753 0.651 0.543 0.428 0.307 0.180 0.044 -0.101 -0.257 -0.427 -0.614 -0.822 -1.067 -1.572 -1.710 -1.862 -2.033 -2.226 -2.447 -2.702 -2.997 -3.333 -3.708 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.921 0.849 0.758 0.656 0.547 0.433 0.314 0.187 0.054 -0.089 -0.243 -0.409 -0.589 -0.789 -1.018 -1.506 -1.632 -1.770 -1.921 -2.089 -2.276 -2.486 -2.722 -2.988 -3.284 -3.607 -3.953 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.927 0.854 0.762 0.660 0.552 0.439 0.320 0.195 0.063 -0.078 -0.229 -0.391 -0.566 -0.758 -0.974 -1.447 -1.564 -1.691 -1.828 -1.978 -2.142 -2.323 -2.522 -2.743 -2.986 -3.251 -3.535 -3.835 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.932 0.858 0.766 0.664 0.557 0.444 0.326 0.202 0.072 -0.067 -0.215 -0.374 -0.545 -0.730 -0.935 -1.394 -1.504 -1.622 -1.748 -1.884 -2.032 -2.192 -2.367 -2.557 -2.764 -2.987 -3.227 -3.481 -3.745 -4.016 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.937 0.862 0.770 0.668 0.561 0.449 0.332 0.209 0.080 -0.057 -0.203 -0.358 -0.524 -0.704 -0.900 -1.345 -1.449 -1.560 -1.678 -1.804 -1.938 -2.083 -2.240 -2.408 -2.589 -2.783 -2.991 -3.210 -3.438 -3.674 -3.915 99999.999 99999.999 99999.999 99999.999 99999.999 0.942 0.866 0.773 0.672 0.565 0.454 0.338 0.216 0.088 -0.047 -0.190 -0.343 -0.505 -0.680 -0.869 -1.300 -1.399 -1.504 -1.615 -1.732 -1.857 -1.990 -2.132 -2.284 -2.446 -2.619 -2.802 -2.995 -3.196 -3.405 -3.618 -3.833 -4.048 99999.999 99999.999 99999.999 0.946 0.870 0.777 0.676 0.570 0.459 0.343 0.223 0.097 -0.037 -0.178 -0.328 -0.487 -0.658 -0.841 -1.258 -1.353 -1.453 -1.557 -1.668 -1.785 -1.908 -2.040 -2.179 -2.326 -2.482 -2.647 -2.820 -3.000 -3.186 -3.377 -3.571 -3.765 -3.959 99999.999 99999.999 0.951 0.873 0.780 0.680 0.574 0.463 0.349 0.230 0.104 -0.027 -0.166 -0.314 -0.470 -0.637 -0.815 -1.219 -1.310 -1.405 -1.505 -1.610 -1.720 -1.835 -1.958 -2.087 -2.222 -2.365 -2.516 -2.672 -2.836 -3.004 -3.177 -3.353 -3.531 -3.708 -3.884 -4.056 0.955 0.877 0.784 0.683 0.578 0.468 0.354 0.236 0.112 -0.018 -0.155 -0.300 -0.454 -0.617 -0.791 -1.183 -1.270 -1.361 -1.456 -1.556 -1.660 -1.770 -1.884 -2.005 -2.131 -2.264 -2.402 -2.546 -2.696 -2.850 -3.009 -3.170 -3.333 -3.497 -3.660 -3.820 0.989 0.906 0.812 0.714 0.612 0.507 0.401 0.292 0.179 0.062 -0.059 -0.184 -0.316 -0.452 -0.595 -0.902 -0.967 -1.034 -1.103 -1.174 -1.246 -1.320 -1.396 -1.474 -1.554 -1.637 -1.721 -1.807 -1.895 -1.985 -2.077 -2.170 -2.264 -2.360 -2.457 -2.554 1.008 0.924 0.832 0.736 0.638 0.538 0.438 0.335 0.232 0.126 0.017 -0.095 -0.210 -0.329 -0.451 -0.709 -0.763 -0.817 -0.873 -0.929 -0.986 -1.045 -1.104 -1.165 -1.226 -1.289 -1.353 -1.418 -1.484 -1.551 -1.619 -1.688 -1.757 -1.828 -1.900 -1.972 1.016 0.934 0.844 0.752 0.657 0.562 0.467 0.371 0.274 0.176 0.077 -0.024 -0.127 -0.232 -0.340 -0.562 -0.608 -0.655 -0.702 -0.749 -0.798 -0.846 -0.896 -0.946 -0.997 -1.048 -1.100 -1.153 -1.207 -1.261 -1.316 -1.372 -1.428 -1.485 -1.542 -1.600 1.015 0.937 0.851 0.762 0.671 0.580 0.490 0.399 0.308 0.218 0.126 0.034 -0.059 -0.153 -0.249 -0.446 -0.486 -0.527 -0.568 -0.609 -0.651 -0.693 -0.735 -0.778 -0.821 -0.865 -0.910 -0.954 -1.000 -1.046 -1.092 -1.139 -1.186 -1.234 -1.283 -1.331 1.007 0.935 0.853 0.768 0.681 0.594 0.508 0.422 0.337 0.252 0.167 0.083 -0.002 -0.088 -0.175 -0.350 -0.386 -0.422 -0.458 -0.495 -0.531 -0.568 -0.606 -0.643 -0.681 -0.719 -0.758 -0.797 -0.836 -0.876 -0.916 -0.957 -0.998 -1.039 -1.081 -1.124 0.993 0.929 0.852 0.770 0.687 0.604 0.522 0.440 0.360 0.280 0.201 0.123 0.045 -0.033 -0.112 -0.271 -0.303 -0.335 -0.367 -0.400 -0.433 -0.466 -0.499 -0.532 -0.566 -0.600 -0.634 -0.668 -0.703 -0.738 -0.774 -0.810 -0.846 -0.882 -0.919 -0.957 0.974 0.919 0.846 0.769 0.690 0.611 0.533 0.455 0.379 0.304 0.230 0.157 0.085 0.013 -0.059 -0.203 -0.232 -0.261 -0.290 -0.320 -0.349 -0.379 -0.409 -0.439 -0.469 -0.499 -0.530 -0.561 -0.592 -0.623 -0.655 -0.687 -0.720 -0.752 -0.786 -0.819 99999.999 0.905 0.838 0.765 0.690 0.615 0.540 0.467 0.394 0.323 0.254 0.186 0.119 0.053 -0.013 -0.145 -0.171 -0.198 -0.224 -0.251 -0.278 -0.305 -0.332 -0.359 -0.386 -0.414 -0.441 -0.469 -0.498 -0.526 -0.555 -0.584 -0.613 -0.643 -0.673 -0.703 NaF,aq NaF(0) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 2 1.000 13 1.000 23 1.082 0.998 0.882 0.756 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.082 0.998 0.882 0.756 0.623 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.082 0.998 0.883 0.756 0.624 0.484 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.083 0.998 0.883 0.757 0.624 0.485 0.338 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.083 0.999 0.884 0.757 0.625 0.486 0.338 0.180 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.085 1.000 0.884 0.758 0.626 0.487 0.340 0.182 0.010 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.087 1.001 0.886 0.760 0.627 0.489 0.342 0.185 0.013 -0.180 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.090 1.004 0.888 0.762 0.629 0.491 0.345 0.188 0.018 -0.174 -0.396 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.094 1.007 0.890 0.764 0.632 0.494 0.349 0.193 0.024 -0.165 -0.385 -0.651 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.099 1.010 0.894 0.768 0.636 0.499 0.355 0.200 0.032 -0.154 -0.370 -0.629 -0.957 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.105 1.016 0.899 0.773 0.641 0.505 0.362 0.209 0.043 -0.140 -0.351 -0.601 -0.914 -1.335 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.114 1.022 0.905 0.779 0.648 0.512 0.370 0.220 0.057 -0.123 -0.327 -0.567 -0.862 -1.249 -1.855 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.120 1.027 0.909 0.783 0.653 0.518 0.377 0.228 0.067 -0.110 -0.309 -0.542 -0.824 -1.189 -1.742 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.129 1.034 0.915 0.789 0.660 0.526 0.387 0.239 0.081 -0.091 -0.285 -0.507 -0.773 -1.109 -1.599 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.138 1.041 0.922 0.796 0.667 0.534 0.396 0.251 0.095 -0.074 -0.261 -0.475 -0.726 -1.036 -1.475 -2.116 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.147 1.047 0.928 0.802 0.673 0.541 0.405 0.261 0.109 -0.057 -0.239 -0.445 -0.682 -0.970 -1.364 -1.809 -2.068 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.155 1.054 0.934 0.808 0.680 0.549 0.414 0.272 0.121 -0.041 -0.218 -0.416 -0.642 -0.909 -1.264 -1.690 -1.864 -2.095 -2.463 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.163 1.060 0.939 0.814 0.686 0.556 0.422 0.282 0.134 -0.025 -0.198 -0.389 -0.604 -0.854 -1.175 -1.597 -1.745 -1.917 -2.131 -2.426 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.171 1.066 0.945 0.820 0.693 0.563 0.431 0.292 0.146 -0.010 -0.178 -0.363 -0.569 -0.804 -1.095 -1.519 -1.652 -1.799 -1.967 -2.170 -2.426 -2.757 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.179 1.072 0.951 0.825 0.699 0.570 0.439 0.302 0.158 0.005 -0.160 -0.339 -0.536 -0.757 -1.024 -1.450 -1.572 -1.705 -1.851 -2.016 -2.208 -2.438 -2.717 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.187 1.078 0.956 0.831 0.705 0.577 0.447 0.312 0.170 0.019 -0.142 -0.316 -0.505 -0.715 -0.961 -1.387 -1.502 -1.624 -1.756 -1.901 -2.062 -2.244 -2.455 -2.699 -2.979 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.194 1.084 0.962 0.836 0.711 0.584 0.454 0.321 0.181 0.033 -0.125 -0.294 -0.477 -0.677 -0.905 -1.330 -1.438 -1.552 -1.674 -1.805 -1.948 -2.104 -2.278 -2.473 -2.692 -2.935 -3.199 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.201 1.090 0.967 0.842 0.716 0.590 0.462 0.330 0.192 0.046 -0.109 -0.274 -0.451 -0.642 -0.855 -1.278 -1.380 -1.488 -1.602 -1.723 -1.853 -1.993 -2.144 -2.310 -2.492 -2.690 -2.904 -3.133 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.208 1.095 0.972 0.847 0.722 0.597 0.470 0.339 0.203 0.059 -0.093 -0.254 -0.426 -0.610 -0.811 -1.229 -1.326 -1.429 -1.536 -1.650 -1.770 -1.898 -2.035 -2.182 -2.339 -2.509 -2.691 -2.883 -3.084 -3.292 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.215 1.101 0.977 0.852 0.728 0.603 0.477 0.347 0.213 0.072 -0.077 -0.235 -0.402 -0.580 -0.772 -1.183 -1.276 -1.374 -1.476 -1.583 -1.696 -1.815 -1.941 -2.074 -2.216 -2.366 -2.525 -2.692 -2.867 -3.046 -3.229 99999.999 99999.999 99999.999 99999.999 99999.999 1.222 1.106 0.982 0.857 0.733 0.609 0.484 0.356 0.223 0.084 -0.063 -0.217 -0.381 -0.553 -0.738 -1.140 -1.230 -1.323 -1.420 -1.522 -1.629 -1.740 -1.858 -1.981 -2.111 -2.247 -2.390 -2.540 -2.695 -2.854 -3.016 -3.179 -3.340 99999.999 99999.999 99999.999 1.228 1.111 0.987 0.862 0.739 0.615 0.491 0.364 0.233 0.096 -0.048 -0.200 -0.360 -0.528 -0.707 -1.099 -1.186 -1.275 -1.368 -1.466 -1.567 -1.672 -1.783 -1.898 -2.019 -2.145 -2.276 -2.412 -2.553 -2.697 -2.843 -2.991 -3.137 -3.281 99999.999 99999.999 1.234 1.116 0.992 0.867 0.744 0.621 0.498 0.372 0.243 0.107 -0.035 -0.183 -0.340 -0.505 -0.678 -1.060 -1.144 -1.230 -1.320 -1.413 -1.509 -1.610 -1.714 -1.823 -1.937 -2.054 -2.176 -2.302 -2.432 -2.564 -2.699 -2.834 -2.969 -3.102 -3.231 -3.356 1.241 1.121 0.996 0.872 0.749 0.627 0.505 0.380 0.252 0.119 -0.021 -0.167 -0.321 -0.482 -0.652 -1.023 -1.104 -1.188 -1.274 -1.363 -1.456 -1.552 -1.651 -1.755 -1.862 -1.973 -2.087 -2.205 -2.326 -2.449 -2.574 -2.700 -2.826 -2.950 -3.072 -3.190 1.294 1.166 1.039 0.916 0.797 0.681 0.566 0.452 0.336 0.218 0.097 -0.028 -0.158 -0.292 -0.431 -0.725 -0.787 -0.851 -0.915 -0.981 -1.049 -1.117 -1.188 -1.260 -1.334 -1.409 -1.485 -1.563 -1.643 -1.723 -1.805 -1.888 -1.971 -2.055 -2.139 -2.223 1.335 1.202 1.075 0.954 0.838 0.726 0.618 0.512 0.406 0.300 0.192 0.083 -0.030 -0.145 -0.262 -0.507 -0.558 -0.609 -0.662 -0.715 -0.769 -0.823 -0.879 -0.935 -0.993 -1.051 -1.111 -1.171 -1.232 -1.294 -1.357 -1.421 -1.486 -1.551 -1.617 -1.684 1.366 1.232 1.105 0.986 0.873 0.766 0.663 0.563 0.465 0.368 0.272 0.174 0.076 -0.025 -0.126 -0.335 -0.378 -0.421 -0.465 -0.509 -0.554 -0.600 -0.645 -0.692 -0.739 -0.787 -0.835 -0.884 -0.934 -0.985 -1.036 -1.088 -1.140 -1.193 -1.247 -1.302 1.389 1.255 1.130 1.014 0.904 0.800 0.702 0.608 0.516 0.427 0.339 0.252 0.164 0.076 -0.013 -0.194 -0.231 -0.268 -0.306 -0.343 -0.381 -0.420 -0.459 -0.498 -0.537 -0.578 -0.618 -0.659 -0.701 -0.743 -0.786 -0.829 -0.873 -0.918 -0.963 -1.008 1.406 1.275 1.152 1.038 0.931 0.831 0.737 0.647 0.562 0.479 0.398 0.319 0.240 0.162 0.083 -0.075 -0.107 -0.140 -0.172 -0.204 -0.237 -0.270 -0.304 -0.337 -0.371 -0.406 -0.440 -0.476 -0.511 -0.547 -0.583 -0.620 -0.658 -0.696 -0.734 -0.773 1.418 1.291 1.170 1.059 0.955 0.859 0.768 0.683 0.602 0.524 0.450 0.377 0.306 0.236 0.166 0.027 -0.001 -0.030 -0.058 -0.086 -0.115 -0.144 -0.172 -0.202 -0.231 -0.261 -0.291 -0.321 -0.352 -0.383 -0.414 -0.446 -0.479 -0.511 -0.545 -0.578 1.425 1.303 1.186 1.077 0.976 0.883 0.796 0.714 0.638 0.565 0.496 0.429 0.364 0.301 0.239 0.115 0.091 0.066 0.041 0.016 -0.009 -0.034 -0.059 -0.085 -0.111 -0.137 -0.163 -0.189 -0.216 -0.243 -0.271 -0.298 -0.327 -0.355 -0.384 -0.414 99999.999 1.314 1.199 1.093 0.995 0.905 0.821 0.743 0.670 0.602 0.537 0.475 0.416 0.359 0.303 0.193 0.172 0.150 0.128 0.106 0.084 0.062 0.039 0.017 -0.006 -0.028 -0.051 -0.075 -0.098 -0.122 -0.146 -0.171 -0.196 -0.221 -0.247 -0.273 NaOH,aq NaOH(0) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 1.000 Ref: Shock07 3 -1.000 1 1.000 13 1.000 2 15.131 14.205 13.464 12.866 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.131 14.205 13.464 12.866 12.377 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.131 14.204 13.464 12.865 12.377 11.975 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.131 14.204 13.463 12.865 12.376 11.975 11.642 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.130 14.203 13.462 12.864 12.376 11.974 11.641 11.364 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.128 14.201 13.461 12.862 12.374 11.973 11.640 11.363 11.130 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.126 14.199 13.459 12.860 12.372 11.971 11.638 11.361 11.129 10.932 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.122 14.196 13.455 12.857 12.369 11.968 11.636 11.359 11.127 10.930 10.762 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.118 14.191 13.451 12.853 12.365 11.964 11.632 11.356 11.124 10.928 10.760 10.613 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.112 14.185 13.445 12.847 12.360 11.959 11.628 11.351 11.120 10.924 10.757 10.611 10.480 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.104 14.177 13.437 12.840 12.353 11.953 11.621 11.345 11.114 10.920 10.753 10.609 10.479 10.358 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.093 14.166 13.427 12.830 12.344 11.944 11.613 11.338 11.108 10.913 10.748 10.605 10.478 10.360 10.239 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.085 14.158 13.419 12.823 12.337 11.937 11.607 11.332 11.102 10.909 10.744 10.602 10.477 10.361 10.241 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.074 14.147 13.408 12.812 12.327 11.928 11.598 11.324 11.095 10.902 10.738 10.598 10.475 10.363 10.248 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.062 14.135 13.397 12.802 12.317 11.918 11.589 11.315 11.087 10.895 10.732 10.593 10.472 10.364 10.255 10.301 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.051 14.124 13.386 12.791 12.307 11.909 11.580 11.307 11.079 10.888 10.726 10.588 10.470 10.364 10.261 10.233 10.244 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.039 14.112 13.375 12.781 12.297 11.899 11.571 11.299 11.071 10.880 10.720 10.583 10.466 10.364 10.266 10.211 10.206 10.208 10.202 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.028 14.100 13.364 12.770 12.287 11.890 11.562 11.290 11.063 10.873 10.713 10.578 10.463 10.363 10.270 10.199 10.189 10.183 10.180 10.173 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.017 14.089 13.353 12.759 12.276 11.880 11.553 11.282 11.056 10.866 10.707 10.573 10.459 10.361 10.272 10.192 10.179 10.169 10.162 10.156 10.149 10.134 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.005 14.077 13.341 12.749 12.266 11.871 11.544 11.273 11.048 10.859 10.700 10.567 10.455 10.359 10.274 10.186 10.172 10.160 10.150 10.143 10.137 10.129 10.117 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.994 14.066 13.330 12.738 12.256 11.861 11.535 11.265 11.040 10.852 10.694 10.561 10.450 10.356 10.274 10.181 10.166 10.153 10.142 10.133 10.126 10.120 10.112 10.103 10.089 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.982 14.055 13.319 12.728 12.246 11.852 11.526 11.257 11.032 10.844 10.687 10.555 10.445 10.353 10.274 10.176 10.161 10.147 10.136 10.126 10.118 10.111 10.105 10.098 10.090 10.080 10.068 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.971 14.043 13.308 12.717 12.236 11.842 11.517 11.248 11.024 10.837 10.680 10.549 10.440 10.349 10.272 10.171 10.156 10.142 10.130 10.120 10.111 10.104 10.098 10.092 10.086 10.080 10.073 10.065 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.960 14.032 13.297 12.707 12.226 11.833 11.508 11.240 11.016 10.829 10.674 10.543 10.435 10.345 10.269 10.167 10.151 10.137 10.125 10.115 10.106 10.098 10.091 10.086 10.081 10.076 10.072 10.067 10.062 10.056 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.949 14.020 13.286 12.696 12.216 11.823 11.499 11.231 11.008 10.822 10.667 10.537 10.429 10.340 10.266 10.163 10.147 10.133 10.121 10.110 10.101 10.093 10.086 10.080 10.076 10.072 10.068 10.065 10.062 10.059 10.057 99999.999 99999.999 99999.999 99999.999 99999.999 14.937 14.009 13.275 12.686 12.206 11.814 11.490 11.223 11.000 10.815 10.660 10.531 10.424 10.335 10.262 10.158 10.143 10.129 10.116 10.106 10.096 10.088 10.081 10.075 10.071 10.067 10.064 10.062 10.060 10.059 10.058 10.058 10.059 99999.999 99999.999 99999.999 14.926 13.998 13.264 12.675 12.196 11.804 11.482 11.214 10.992 10.807 10.653 10.524 10.418 10.330 10.258 10.154 10.138 10.125 10.112 10.101 10.092 10.084 10.077 10.071 10.066 10.062 10.060 10.058 10.056 10.056 10.056 10.057 10.059 10.063 99999.999 99999.999 14.915 13.986 13.253 12.665 12.186 11.795 11.473 11.206 10.984 10.800 10.646 10.518 10.412 10.324 10.253 10.149 10.134 10.120 10.108 10.097 10.088 10.080 10.073 10.067 10.062 10.058 10.055 10.053 10.053 10.052 10.053 10.055 10.058 10.061 10.066 10.073 14.904 13.975 13.242 12.654 12.177 11.786 11.464 11.197 10.976 10.792 10.639 10.512 10.406 10.319 10.248 10.145 10.130 10.116 10.104 10.093 10.084 10.076 10.069 10.063 10.058 10.054 10.051 10.050 10.049 10.049 10.050 10.052 10.055 10.059 10.064 10.070 14.793 13.863 13.134 12.550 12.078 11.692 11.374 11.113 10.896 10.717 10.568 10.445 10.344 10.261 10.194 10.099 10.086 10.073 10.062 10.053 10.044 10.037 10.031 10.026 10.022 10.019 10.017 10.016 10.015 10.015 10.016 10.018 10.021 10.024 10.028 10.033 14.683 13.752 13.026 12.448 11.980 11.599 11.286 11.029 10.816 10.641 10.497 10.378 10.281 10.202 10.138 10.050 10.038 10.027 10.017 10.009 10.002 9.996 9.992 9.988 9.985 9.983 9.982 9.982 9.983 9.984 9.986 9.989 9.992 9.996 10.000 10.005 14.576 13.642 12.920 12.346 11.883 11.506 11.198 10.945 10.737 10.566 10.425 10.310 10.216 10.141 10.081 9.999 9.988 9.978 9.970 9.963 9.957 9.953 9.949 9.947 9.945 9.944 9.944 9.945 9.947 9.950 9.953 9.956 9.961 9.965 9.971 9.977 14.469 13.535 12.816 12.246 11.788 11.415 11.111 10.862 10.658 10.490 10.353 10.242 10.151 10.079 10.023 9.947 9.937 9.928 9.921 9.915 9.910 9.907 9.904 9.903 9.902 9.903 9.904 9.906 9.909 9.912 9.917 9.921 9.927 9.932 9.939 9.946 14.364 13.428 12.712 12.147 11.693 11.325 11.025 10.780 10.579 10.415 10.282 10.173 10.086 10.017 9.964 9.893 9.885 9.877 9.871 9.866 9.862 9.860 9.858 9.858 9.858 9.860 9.862 9.865 9.869 9.873 9.878 9.884 9.890 9.897 9.904 9.912 14.260 13.323 12.610 12.049 11.599 11.236 10.940 10.699 10.502 10.341 10.211 10.105 10.021 9.955 9.904 9.840 9.832 9.825 9.820 9.816 9.813 9.812 9.811 9.812 9.813 9.815 9.819 9.822 9.827 9.832 9.838 9.845 9.852 9.860 9.868 9.876 14.158 13.218 12.509 11.952 11.506 11.147 10.855 10.618 10.424 10.267 10.140 10.038 9.957 9.893 9.845 9.785 9.778 9.773 9.769 9.766 9.764 9.763 9.763 9.765 9.767 9.770 9.774 9.779 9.784 9.790 9.797 9.805 9.812 9.821 9.830 9.839 99999.999 13.115 12.408 11.855 11.415 11.059 10.772 10.538 10.348 10.194 10.070 9.970 9.892 9.832 9.786 9.731 9.725 9.720 9.717 9.715 9.714 9.714 9.715 9.717 9.720 9.724 9.729 9.734 9.741 9.748 9.755 9.763 9.772 9.781 9.791 9.801 NiCl+ NiCl(+) P-T:All Charge = 1. Radius(Å) = 4.38 Alk. = 0.000 Ref: Shock07 2 1.000 26 1.000 3 1.044 0.996 0.883 0.735 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.044 0.996 0.883 0.735 0.562 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.044 0.996 0.884 0.735 0.563 0.370 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.044 0.997 0.884 0.735 0.563 0.371 0.161 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.045 0.997 0.884 0.736 0.563 0.371 0.161 -0.067 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.046 0.997 0.885 0.737 0.564 0.372 0.163 -0.065 -0.313 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.047 0.998 0.886 0.738 0.565 0.374 0.164 -0.063 -0.310 -0.582 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.048 1.000 0.887 0.739 0.567 0.376 0.167 -0.059 -0.306 -0.576 -0.880 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.050 1.001 0.889 0.741 0.570 0.379 0.171 -0.055 -0.299 -0.568 -0.869 -1.218 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.053 1.004 0.891 0.744 0.573 0.383 0.176 -0.049 -0.292 -0.557 -0.854 -1.196 -1.608 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.056 1.006 0.894 0.747 0.577 0.388 0.182 -0.041 -0.281 -0.544 -0.836 -1.169 -1.565 -2.068 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.060 1.010 0.898 0.751 0.582 0.394 0.190 -0.031 -0.269 -0.527 -0.813 -1.136 -1.514 -1.984 -2.663 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.062 1.013 0.901 0.755 0.586 0.399 0.196 -0.023 -0.259 -0.515 -0.796 -1.111 -1.477 -1.924 -2.555 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.066 1.016 0.904 0.759 0.591 0.405 0.204 -0.013 -0.246 -0.497 -0.772 -1.078 -1.427 -1.846 -2.418 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.070 1.019 0.908 0.763 0.596 0.412 0.212 -0.003 -0.233 -0.481 -0.750 -1.046 -1.381 -1.775 -2.296 -2.997 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.073 1.023 0.912 0.767 0.601 0.418 0.219 0.007 -0.221 -0.465 -0.729 -1.017 -1.339 -1.710 -2.186 -2.753 -3.014 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.076 1.026 0.915 0.771 0.606 0.424 0.227 0.016 -0.209 -0.450 -0.708 -0.989 -1.299 -1.650 -2.089 -2.653 -2.845 -3.087 -3.458 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.079 1.028 0.918 0.775 0.610 0.429 0.234 0.025 -0.198 -0.435 -0.689 -0.963 -1.262 -1.596 -2.001 -2.570 -2.742 -2.935 -3.165 -3.472 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.081 1.031 0.921 0.779 0.615 0.435 0.241 0.034 -0.187 -0.421 -0.671 -0.939 -1.228 -1.547 -1.922 -2.498 -2.658 -2.830 -3.021 -3.243 -3.515 -3.861 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.084 1.033 0.924 0.782 0.619 0.440 0.248 0.042 -0.176 -0.408 -0.653 -0.915 -1.196 -1.502 -1.852 -2.433 -2.585 -2.745 -2.917 -3.105 -3.319 -3.568 -3.865 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.086 1.035 0.926 0.785 0.623 0.445 0.254 0.050 -0.166 -0.394 -0.637 -0.894 -1.167 -1.461 -1.790 -2.375 -2.519 -2.670 -2.830 -3.001 -3.187 -3.392 -3.624 -3.889 -4.189 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.087 1.037 0.929 0.788 0.627 0.450 0.260 0.058 -0.156 -0.382 -0.621 -0.873 -1.139 -1.423 -1.735 -2.321 -2.460 -2.604 -2.755 -2.914 -3.083 -3.265 -3.463 -3.681 -3.921 -4.186 -4.472 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.089 1.039 0.931 0.791 0.631 0.455 0.266 0.066 -0.146 -0.370 -0.605 -0.853 -1.114 -1.390 -1.687 -2.271 -2.405 -2.543 -2.687 -2.837 -2.995 -3.162 -3.340 -3.531 -3.736 -3.958 -4.196 -4.447 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.090 1.041 0.933 0.794 0.634 0.460 0.272 0.073 -0.137 -0.358 -0.591 -0.835 -1.090 -1.359 -1.644 -2.225 -2.354 -2.487 -2.625 -2.769 -2.918 -3.074 -3.239 -3.412 -3.596 -3.790 -3.996 -4.213 -4.438 -4.669 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.092 1.043 0.936 0.797 0.638 0.464 0.278 0.080 -0.128 -0.347 -0.577 -0.817 -1.068 -1.330 -1.606 -2.181 -2.307 -2.436 -2.569 -2.706 -2.849 -2.997 -3.151 -3.312 -3.481 -3.658 -3.842 -4.035 -4.234 -4.439 -4.646 99999.999 99999.999 99999.999 99999.999 99999.999 1.092 1.044 0.938 0.800 0.641 0.468 0.283 0.087 -0.119 -0.336 -0.563 -0.800 -1.048 -1.305 -1.573 -2.140 -2.262 -2.387 -2.516 -2.649 -2.786 -2.927 -3.074 -3.226 -3.383 -3.547 -3.717 -3.893 -4.073 -4.258 -4.446 -4.634 -4.820 99999.999 99999.999 99999.999 1.093 1.045 0.939 0.802 0.645 0.473 0.289 0.094 -0.111 -0.325 -0.550 -0.784 -1.028 -1.281 -1.543 -2.101 -2.220 -2.342 -2.467 -2.595 -2.727 -2.863 -3.003 -3.148 -3.297 -3.452 -3.610 -3.774 -3.941 -4.111 -4.284 -4.457 -4.629 -4.799 99999.999 99999.999 1.094 1.046 0.941 0.804 0.648 0.477 0.294 0.101 -0.102 -0.315 -0.538 -0.769 -1.009 -1.258 -1.516 -2.064 -2.180 -2.299 -2.420 -2.545 -2.673 -2.804 -2.939 -3.078 -3.220 -3.367 -3.517 -3.671 -3.828 -3.988 -4.149 -4.311 -4.472 -4.631 -4.787 -4.938 1.094 1.047 0.943 0.807 0.651 0.481 0.299 0.107 -0.094 -0.305 -0.525 -0.754 -0.992 -1.237 -1.491 -2.029 -2.142 -2.258 -2.377 -2.498 -2.622 -2.749 -2.879 -3.013 -3.150 -3.290 -3.434 -3.580 -3.729 -3.880 -4.032 -4.185 -4.338 -4.489 -4.637 -4.782 1.088 1.050 0.952 0.823 0.675 0.513 0.341 0.161 -0.026 -0.220 -0.421 -0.628 -0.841 -1.059 -1.283 -1.745 -1.841 -1.937 -2.035 -2.134 -2.234 -2.335 -2.438 -2.542 -2.648 -2.755 -2.863 -2.972 -3.083 -3.194 -3.307 -3.420 -3.533 -3.647 -3.760 -3.874 1.066 1.042 0.953 0.831 0.690 0.535 0.372 0.202 0.026 -0.155 -0.341 -0.532 -0.727 -0.925 -1.127 -1.540 -1.624 -1.709 -1.795 -1.881 -1.968 -2.056 -2.144 -2.233 -2.323 -2.414 -2.505 -2.597 -2.691 -2.784 -2.879 -2.974 -3.070 -3.166 -3.262 -3.360 1.032 1.025 0.946 0.831 0.697 0.550 0.395 0.233 0.066 -0.104 -0.279 -0.456 -0.637 -0.820 -1.005 -1.381 -1.458 -1.534 -1.611 -1.689 -1.767 -1.845 -1.924 -2.003 -2.083 -2.163 -2.244 -2.325 -2.407 -2.489 -2.572 -2.655 -2.739 -2.824 -2.909 -2.994 0.989 1.001 0.932 0.826 0.699 0.559 0.410 0.256 0.097 -0.064 -0.229 -0.395 -0.564 -0.734 -0.906 -1.254 -1.324 -1.394 -1.465 -1.536 -1.607 -1.678 -1.750 -1.822 -1.894 -1.966 -2.039 -2.113 -2.187 -2.261 -2.335 -2.410 -2.485 -2.561 -2.638 -2.714 0.938 0.970 0.913 0.816 0.696 0.562 0.420 0.272 0.121 -0.033 -0.189 -0.346 -0.505 -0.664 -0.825 -1.149 -1.214 -1.279 -1.345 -1.410 -1.476 -1.542 -1.608 -1.674 -1.741 -1.807 -1.874 -1.941 -2.009 -2.077 -2.145 -2.214 -2.282 -2.352 -2.421 -2.491 0.881 0.936 0.890 0.801 0.688 0.561 0.425 0.284 0.139 -0.008 -0.156 -0.306 -0.456 -0.607 -0.758 -1.062 -1.123 -1.184 -1.245 -1.306 -1.367 -1.428 -1.490 -1.551 -1.613 -1.675 -1.737 -1.800 -1.862 -1.925 -1.988 -2.052 -2.115 -2.179 -2.244 -2.308 0.820 0.897 0.863 0.783 0.677 0.557 0.427 0.291 0.152 0.012 -0.130 -0.273 -0.415 -0.558 -0.701 -0.988 -1.045 -1.103 -1.160 -1.217 -1.275 -1.333 -1.390 -1.448 -1.506 -1.564 -1.622 -1.681 -1.739 -1.798 -1.857 -1.916 -1.976 -2.035 -2.096 -2.156 99999.999 0.855 0.833 0.762 0.663 0.549 0.425 0.295 0.162 0.027 -0.109 -0.246 -0.382 -0.518 -0.654 -0.925 -0.979 -1.034 -1.088 -1.142 -1.196 -1.251 -1.305 -1.360 -1.414 -1.469 -1.524 -1.579 -1.634 -1.690 -1.745 -1.801 -1.857 -1.913 -1.970 -2.027 NiF+ NiF(1) P-T:All Charge = 1. Radius(Å) = 2.31 Alk. = 0.000 Ref: Shock07 2 1.000 26 1.000 23 -1.122 -1.120 -1.194 -1.310 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.122 -1.120 -1.194 -1.310 -1.453 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.122 -1.120 -1.194 -1.309 -1.453 -1.618 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.113 -1.113 -1.187 -1.301 -1.442 -1.605 -1.788 -1.990 -2.213 -2.462 -2.745 -3.077 -3.483 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.110 -1.110 -1.184 -1.298 -1.438 -1.600 -1.782 -1.982 -2.203 -2.448 -2.725 -3.048 -3.438 -3.937 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.105 -1.106 -1.180 -1.293 -1.433 -1.594 -1.774 -1.972 -2.189 -2.430 -2.700 -3.012 -3.383 -3.850 -4.528 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.102 -1.103 -1.177 -1.290 -1.429 -1.589 -1.767 -1.964 -2.179 -2.417 -2.682 -2.986 -3.344 -3.787 -4.422 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.097 -1.100 -1.173 -1.286 -1.424 -1.582 -1.759 -1.953 -2.165 -2.398 -2.657 -2.950 -3.290 -3.704 -4.280 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.093 -1.096 -1.169 -1.281 -1.419 -1.576 -1.751 -1.942 -2.152 -2.381 -2.633 -2.917 -3.241 -3.628 -4.151 -4.621 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.089 -1.092 -1.166 -1.277 -1.413 -1.569 -1.743 -1.932 -2.139 -2.364 -2.611 -2.885 -3.195 -3.558 -4.035 -4.479 -4.685 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.085 -1.089 -1.162 -1.273 -1.409 -1.563 -1.735 -1.922 -2.126 -2.347 -2.589 -2.855 -3.152 -3.495 -3.930 -4.406 -4.571 -4.775 -5.105 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.082 -1.086 -1.159 -1.269 -1.404 -1.557 -1.727 -1.913 -2.114 -2.332 -2.569 -2.827 -3.113 -3.436 -3.836 -4.334 -4.489 -4.658 -4.860 -5.136 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.078 -1.083 -1.156 -1.265 -1.399 -1.551 -1.720 -1.903 -2.102 -2.317 -2.549 -2.801 -3.076 -3.383 -3.751 -4.268 -4.415 -4.571 -4.742 -4.941 -5.189 -5.515 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.075 -1.080 -1.152 -1.261 -1.394 -1.546 -1.713 -1.894 -2.091 -2.302 -2.530 -2.776 -3.042 -3.335 -3.676 -4.206 -4.347 -4.494 -4.651 -4.823 -5.017 -5.247 -5.527 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.072 -1.077 -1.149 -1.258 -1.390 -1.540 -1.706 -1.885 -2.079 -2.288 -2.512 -2.752 -3.010 -3.291 -3.609 -4.149 -4.284 -4.424 -4.572 -4.729 -4.900 -5.089 -5.305 -5.554 -5.843 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.070 -1.075 -1.146 -1.254 -1.386 -1.535 -1.699 -1.877 -2.069 -2.275 -2.495 -2.730 -2.981 -3.251 -3.550 -4.095 -4.225 -4.360 -4.501 -4.649 -4.805 -4.974 -5.157 -5.361 -5.588 -5.841 -6.119 99999.999 99999.999 99999.999 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-4.266 -4.391 -4.520 -4.653 -4.791 -4.934 -5.083 -5.237 -5.397 -5.562 -5.733 -5.908 -6.087 -6.266 -6.444 99999.999 99999.999 99999.999 -1.059 -1.064 -1.133 -1.238 -1.366 -1.510 -1.668 -1.838 -2.019 -2.213 -2.418 -2.634 -2.861 -3.097 -3.344 -3.870 -3.983 -4.098 -4.216 -4.337 -4.462 -4.590 -4.723 -4.859 -5.000 -5.145 -5.295 -5.448 -5.606 -5.767 -5.931 -6.095 -6.258 -6.419 99999.999 99999.999 -1.057 -1.062 -1.131 -1.235 -1.362 -1.505 -1.662 -1.830 -2.010 -2.202 -2.405 -2.618 -2.841 -3.073 -3.315 -3.832 -3.941 -4.054 -4.168 -4.286 -4.407 -4.531 -4.659 -4.790 -4.924 -5.063 -5.204 -5.350 -5.498 -5.648 -5.800 -5.953 -6.106 -6.256 -6.403 -6.545 -1.055 -1.060 -1.129 -1.233 -1.359 -1.501 -1.656 -1.823 -2.002 -2.191 -2.391 -2.602 -2.821 -3.050 -3.288 -3.795 -3.902 -4.011 -4.124 -4.238 -4.356 -4.476 -4.599 -4.726 -4.855 -4.988 -5.123 -5.261 -5.402 -5.545 -5.688 -5.833 -5.976 -6.119 -6.258 -6.393 -1.048 -1.047 -1.111 -1.209 -1.328 -1.461 -1.606 -1.761 -1.924 -2.096 -2.276 -2.463 -2.657 -2.857 -3.063 -3.493 -3.583 -3.673 -3.765 -3.858 -3.952 -4.047 -4.144 -4.243 -4.343 -4.444 -4.546 -4.650 -4.755 -4.861 -4.968 -5.075 -5.183 -5.291 -5.398 -5.506 -1.054 -1.044 -1.101 -1.192 -1.304 -1.430 -1.567 -1.711 -1.863 -2.021 -2.185 -2.354 -2.529 -2.709 -2.892 -3.271 -3.349 -3.427 -3.506 -3.586 -3.667 -3.749 -3.831 -3.914 -3.999 -4.084 -4.170 -4.257 -4.344 -4.433 -4.522 -4.612 -4.703 -4.794 -4.886 -4.978 -1.070 -1.047 -1.096 -1.180 -1.286 -1.405 -1.534 -1.670 -1.812 -1.959 -2.111 -2.266 -2.426 -2.589 -2.755 -3.096 -3.165 -3.235 -3.306 -3.376 -3.448 -3.520 -3.592 -3.665 -3.739 -3.813 -3.888 -3.964 -4.040 -4.117 -4.195 -4.273 -4.352 -4.431 -4.511 -4.592 -1.094 -1.056 -1.096 -1.174 -1.273 -1.386 -1.508 -1.637 -1.770 -1.908 -2.049 -2.193 -2.341 -2.490 -2.643 -2.953 -3.016 -3.079 -3.143 -3.207 -3.271 -3.336 -3.401 -3.466 -3.532 -3.599 -3.665 -3.733 -3.801 -3.869 -3.938 -4.007 -4.077 -4.148 -4.219 -4.290 -1.125 -1.070 -1.100 -1.171 -1.264 -1.370 -1.486 -1.609 -1.735 -1.865 -1.997 -2.132 -2.269 -2.408 -2.548 -2.833 -2.891 -2.949 -3.007 -3.066 -3.124 -3.183 -3.242 -3.302 -3.362 -3.422 -3.483 -3.544 -3.605 -3.667 -3.729 -3.792 -3.855 -3.919 -3.983 -4.047 -1.160 -1.087 -1.108 -1.171 -1.258 -1.359 -1.469 -1.585 -1.705 -1.828 -1.953 -2.080 -2.208 -2.337 -2.467 -2.732 -2.785 -2.838 -2.892 -2.946 -3.000 -3.054 -3.109 -3.163 -3.218 -3.274 -3.329 -3.385 -3.441 -3.498 -3.555 -3.612 -3.670 -3.728 -3.787 -3.846 -1.200 -1.107 -1.118 -1.174 -1.255 -1.350 -1.455 -1.565 -1.680 -1.797 -1.915 -2.035 -2.155 -2.276 -2.398 -2.644 -2.694 -2.744 -2.793 -2.843 -2.893 -2.944 -2.994 -3.045 -3.096 -3.147 -3.199 -3.250 -3.302 -3.354 -3.407 -3.460 -3.513 -3.567 -3.621 -3.676 99999.999 -1.130 -1.131 -1.180 -1.254 -1.344 -1.443 -1.549 -1.658 -1.769 -1.882 -1.995 -2.109 -2.223 -2.338 -2.568 -2.615 -2.661 -2.708 -2.754 -2.801 -2.848 -2.895 -2.942 -2.990 -3.038 -3.086 -3.134 -3.182 -3.231 -3.280 -3.329 -3.379 -3.429 -3.480 -3.531 NiOH+ NiOH(+) P-T:All Charge = 1. Radius(Å) = 3.97 Alk. = 0.000 Ref: Shock07 3 -1.000 1 1.000 2 1.000 26 11.687 10.803 10.018 9.325 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.687 10.803 10.018 9.325 8.709 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.686 10.803 10.018 9.325 8.709 8.157 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.686 10.802 10.018 9.325 8.709 8.157 7.658 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.685 10.802 10.017 9.324 8.708 8.156 7.657 7.202 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.684 10.801 10.016 9.323 8.707 8.156 7.657 7.202 6.783 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.682 10.799 10.015 9.322 8.706 8.155 7.656 7.201 6.782 6.393 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.680 10.797 10.013 9.320 8.705 8.153 7.655 7.200 6.782 6.393 6.026 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.676 10.794 10.010 9.318 8.703 8.151 7.653 7.199 6.781 6.392 6.027 5.677 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.671 10.789 10.006 9.314 8.700 8.149 7.651 7.197 6.780 6.392 6.027 5.679 5.343 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.665 10.784 10.002 9.310 8.696 8.145 7.648 7.195 6.778 6.391 6.027 5.681 5.348 5.029 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.657 10.777 9.995 9.304 8.691 8.141 7.644 7.192 6.776 6.390 6.028 5.684 5.354 5.034 4.748 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.650 10.771 9.990 9.300 8.686 8.137 7.641 7.189 6.774 6.389 6.028 5.686 5.358 5.040 4.728 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.641 10.763 9.983 9.293 8.681 8.132 7.637 7.185 6.771 6.387 6.028 5.689 5.364 5.050 4.730 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.632 10.755 9.976 9.287 8.675 8.127 7.632 7.182 6.768 6.385 6.028 5.691 5.370 5.060 4.744 5.373 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.622 10.747 9.968 9.280 8.669 8.122 7.628 7.178 6.765 6.383 6.027 5.692 5.375 5.070 4.760 4.756 4.961 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.613 10.739 9.961 9.274 8.663 8.116 7.623 7.174 6.762 6.381 6.026 5.694 5.379 5.079 4.777 4.601 4.637 4.745 4.919 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.604 10.730 9.954 9.267 8.657 8.111 7.618 7.170 6.759 6.379 6.025 5.694 5.383 5.087 4.794 4.529 4.511 4.528 4.587 4.683 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.594 10.722 9.946 9.260 8.651 8.105 7.613 7.166 6.755 6.376 6.024 5.695 5.386 5.093 4.808 4.488 4.446 4.423 4.425 4.455 4.508 4.567 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.585 10.714 9.939 9.254 8.645 8.100 7.609 7.162 6.752 6.374 6.023 5.695 5.388 5.099 4.821 4.462 4.406 4.363 4.336 4.327 4.337 4.363 4.396 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.575 10.706 9.931 9.247 8.639 8.094 7.604 7.157 6.749 6.371 6.021 5.695 5.390 5.104 4.831 4.444 4.379 4.324 4.280 4.249 4.233 4.229 4.237 4.251 4.265 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.566 10.697 9.924 9.240 8.632 8.089 7.599 7.153 6.745 6.369 6.019 5.694 5.391 5.107 4.839 4.430 4.360 4.298 4.244 4.199 4.165 4.141 4.129 4.124 4.125 4.128 4.128 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.556 10.689 9.916 9.233 8.626 8.083 7.594 7.149 6.741 6.366 6.017 5.693 5.391 5.110 4.845 4.420 4.347 4.279 4.218 4.164 4.118 4.081 4.053 4.033 4.020 4.012 4.006 4.000 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.546 10.680 9.909 9.226 8.620 8.078 7.589 7.144 6.738 6.363 6.015 5.692 5.391 5.111 4.850 4.413 4.336 4.265 4.199 4.139 4.085 4.038 3.999 3.967 3.942 3.923 3.908 3.896 3.885 3.876 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.537 10.672 9.901 9.219 8.614 8.072 7.584 7.140 6.734 6.360 6.013 5.691 5.391 5.112 4.852 4.407 4.328 4.254 4.184 4.120 4.061 4.007 3.960 3.919 3.884 3.855 3.831 3.811 3.794 3.780 3.768 99999.999 99999.999 99999.999 99999.999 99999.999 11.527 10.663 9.893 9.212 8.607 8.066 7.578 7.135 6.730 6.356 6.011 5.689 5.390 5.112 4.853 4.402 4.322 4.245 4.173 4.105 4.042 3.984 3.931 3.883 3.840 3.803 3.771 3.744 3.720 3.700 3.682 3.667 3.655 99999.999 99999.999 99999.999 11.518 10.655 9.886 9.205 8.601 8.060 7.573 7.131 6.726 6.353 6.008 5.687 5.389 5.111 4.853 4.398 4.317 4.239 4.164 4.094 4.028 3.966 3.908 3.855 3.807 3.763 3.724 3.690 3.660 3.633 3.610 3.591 3.573 3.559 99999.999 99999.999 11.508 10.646 9.878 9.198 8.595 8.055 7.568 7.126 6.722 6.350 6.005 5.685 5.387 5.110 4.853 4.395 4.312 4.233 4.158 4.085 4.016 3.951 3.890 3.833 3.781 3.732 3.688 3.648 3.612 3.579 3.551 3.526 3.504 3.485 3.469 3.456 11.498 10.638 9.870 9.191 8.588 8.049 7.563 7.121 6.718 6.346 6.003 5.683 5.386 5.109 4.851 4.392 4.309 4.229 4.152 4.078 4.007 3.940 3.877 3.816 3.760 3.707 3.659 3.614 3.573 3.536 3.502 3.472 3.445 3.421 3.400 3.382 11.399 10.551 9.792 9.120 8.523 7.989 7.508 7.073 6.675 6.309 5.971 5.658 5.366 5.093 4.838 4.376 4.291 4.207 4.126 4.047 3.970 3.895 3.822 3.750 3.681 3.613 3.548 3.484 3.422 3.361 3.303 3.246 3.192 3.139 3.088 3.039 11.299 10.463 9.712 9.047 8.456 7.927 7.451 7.021 6.628 6.267 5.935 5.626 5.339 5.071 4.820 4.364 4.279 4.196 4.115 4.036 3.958 3.882 3.808 3.736 3.665 3.595 3.527 3.460 3.395 3.330 3.267 3.206 3.145 3.085 3.027 2.970 11.198 10.373 9.631 8.973 8.387 7.864 7.393 6.967 6.578 6.223 5.895 5.591 5.309 5.045 4.798 4.348 4.264 4.183 4.103 4.024 3.948 3.873 3.799 3.727 3.657 3.587 3.519 3.453 3.387 3.323 3.259 3.197 3.136 3.075 3.016 2.957 11.095 10.283 9.550 8.898 8.318 7.799 7.333 6.911 6.527 6.176 5.852 5.553 5.274 5.015 4.772 4.329 4.247 4.166 4.087 4.010 3.935 3.861 3.789 3.718 3.648 3.580 3.512 3.447 3.382 3.318 3.255 3.194 3.133 3.073 3.014 2.956 10.992 10.193 9.468 8.822 8.248 7.734 7.273 6.855 6.475 6.127 5.808 5.512 5.238 4.982 4.743 4.307 4.226 4.146 4.069 3.993 3.919 3.846 3.775 3.705 3.636 3.569 3.503 3.438 3.374 3.312 3.250 3.189 3.129 3.070 3.012 2.955 10.889 10.102 9.385 8.747 8.178 7.669 7.212 6.798 6.422 6.078 5.762 5.470 5.199 4.947 4.711 4.282 4.202 4.124 4.048 3.973 3.900 3.828 3.758 3.689 3.622 3.556 3.491 3.427 3.364 3.302 3.242 3.182 3.123 3.065 3.008 2.952 10.786 10.012 9.303 8.671 8.107 7.603 7.150 6.740 6.368 6.027 5.715 5.426 5.159 4.910 4.678 4.254 4.176 4.099 4.024 3.950 3.878 3.808 3.739 3.671 3.604 3.539 3.475 3.413 3.351 3.290 3.231 3.172 3.114 3.057 3.001 2.945 99999.999 9.921 9.221 8.595 8.037 7.537 7.089 6.683 6.314 5.977 5.667 5.382 5.118 4.872 4.642 4.225 4.148 4.072 3.998 3.925 3.854 3.785 3.717 3.650 3.585 3.521 3.458 3.396 3.335 3.275 3.217 3.159 3.102 3.046 2.991 2.936 NiO2-2 NiO2(-2) P-T:All Charge =-2. Radius(Å) = 3.00 Alk. = 4.000 Ref: Shock07 3 -4.000 1 1.000 26 2.000 2 47.271 44.036 41.360 39.120 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 47.271 44.036 41.360 39.120 37.230 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 47.270 44.035 41.359 39.120 37.229 35.623 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 47.268 44.033 41.358 39.118 37.228 35.622 34.254 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 47.266 44.031 41.355 39.116 37.225 35.620 34.252 33.086 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 47.261 44.027 41.352 39.112 37.222 35.616 34.248 33.082 32.093 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 47.255 44.021 41.346 39.107 37.216 35.610 34.242 33.076 32.086 31.257 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 47.246 44.013 41.338 39.099 37.208 35.602 34.233 33.066 32.076 31.245 30.569 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 47.233 44.001 41.327 39.088 37.198 35.591 34.222 33.054 32.062 31.229 30.549 30.028 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 47.216 43.986 41.312 39.074 37.183 35.577 34.206 33.037 32.043 31.208 30.522 29.992 29.644 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 47.194 43.966 41.293 39.055 37.165 35.558 34.186 33.016 32.020 31.180 30.488 29.947 29.578 29.456 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 47.165 43.939 41.268 39.031 37.141 35.533 34.161 32.988 31.989 31.145 30.446 29.892 29.498 29.318 29.607 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 47.143 43.919 41.249 39.012 37.122 35.514 34.141 32.967 31.966 31.118 30.414 29.851 29.441 29.225 29.371 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 47.111 43.890 41.222 38.986 37.095 35.487 34.113 32.937 31.933 31.081 30.370 29.795 29.363 29.105 29.131 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 47.080 43.861 41.194 38.959 37.069 35.460 34.085 32.907 31.900 31.044 30.326 29.741 29.292 28.999 28.942 30.995 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 47.048 43.832 41.167 38.932 37.042 35.433 34.057 32.878 31.868 31.009 30.285 29.690 29.224 28.903 28.784 29.267 30.063 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 47.017 43.804 41.139 38.906 37.016 35.407 34.030 32.849 31.837 30.974 30.244 29.641 29.161 28.816 28.647 28.754 29.077 29.639 30.554 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 46.985 43.775 41.112 38.879 36.990 35.380 34.002 32.820 31.806 30.939 30.205 29.594 29.102 28.735 28.525 28.451 28.624 28.906 29.347 29.994 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 46.954 43.746 41.085 38.853 36.964 35.354 33.975 32.792 31.776 30.906 30.167 29.548 29.045 28.660 28.416 28.233 28.331 28.496 28.747 29.112 29.613 30.252 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 46.923 43.718 41.058 38.827 36.938 35.328 33.949 32.764 31.746 30.873 30.129 29.504 28.991 28.591 28.318 28.060 28.113 28.213 28.369 28.596 28.908 29.315 29.818 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 46.892 43.689 41.031 38.801 36.912 35.302 33.922 32.736 31.716 30.840 30.093 29.462 28.940 28.526 28.228 27.915 27.938 27.996 28.096 28.244 28.451 28.723 29.065 29.476 29.945 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 46.861 43.661 41.004 38.775 36.887 35.276 33.896 32.708 31.687 30.808 30.057 29.421 28.891 28.465 28.147 27.789 27.790 27.819 27.881 27.979 28.121 28.309 28.550 28.844 29.189 29.577 29.996 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 46.830 43.633 40.978 38.749 36.861 35.251 33.869 32.681 31.658 30.777 30.023 29.381 28.845 28.407 28.072 27.677 27.661 27.669 27.703 27.767 27.864 27.998 28.171 28.386 28.642 28.937 29.264 29.616 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 46.799 43.604 40.951 38.723 36.836 35.225 33.843 32.654 31.629 30.746 29.988 29.343 28.800 28.353 28.003 27.576 27.546 27.538 27.551 27.590 27.655 27.750 27.876 28.036 28.229 28.455 28.710 28.991 29.290 29.600 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 46.769 43.576 40.924 38.697 36.810 35.200 33.818 32.627 31.601 30.716 29.955 29.305 28.756 28.302 27.940 27.484 27.443 27.420 27.418 27.437 27.478 27.544 27.636 27.755 27.902 28.077 28.278 28.501 28.744 29.002 29.268 99999.999 99999.999 99999.999 99999.999 99999.999 46.738 43.548 40.898 38.672 36.785 35.174 33.792 32.601 31.573 30.686 29.922 29.269 28.715 28.253 27.881 27.398 27.348 27.314 27.299 27.302 27.324 27.368 27.434 27.523 27.635 27.771 27.929 28.109 28.306 28.519 28.742 28.972 29.204 99999.999 99999.999 99999.999 46.708 43.520 40.871 38.646 36.760 35.149 33.766 32.574 31.545 30.656 29.890 29.233 28.675 28.207 27.826 27.318 27.260 27.217 27.191 27.181 27.188 27.214 27.260 27.325 27.410 27.516 27.641 27.785 27.946 28.122 28.309 28.505 28.705 28.907 99999.999 99999.999 46.678 43.492 40.845 38.621 36.735 35.124 33.741 32.548 31.518 30.627 29.858 29.198 28.635 28.162 27.773 27.244 27.178 27.127 27.091 27.071 27.066 27.077 27.106 27.152 27.216 27.298 27.397 27.513 27.644 27.789 27.946 28.112 28.284 28.460 28.636 28.811 46.647 43.464 40.818 38.595 36.710 35.099 33.716 32.522 31.490 30.598 29.827 29.164 28.597 28.119 27.724 27.173 27.101 27.044 27.000 26.970 26.954 26.954 26.969 26.999 27.046 27.108 27.186 27.279 27.386 27.506 27.637 27.778 27.925 28.078 28.233 28.388 46.351 43.190 40.559 38.345 36.465 34.857 33.471 32.272 31.231 30.325 29.536 28.850 28.254 27.739 27.297 26.611 26.503 26.405 26.316 26.236 26.165 26.103 26.050 26.005 25.969 25.941 25.921 25.909 25.905 25.908 25.918 25.934 25.957 25.986 26.020 26.059 46.062 42.922 40.306 38.102 36.229 34.623 33.238 32.037 30.990 30.075 29.275 28.573 27.958 27.421 26.952 26.194 26.068 25.951 25.841 25.739 25.645 25.558 25.477 25.404 25.337 25.277 25.223 25.175 25.133 25.097 25.066 25.041 25.021 25.005 24.994 24.988 45.781 42.661 40.058 37.865 35.998 34.397 33.014 31.812 30.762 29.842 29.034 28.322 27.694 27.141 26.653 25.850 25.713 25.585 25.463 25.348 25.240 25.139 25.043 24.954 24.871 24.793 24.722 24.655 24.594 24.537 24.486 24.439 24.397 24.359 24.325 24.296 45.505 42.404 39.816 37.633 35.774 34.177 32.797 31.596 30.545 29.621 28.808 28.088 27.452 26.887 26.387 25.552 25.408 25.271 25.141 25.018 24.901 24.790 24.685 24.586 24.493 24.404 24.321 24.243 24.169 24.101 24.037 23.977 23.921 23.870 23.822 23.778 45.233 42.152 39.578 37.405 35.554 33.963 32.586 31.387 30.336 29.411 28.594 27.869 27.226 26.654 26.144 25.285 25.136 24.994 24.858 24.729 24.606 24.488 24.377 24.270 24.169 24.074 23.983 23.896 23.815 23.738 23.665 23.596 23.532 23.471 23.414 23.361 44.966 41.904 39.344 37.182 35.339 33.754 32.381 31.184 30.134 29.208 28.389 27.662 27.014 26.436 25.919 25.043 24.889 24.743 24.603 24.469 24.341 24.219 24.102 23.991 23.885 23.783 23.687 23.595 23.507 23.424 23.345 23.270 23.200 23.132 23.069 23.009 44.702 41.659 39.113 36.962 35.127 33.549 32.181 30.986 29.938 29.013 28.193 27.463 26.812 26.230 25.708 24.818 24.662 24.512 24.369 24.232 24.100 23.974 23.854 23.739 23.628 23.523 23.422 23.326 23.234 23.146 23.063 22.983 22.908 22.836 22.767 22.702 99999.999 41.417 38.886 36.746 34.920 33.348 31.984 30.794 29.747 28.823 28.003 27.273 26.619 26.034 25.508 24.608 24.450 24.298 24.152 24.012 23.878 23.749 23.626 23.507 23.394 23.285 23.181 23.082 22.987 22.896 22.809 22.725 22.646 22.571 22.498 22.430 HNiO2- HNiO2(-1) P-T:All Charge =-1. Radius(Å) = 2.31 Alk. = 0.000 Ref: Shock07 3 -3.000 1 1.000 26 2.000 2 33.039 31.003 29.244 27.723 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.039 31.003 29.244 27.723 26.400 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.039 31.002 29.244 27.723 26.399 25.241 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.037 31.001 29.242 27.721 26.398 25.240 24.221 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.035 30.998 29.240 27.719 26.396 25.238 24.219 23.319 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.031 30.995 29.237 27.716 26.393 25.235 24.216 23.316 22.519 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.024 30.989 29.232 27.711 26.388 25.230 24.211 23.311 22.514 21.810 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.016 30.981 29.224 27.704 26.382 25.224 24.205 23.304 22.507 21.802 21.183 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 33.004 30.971 29.214 27.695 26.372 25.214 24.195 23.295 22.498 21.792 21.171 20.634 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 32.988 30.956 29.201 27.682 26.360 25.202 24.183 23.283 22.485 21.778 21.156 20.616 20.166 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 32.967 30.937 29.183 27.665 26.343 25.186 24.167 23.267 22.468 21.761 21.136 20.593 20.135 19.792 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 32.940 30.912 29.160 27.643 26.322 25.166 24.147 23.246 22.447 21.738 21.112 20.564 20.097 19.731 19.572 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 32.919 30.893 29.142 27.626 26.306 25.150 24.131 23.230 22.430 21.721 21.093 20.542 20.069 19.690 19.466 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 32.889 30.866 29.116 27.602 26.282 25.127 24.108 23.207 22.407 21.696 21.066 20.511 20.032 19.637 19.363 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 32.859 30.838 29.091 27.577 26.259 25.104 24.086 23.184 22.384 21.672 21.040 20.482 19.996 19.589 19.284 19.858 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 32.829 30.811 29.065 27.553 26.236 25.081 24.063 23.162 22.361 21.648 21.014 20.453 19.963 19.546 19.218 19.067 19.347 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 32.799 30.784 29.040 27.529 26.212 25.058 24.041 23.139 22.338 21.624 20.989 20.425 19.930 19.505 19.161 18.815 18.884 19.057 19.358 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 32.769 30.757 29.014 27.505 26.189 25.036 24.018 23.117 22.315 21.601 20.964 20.398 19.899 19.467 19.109 18.666 18.664 18.713 18.830 19.024 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 32.739 30.729 28.989 27.481 26.166 25.013 23.996 23.095 22.293 21.578 20.939 20.371 19.869 19.431 19.062 18.558 18.520 18.514 18.549 18.631 18.765 18.941 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 32.710 30.702 28.963 27.456 26.143 24.991 23.974 23.073 22.270 21.555 20.915 20.345 19.840 19.397 19.019 18.472 18.413 18.377 18.367 18.390 18.449 18.544 18.670 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 32.680 30.675 28.938 27.432 26.120 24.968 23.952 23.051 22.248 21.532 20.891 20.320 19.811 19.364 18.978 18.400 18.326 18.270 18.235 18.223 18.236 18.278 18.347 18.438 18.546 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 32.650 30.648 28.913 27.408 26.097 24.946 23.930 23.029 22.226 21.509 20.868 20.295 19.784 19.332 18.940 18.337 18.253 18.184 18.130 18.095 18.080 18.086 18.114 18.163 18.230 18.310 18.396 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 32.621 30.621 28.888 27.385 26.074 24.924 23.908 23.007 22.204 21.487 20.845 20.270 19.757 19.302 18.904 18.281 18.189 18.109 18.043 17.992 17.957 17.939 17.939 17.957 17.991 18.039 18.097 18.161 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 32.591 30.594 28.862 27.361 26.051 24.901 23.886 22.985 22.183 21.465 20.822 20.246 19.731 19.273 18.870 18.230 18.131 18.044 17.969 17.906 17.856 17.821 17.800 17.795 17.804 17.827 17.860 17.902 17.949 17.997 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 32.562 30.567 28.837 27.337 26.028 24.879 23.865 22.964 22.161 21.443 20.799 20.222 19.705 19.244 18.837 18.183 18.079 17.986 17.903 17.830 17.770 17.722 17.686 17.664 17.654 17.656 17.669 17.691 17.719 17.752 17.787 99999.999 99999.999 99999.999 99999.999 99999.999 32.533 30.540 28.812 27.313 26.005 24.857 23.843 22.942 22.139 21.421 20.776 20.198 19.680 19.216 18.806 18.139 18.031 17.932 17.843 17.764 17.695 17.637 17.589 17.553 17.529 17.515 17.511 17.516 17.528 17.546 17.568 17.592 17.615 99999.999 99999.999 99999.999 32.503 30.513 28.787 27.289 25.982 24.835 23.821 22.921 22.118 21.399 20.754 20.175 19.655 19.190 18.776 18.097 17.986 17.883 17.789 17.704 17.628 17.562 17.505 17.459 17.422 17.395 17.378 17.369 17.367 17.372 17.382 17.394 17.408 17.422 99999.999 99999.999 32.474 30.487 28.762 27.266 25.960 24.813 23.800 22.900 22.097 21.378 20.732 20.152 19.631 19.163 18.746 18.058 17.944 17.837 17.739 17.649 17.568 17.495 17.431 17.376 17.330 17.293 17.264 17.243 17.230 17.223 17.221 17.223 17.228 17.234 17.241 17.246 32.445 30.460 28.737 27.242 25.937 24.791 23.778 22.879 22.076 21.356 20.710 20.129 19.607 19.137 18.718 18.021 17.904 17.794 17.693 17.598 17.512 17.434 17.364 17.302 17.248 17.202 17.165 17.134 17.111 17.094 17.082 17.075 17.071 17.069 17.069 17.068 32.156 30.195 28.489 27.007 25.713 24.574 23.567 22.671 21.869 21.149 20.500 19.913 19.382 18.901 18.465 17.713 17.581 17.454 17.333 17.218 17.107 17.002 16.902 16.807 16.716 16.631 16.550 16.474 16.402 16.335 16.271 16.212 16.156 16.104 16.054 16.008 31.871 29.933 28.245 26.777 25.492 24.362 23.361 22.469 21.670 20.951 20.301 19.712 19.177 18.690 18.245 17.469 17.330 17.196 17.067 16.942 16.822 16.707 16.596 16.489 16.386 16.287 16.192 16.101 16.013 15.929 15.848 15.770 15.695 15.624 15.555 15.489 31.591 29.676 28.004 26.549 25.276 24.154 23.159 22.272 21.477 20.760 20.112 19.522 18.985 18.495 18.045 17.255 17.112 16.974 16.841 16.712 16.587 16.467 16.350 16.237 16.128 16.023 15.921 15.822 15.727 15.634 15.545 15.459 15.375 15.294 15.216 15.140 31.315 29.421 27.767 26.325 25.062 23.949 22.962 22.080 21.289 20.575 19.928 19.340 18.803 18.311 17.859 17.061 16.916 16.776 16.640 16.508 16.381 16.257 16.137 16.021 15.908 15.799 15.693 15.590 15.490 15.393 15.299 15.208 15.119 15.034 14.950 14.869 31.042 29.170 27.532 26.104 24.852 23.748 22.768 21.892 21.105 20.395 19.751 19.164 18.627 18.135 17.683 16.880 16.734 16.592 16.455 16.322 16.192 16.067 15.945 15.827 15.712 15.600 15.491 15.386 15.283 15.184 15.087 14.993 14.901 14.812 14.725 14.641 30.771 28.922 27.301 25.885 24.644 23.549 22.576 21.707 20.925 20.219 19.578 18.993 18.458 17.967 17.514 16.709 16.563 16.420 16.282 16.148 16.017 15.891 15.767 15.648 15.531 15.418 15.308 15.201 15.096 14.995 14.896 14.800 14.707 14.615 14.527 14.440 30.503 28.676 27.071 25.669 24.439 23.353 22.388 21.525 20.748 20.046 19.409 18.827 18.294 17.803 17.352 16.547 16.400 16.257 16.118 15.983 15.852 15.725 15.601 15.480 15.363 15.249 15.138 15.029 14.924 14.821 14.721 14.624 14.529 14.437 14.346 14.259 99999.999 28.432 26.844 25.456 24.237 23.160 22.202 21.345 20.574 19.877 19.243 18.664 18.133 17.645 17.194 16.390 16.243 16.100 15.961 15.826 15.695 15.567 15.443 15.322 15.204 15.089 14.977 14.869 14.763 14.659 14.558 14.460 14.365 14.271 14.180 14.091 O2,aq O2(0) P-T:All Charge = 0. Radius(Å) = 9.99 Alk. = 0.000 Ref: Shock07 3 0.500 1 -0.500 6 0.500 4 76.049 69.158 63.220 58.057 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 76.049 69.158 63.220 58.057 53.524 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 76.050 69.159 63.220 58.058 53.525 49.509 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 76.052 69.161 63.222 58.059 53.526 49.510 45.921 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 76.054 69.163 63.224 58.061 53.529 49.512 45.923 42.688 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 76.058 69.167 63.228 58.065 53.532 49.516 45.926 42.692 39.755 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 76.065 69.173 63.233 58.070 53.537 49.521 45.931 42.697 39.760 37.072 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 76.073 69.181 63.242 58.078 53.545 49.528 45.938 42.704 39.768 37.080 34.598 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 76.086 69.193 63.253 58.088 53.555 49.538 45.948 42.714 39.778 37.092 34.612 32.296 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 76.102 69.209 63.267 58.103 53.569 49.551 45.962 42.728 39.792 37.107 34.629 32.318 30.127 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 76.123 69.229 63.287 58.121 53.586 49.569 45.979 42.745 39.810 37.126 34.651 32.345 30.165 28.041 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 76.151 69.255 63.312 58.145 53.609 49.591 46.001 42.768 39.834 37.151 34.679 32.379 30.211 28.119 25.934 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 76.172 69.276 63.331 58.163 53.627 49.608 46.018 42.785 39.851 37.170 34.700 32.404 30.244 28.171 26.070 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 76.203 69.305 63.358 58.189 53.652 49.633 46.042 42.809 39.876 37.197 34.729 32.439 30.289 28.238 26.204 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 76.234 69.333 63.386 58.215 53.677 49.657 46.066 42.833 39.901 37.223 34.758 32.472 30.331 28.297 26.307 21.337 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 76.264 69.362 63.413 58.241 53.702 49.681 46.090 42.857 39.926 37.248 34.786 32.504 30.371 28.351 26.393 22.410 21.251 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 76.294 69.391 63.440 58.267 53.727 49.705 46.114 42.881 39.950 37.273 34.813 32.535 30.408 28.400 26.468 22.723 21.856 20.863 19.683 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 76.324 69.419 63.467 58.292 53.751 49.729 46.137 42.904 39.973 37.298 34.840 32.565 30.444 28.446 26.534 22.903 22.130 21.308 20.409 19.408 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 76.354 69.447 63.493 58.318 53.775 49.753 46.160 42.927 39.997 37.323 34.866 32.594 30.478 28.489 26.593 23.032 22.304 21.554 20.770 19.935 19.039 18.082 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 76.384 69.476 63.520 58.343 53.799 49.776 46.183 42.950 40.020 37.346 34.891 32.622 30.510 28.529 26.647 23.133 22.431 21.721 20.994 20.243 19.458 18.633 17.771 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 76.414 69.504 63.546 58.368 53.823 49.799 46.206 42.973 40.043 37.370 34.916 32.650 30.541 28.566 26.697 23.217 22.533 21.848 21.155 20.451 19.728 18.983 18.213 17.419 16.608 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 76.444 69.531 63.572 58.393 53.847 49.822 46.228 42.995 40.065 37.393 34.941 32.676 30.571 28.602 26.742 23.289 22.619 21.950 21.280 20.605 19.922 19.226 18.515 17.788 17.047 16.295 15.540 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 76.474 69.559 63.598 58.417 53.871 49.845 46.251 43.017 40.088 37.416 34.965 32.702 30.600 28.636 26.784 23.353 22.693 22.037 21.383 20.728 20.071 19.407 18.736 18.055 17.364 16.665 15.961 15.257 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 76.504 69.587 63.624 58.442 53.894 49.868 46.273 43.039 40.110 37.439 34.988 32.727 30.628 28.668 26.823 23.411 22.758 22.112 21.470 20.830 20.191 19.551 18.907 18.258 17.604 16.944 16.281 15.616 14.953 14.296 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 76.533 69.614 63.650 58.466 53.918 49.890 46.295 43.061 40.132 37.461 35.012 32.752 30.655 28.699 26.860 23.464 22.817 22.178 21.546 20.918 20.293 19.669 19.045 18.420 17.792 17.162 16.530 15.897 15.266 14.638 14.016 99999.999 99999.999 99999.999 99999.999 99999.999 76.563 69.642 63.676 58.491 53.941 49.913 46.317 43.082 40.153 37.483 35.035 32.776 30.682 28.728 26.894 23.513 22.871 22.239 21.614 20.995 20.380 19.769 19.161 18.553 17.946 17.338 16.730 16.123 15.517 14.914 14.316 13.725 13.143 99999.999 99999.999 99999.999 76.592 69.669 63.701 58.515 53.964 49.935 46.338 43.104 40.175 37.505 35.057 32.800 30.707 28.756 26.927 23.558 22.921 22.294 21.675 21.063 20.458 19.857 19.260 18.666 18.074 17.484 16.895 16.308 15.723 15.141 14.564 13.992 13.428 12.873 99999.999 99999.999 76.621 69.696 63.727 58.539 53.987 49.957 46.360 43.125 40.196 37.526 35.079 32.823 30.732 28.784 26.958 23.601 22.968 22.345 21.731 21.125 20.527 19.934 19.347 18.764 18.185 17.608 17.034 16.463 15.895 15.331 14.770 14.216 13.667 13.127 12.595 12.074 76.650 69.723 63.752 58.563 54.010 49.979 46.381 43.146 40.217 37.548 35.101 32.846 30.757 28.810 26.987 23.641 23.011 22.392 21.783 21.182 20.590 20.004 19.424 18.850 18.281 17.716 17.154 16.596 16.042 15.492 14.946 14.406 13.871 13.344 12.824 12.314 76.939 69.989 64.000 58.796 54.232 50.192 46.588 43.349 40.418 37.750 35.307 33.059 30.980 29.048 27.245 23.964 23.353 22.755 22.169 21.595 21.032 20.480 19.937 19.405 18.881 18.366 17.859 17.360 16.869 16.385 15.908 15.437 14.974 14.517 14.066 13.622 77.221 70.247 64.239 59.020 54.444 50.395 46.784 43.539 40.605 37.936 35.494 33.249 31.175 29.251 27.458 24.208 23.605 23.016 22.440 21.876 21.325 20.785 20.256 19.738 19.229 18.731 18.242 17.762 17.290 16.827 16.371 15.924 15.483 15.050 14.624 14.205 77.498 70.498 64.471 59.237 54.649 50.590 46.971 43.721 40.783 38.111 35.669 33.424 31.353 29.433 27.646 24.413 23.814 23.230 22.659 22.101 21.555 21.022 20.500 19.989 19.488 18.998 18.518 18.046 17.584 17.131 16.686 16.249 15.819 15.398 14.983 14.576 77.771 70.744 64.697 59.448 54.847 50.778 47.152 43.895 40.953 38.278 35.833 33.588 31.517 29.599 27.816 24.593 23.997 23.415 22.847 22.293 21.751 21.221 20.704 20.197 19.701 19.215 18.740 18.274 17.817 17.369 16.930 16.499 16.076 15.661 15.253 14.852 78.041 70.986 64.919 59.654 55.041 50.962 47.327 44.064 41.116 38.437 35.990 33.744 31.673 29.755 27.973 24.757 24.162 23.582 23.016 22.464 21.924 21.397 20.882 20.378 19.885 19.402 18.930 18.467 18.014 17.569 17.134 16.707 16.287 15.876 15.472 15.076 78.309 71.224 65.136 59.856 55.230 51.141 47.497 44.227 41.274 38.591 36.141 33.893 31.820 29.902 28.121 24.908 24.314 23.736 23.171 22.620 22.082 21.556 21.042 20.540 20.049 19.568 19.098 18.637 18.186 17.744 17.311 16.886 16.470 16.061 15.660 15.266 78.575 71.460 65.350 60.054 55.415 51.316 47.664 44.387 41.428 38.741 36.287 34.036 31.962 30.043 28.261 25.050 24.457 23.878 23.315 22.764 22.227 21.702 21.190 20.689 20.199 19.719 19.250 18.791 18.342 17.901 17.470 17.047 16.632 16.225 15.826 15.434 99999.999 71.692 65.562 60.249 55.597 51.488 47.827 44.543 41.578 38.886 36.428 34.174 32.098 30.178 28.395 25.184 24.591 24.013 23.450 22.900 22.363 21.839 21.327 20.827 20.338 19.859 19.391 18.933 18.484 18.045 17.614 17.192 16.779 16.373 15.975 15.584 OH- OH(-) P-T:All Charge =-1. Radius(Å) = 1.40 Alk. = 1.000 Ref: Shock07 2 -1.000 1 1.000 2 14.940 13.995 13.271 12.703 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.940 13.995 13.271 12.703 12.255 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.939 13.995 13.270 12.702 12.255 11.903 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.938 13.994 13.269 12.702 12.254 11.902 11.631 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.936 13.992 13.268 12.700 12.252 11.901 11.629 11.427 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.933 13.989 13.265 12.698 12.250 11.899 11.627 11.424 11.284 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.928 13.985 13.262 12.695 12.247 11.895 11.623 11.420 11.279 11.197 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.921 13.980 13.257 12.690 12.242 11.890 11.618 11.415 11.273 11.189 11.167 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.912 13.972 13.250 12.683 12.235 11.883 11.611 11.407 11.264 11.179 11.154 11.199 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.899 13.962 13.240 12.674 12.227 11.874 11.601 11.396 11.252 11.165 11.137 11.176 11.300 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.883 13.948 13.228 12.663 12.215 11.863 11.589 11.383 11.237 11.148 11.115 11.147 11.258 11.488 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.862 13.931 13.213 12.648 12.201 11.848 11.573 11.366 11.218 11.125 11.088 11.111 11.206 11.405 11.828 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.845 13.917 13.201 12.636 12.189 11.836 11.561 11.353 11.203 11.108 11.067 11.084 11.169 11.347 11.713 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.822 13.898 13.183 12.620 12.173 11.820 11.544 11.334 11.183 11.085 11.039 11.047 11.118 11.271 11.577 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.800 13.879 13.166 12.604 12.157 11.804 11.527 11.316 11.163 11.062 11.011 11.012 11.071 11.202 11.461 12.225 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.777 13.861 13.149 12.588 12.141 11.788 11.510 11.298 11.143 11.039 10.984 10.979 11.026 11.138 11.359 11.732 12.035 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.755 13.842 13.133 12.572 12.126 11.772 11.494 11.281 11.124 11.017 10.959 10.947 10.984 11.080 11.268 11.564 11.733 11.979 12.372 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.733 13.824 13.116 12.556 12.110 11.756 11.478 11.263 11.105 10.996 10.934 10.916 10.945 11.026 11.186 11.449 11.575 11.736 11.952 12.255 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.711 13.806 13.100 12.540 12.095 11.741 11.462 11.246 11.086 10.975 10.909 10.887 10.908 10.976 11.112 11.356 11.461 11.586 11.741 11.937 12.191 12.516 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.690 13.788 13.083 12.525 12.080 11.725 11.446 11.229 11.068 10.955 10.886 10.859 10.873 10.930 11.045 11.278 11.368 11.473 11.597 11.746 11.927 12.149 12.419 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.668 13.770 13.067 12.509 12.065 11.710 11.430 11.213 11.050 10.935 10.863 10.832 10.840 10.887 10.985 11.208 11.288 11.380 11.485 11.608 11.751 11.920 12.119 12.352 12.618 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.647 13.752 13.051 12.494 12.050 11.695 11.414 11.196 11.032 10.915 10.841 10.806 10.808 10.848 10.931 11.145 11.217 11.299 11.392 11.497 11.618 11.756 11.915 12.096 12.302 12.530 12.779 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.626 13.735 13.035 12.479 12.035 11.680 11.399 11.180 11.014 10.896 10.819 10.781 10.778 10.811 10.882 11.088 11.153 11.227 11.310 11.403 11.508 11.627 11.760 11.909 12.076 12.261 12.462 12.677 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.606 13.717 13.019 12.464 12.020 11.665 11.384 11.164 10.997 10.877 10.798 10.757 10.750 10.776 10.837 11.034 11.095 11.162 11.237 11.321 11.415 11.519 11.635 11.763 11.904 12.059 12.226 12.406 12.595 12.790 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.585 13.700 13.003 12.449 12.006 11.651 11.369 11.148 10.980 10.858 10.778 10.733 10.723 10.744 10.797 10.984 11.040 11.102 11.171 11.248 11.333 11.426 11.529 11.641 11.764 11.898 12.042 12.196 12.358 12.527 12.699 99999.999 99999.999 99999.999 99999.999 99999.999 14.565 13.683 12.988 12.434 11.991 11.636 11.354 11.133 10.964 10.840 10.757 10.711 10.697 10.713 10.760 10.937 10.989 11.047 11.111 11.181 11.259 11.344 11.436 11.537 11.647 11.765 11.892 12.027 12.169 12.316 12.468 12.622 12.775 99999.999 99999.999 99999.999 14.545 13.666 12.972 12.420 11.977 11.622 11.339 11.117 10.947 10.822 10.738 10.689 10.672 10.684 10.726 10.893 10.941 10.995 11.054 11.120 11.191 11.269 11.354 11.446 11.545 11.652 11.765 11.886 12.012 12.144 12.279 12.417 12.556 12.693 99999.999 99999.999 14.525 13.649 12.957 12.405 11.963 11.608 11.325 11.102 10.931 10.805 10.718 10.667 10.647 10.657 10.694 10.851 10.896 10.946 11.002 11.063 11.129 11.201 11.280 11.364 11.455 11.552 11.655 11.764 11.878 11.997 12.120 12.245 12.372 12.498 12.622 12.744 14.505 13.632 12.942 12.391 11.948 11.594 11.310 11.087 10.915 10.787 10.699 10.646 10.624 10.631 10.664 10.810 10.853 10.900 10.952 11.009 11.071 11.138 11.211 11.289 11.373 11.463 11.557 11.657 11.762 11.871 11.983 12.098 12.214 12.330 12.446 12.560 14.318 13.472 12.795 12.251 11.813 11.458 11.172 10.944 10.765 10.627 10.525 10.456 10.414 10.398 10.404 10.479 10.504 10.531 10.561 10.595 10.631 10.671 10.714 10.759 10.807 10.858 10.912 10.969 11.028 11.089 11.153 11.218 11.286 11.355 11.425 11.496 14.145 13.321 12.657 12.120 11.685 11.332 11.045 10.814 10.629 10.484 10.373 10.292 10.237 10.206 10.194 10.226 10.241 10.257 10.277 10.298 10.322 10.348 10.377 10.408 10.440 10.475 10.512 10.551 10.592 10.635 10.680 10.726 10.774 10.824 10.875 10.927 13.984 13.180 12.526 11.995 11.564 11.212 10.925 10.692 10.504 10.353 10.236 10.146 10.082 10.039 10.016 10.018 10.025 10.035 10.047 10.061 10.077 10.095 10.115 10.136 10.160 10.185 10.212 10.241 10.271 10.303 10.337 10.372 10.408 10.446 10.486 10.526 13.832 13.045 12.401 11.876 11.449 11.099 10.812 10.578 10.387 10.233 10.110 10.015 9.943 9.891 9.858 9.838 9.841 9.846 9.852 9.861 9.871 9.883 9.897 9.912 9.930 9.948 9.969 9.990 10.014 10.038 10.064 10.092 10.121 10.151 10.182 10.215 13.688 12.917 12.281 11.763 11.338 10.990 10.704 10.470 10.277 10.120 9.994 9.893 9.816 9.758 9.717 9.680 9.679 9.680 9.682 9.687 9.693 9.701 9.710 9.721 9.733 9.747 9.762 9.779 9.797 9.816 9.837 9.859 9.882 9.907 9.932 9.959 13.551 12.793 12.166 11.653 11.232 10.886 10.601 10.366 10.173 10.014 9.885 9.781 9.698 9.635 9.588 9.538 9.534 9.532 9.531 9.532 9.535 9.539 9.545 9.552 9.561 9.571 9.583 9.595 9.609 9.625 9.641 9.659 9.678 9.698 9.720 9.742 13.419 12.674 12.055 11.547 11.130 10.786 10.502 10.267 10.073 9.913 9.782 9.675 9.589 9.521 9.470 9.408 9.402 9.397 9.394 9.393 9.393 9.394 9.397 9.402 9.408 9.415 9.423 9.433 9.444 9.456 9.470 9.484 9.500 9.517 9.534 9.553 99999.999 12.559 11.948 11.445 11.031 10.689 10.406 10.172 9.978 9.817 9.684 9.575 9.486 9.415 9.360 9.289 9.281 9.274 9.269 9.265 9.263 9.262 9.263 9.265 9.269 9.274 9.280 9.287 9.296 9.305 9.316 9.328 9.341 9.355 9.371 9.387 HO2- HO2(-) P-T:All Charge =-1. Radius(Å) = 1.81 Alk. = 1.000 Ref: Shock07 4 -0.750 1 -0.250 6 1.000 2 0.250 4 68.524 62.888 58.189 54.214 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 68.524 62.888 58.189 54.214 50.812 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 68.523 62.888 58.189 54.213 50.812 47.875 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 68.523 62.888 58.188 54.213 50.811 47.874 45.320 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 68.522 62.887 58.187 54.212 50.810 47.873 45.318 43.083 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 68.520 62.885 58.186 54.210 50.809 47.872 45.317 43.081 41.117 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 68.517 62.882 58.183 54.208 50.807 47.869 45.314 43.078 41.114 39.384 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 68.513 62.879 58.180 54.205 50.803 47.866 45.311 43.074 41.109 39.378 37.856 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 68.508 62.874 58.176 54.200 50.799 47.861 45.306 43.069 41.103 39.371 37.847 36.514 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 68.501 62.868 58.170 54.194 50.793 47.855 45.299 43.062 41.095 39.361 37.834 36.498 35.347 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 68.491 62.859 58.162 54.187 50.785 47.847 45.290 43.052 41.084 39.349 37.819 36.477 35.316 34.353 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 68.480 62.849 58.152 54.177 50.775 47.837 45.279 43.040 41.070 39.333 37.799 36.451 35.279 34.291 33.579 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 68.471 62.841 58.144 54.169 50.767 47.829 45.271 43.031 41.060 39.321 37.785 36.432 35.252 34.249 33.483 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 68.458 62.829 58.133 54.158 50.756 47.817 45.259 43.018 41.045 39.304 37.764 36.406 35.215 34.193 33.379 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 68.445 62.818 58.122 54.148 50.746 47.806 45.247 43.005 41.031 39.287 37.744 36.380 35.181 34.143 33.293 32.395 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 68.433 62.807 58.111 54.137 50.735 47.795 45.235 42.992 41.017 39.271 37.725 36.357 35.150 34.098 33.219 31.813 31.809 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 68.421 62.795 58.101 54.127 50.724 47.784 45.224 42.980 41.003 39.256 37.707 36.334 35.120 34.056 33.154 31.635 31.471 31.401 31.479 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 68.409 62.784 58.090 54.116 50.714 47.773 45.212 42.968 40.990 39.240 37.689 36.312 35.092 34.018 33.095 31.523 31.310 31.144 31.043 31.033 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 68.398 62.774 58.080 54.106 50.703 47.763 45.201 42.956 40.977 39.226 37.672 36.291 35.065 33.983 33.043 31.440 31.201 30.995 30.828 30.711 30.656 30.670 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 68.386 62.763 58.069 54.096 50.693 47.752 45.190 42.944 40.964 39.211 37.655 36.271 35.040 33.950 32.996 31.371 31.117 30.889 30.689 30.523 30.396 30.316 30.283 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 68.375 62.752 58.059 54.086 50.683 47.742 45.179 42.932 40.951 39.197 37.639 36.252 35.017 33.919 32.953 31.313 31.048 30.805 30.585 30.391 30.226 30.094 29.997 29.937 29.910 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 68.364 62.742 58.049 54.076 50.673 47.731 45.168 42.920 40.938 39.183 37.623 36.233 34.994 33.891 32.914 31.261 30.988 30.735 30.501 30.290 30.102 29.939 29.803 29.695 29.616 29.562 29.531 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 68.353 62.732 58.039 54.066 50.663 47.721 45.158 42.909 40.926 39.169 37.607 36.215 34.973 33.864 32.879 31.214 30.935 30.674 30.431 30.207 30.003 29.820 29.659 29.521 29.406 29.313 29.242 29.187 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 68.342 62.722 58.029 54.056 50.653 47.711 45.147 42.898 40.914 39.156 37.592 36.198 34.952 33.839 32.847 31.172 30.888 30.620 30.370 30.136 29.920 29.723 29.545 29.386 29.247 29.127 29.025 28.940 28.870 28.810 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 68.332 62.712 58.019 54.046 50.644 47.701 45.137 42.887 40.902 39.143 37.578 36.181 34.933 33.816 32.818 31.132 30.844 30.571 30.315 30.074 29.850 29.642 29.451 29.277 29.120 28.980 28.857 28.749 28.654 28.572 28.498 99999.999 99999.999 99999.999 99999.999 99999.999 68.322 62.702 58.010 54.037 50.634 47.691 45.126 42.876 40.890 39.130 37.563 36.165 34.914 33.794 32.791 31.095 30.804 30.527 30.265 30.019 29.787 29.571 29.371 29.185 29.015 28.861 28.721 28.595 28.482 28.381 28.289 28.206 28.128 99999.999 99999.999 99999.999 68.312 62.692 58.000 54.027 50.624 47.681 45.116 42.865 40.878 39.117 37.549 36.149 34.896 33.773 32.766 31.061 30.766 30.486 30.220 29.968 29.731 29.509 29.300 29.106 28.926 28.760 28.608 28.468 28.341 28.225 28.118 28.020 27.929 27.842 99999.999 99999.999 68.302 62.682 57.991 54.018 50.615 47.672 45.106 42.854 40.867 39.104 37.535 36.134 34.878 33.753 32.742 31.028 30.730 30.447 30.178 29.922 29.680 29.452 29.238 29.036 28.848 28.673 28.511 28.361 28.222 28.094 27.975 27.865 27.762 27.665 27.572 27.483 68.292 62.673 57.981 54.009 50.605 47.662 45.096 42.844 40.856 39.092 37.522 36.118 34.861 33.733 32.720 30.997 30.697 30.411 30.138 29.879 29.634 29.401 29.181 28.974 28.779 28.597 28.426 28.267 28.119 27.981 27.853 27.733 27.620 27.513 27.412 27.315 68.202 62.583 57.892 53.920 50.516 47.570 45.001 42.744 40.750 38.978 37.397 35.982 34.710 33.564 32.530 30.748 30.433 30.130 29.839 29.560 29.292 29.034 28.788 28.551 28.324 28.107 27.898 27.699 27.508 27.325 27.150 26.983 26.822 26.669 26.521 26.380 68.125 62.502 57.810 53.837 50.432 47.486 44.914 42.654 40.655 38.877 37.289 35.865 34.583 33.425 32.377 30.562 30.239 29.927 29.627 29.338 29.060 28.792 28.534 28.285 28.045 27.814 27.592 27.377 27.171 26.972 26.781 26.596 26.418 26.247 26.082 25.923 68.059 62.428 57.734 53.760 50.355 47.407 44.833 42.570 40.567 38.785 37.192 35.761 34.472 33.306 32.248 30.410 30.082 29.765 29.459 29.164 28.879 28.605 28.340 28.084 27.836 27.598 27.367 27.145 26.930 26.722 26.522 26.328 26.141 25.960 25.785 25.617 68.001 62.361 57.664 53.688 50.281 47.332 44.757 42.492 40.486 38.701 37.103 35.668 34.372 33.200 32.135 30.280 29.948 29.627 29.317 29.018 28.729 28.450 28.180 27.919 27.667 27.424 27.188 26.960 26.739 26.526 26.320 26.120 25.927 25.740 25.559 25.384 67.950 62.298 57.598 53.620 50.212 47.262 44.685 42.418 40.411 38.622 37.021 35.582 34.282 33.104 32.034 30.166 29.831 29.507 29.194 28.892 28.600 28.317 28.044 27.780 27.524 27.277 27.037 26.805 26.581 26.363 26.153 25.949 25.751 25.560 25.375 25.195 67.905 62.241 57.535 53.556 50.146 47.195 44.617 42.349 40.339 38.549 36.945 35.502 34.199 33.017 31.942 30.064 29.726 29.400 29.085 28.780 28.486 28.200 27.925 27.658 27.399 27.149 26.906 26.672 26.444 26.224 26.010 25.803 25.602 25.408 25.219 25.036 67.865 62.187 57.476 53.495 50.084 47.131 44.552 42.282 40.271 38.479 36.873 35.428 34.121 32.936 31.857 29.971 29.631 29.303 28.986 28.680 28.383 28.096 27.818 27.549 27.288 27.036 26.791 26.554 26.324 26.101 25.885 25.676 25.473 25.276 25.084 24.899 99999.999 62.136 57.420 53.436 50.024 47.070 44.490 42.219 40.207 38.413 36.805 35.358 34.049 32.861 31.779 29.885 29.545 29.215 28.896 28.588 28.290 28.001 27.721 27.450 27.188 26.934 26.687 26.448 26.217 25.992 25.774 25.563 25.358 25.159 24.965 24.778 HO2- HO2(-) P-T:All Charge =-1. Radius(Å) = 1.81 Alk. = 1.000 Ref: Shock07 3 -1.000 1 0.500 31 1.000 2 30.499 28.309 26.579 25.185 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.499 28.309 26.579 25.185 24.050 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.498 28.309 26.579 25.185 24.049 23.120 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.497 28.307 26.577 25.183 24.048 23.119 22.359 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.494 28.305 26.575 25.181 24.046 23.117 22.357 21.739 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.491 28.301 26.572 25.178 24.043 23.114 22.354 21.735 21.240 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.485 28.296 26.567 25.173 24.038 23.109 22.349 21.730 21.234 20.848 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.476 28.288 26.559 25.166 24.031 23.102 22.341 21.722 21.225 20.838 20.557 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.465 28.278 26.549 25.156 24.021 23.092 22.331 21.712 21.214 20.825 20.541 20.366 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.450 28.263 26.536 25.143 24.009 23.079 22.318 21.698 21.198 20.808 20.520 20.339 20.283 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.430 28.245 26.518 25.126 23.992 23.062 22.301 21.679 21.179 20.785 20.493 20.304 20.233 20.333 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.404 28.221 26.496 25.104 23.970 23.041 22.279 21.656 21.154 20.757 20.460 20.262 20.173 20.232 20.612 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.384 28.203 26.478 25.088 23.954 23.024 22.262 21.638 21.134 20.736 20.435 20.230 20.130 20.163 20.449 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.356 28.177 26.454 25.064 23.930 23.001 22.238 21.613 21.107 20.705 20.399 20.186 20.071 20.074 20.276 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.329 28.151 26.429 25.040 23.907 22.977 22.214 21.588 21.080 20.676 20.365 20.144 20.016 19.995 20.139 21.726 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.301 28.125 26.405 25.017 23.884 22.954 22.190 21.564 21.054 20.647 20.332 20.105 19.964 19.922 20.022 20.608 21.184 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.274 28.100 26.381 24.993 23.861 22.931 22.167 21.539 21.028 20.619 20.300 20.066 19.916 19.856 19.920 20.273 20.543 20.969 21.638 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.247 28.075 26.357 24.970 23.838 22.909 22.144 21.516 21.003 20.591 20.269 20.030 19.870 19.795 19.828 20.072 20.245 20.490 20.839 21.329 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.220 28.050 26.333 24.947 23.816 22.886 22.121 21.492 20.978 20.564 20.239 19.994 19.827 19.738 19.746 19.924 20.049 20.218 20.443 20.744 21.137 21.629 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.194 28.025 26.309 24.924 23.794 22.864 22.098 21.469 20.954 20.538 20.209 19.960 19.785 19.685 19.672 19.805 19.902 20.028 20.191 20.401 20.667 20.999 21.398 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.168 28.001 26.286 24.902 23.771 22.842 22.076 21.446 20.930 20.512 20.181 19.927 19.746 19.636 19.605 19.705 19.781 19.881 20.007 20.166 20.362 20.603 20.891 21.227 21.606 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.142 27.976 26.263 24.880 23.749 22.820 22.054 21.423 20.906 20.486 20.152 19.895 19.708 19.590 19.543 19.617 19.679 19.760 19.861 19.987 20.141 20.326 20.545 20.801 21.093 21.415 21.761 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.116 27.952 26.240 24.857 23.728 22.799 22.032 21.400 20.882 20.461 20.125 19.864 19.673 19.546 19.487 19.538 19.589 19.656 19.740 19.843 19.967 20.116 20.291 20.493 20.724 20.981 21.261 21.559 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.091 27.928 26.217 24.835 23.706 22.777 22.011 21.378 20.859 20.436 20.098 19.834 19.638 19.505 19.435 19.466 19.509 19.564 19.635 19.721 19.825 19.948 20.091 20.257 20.445 20.655 20.885 21.132 21.393 21.662 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.065 27.904 26.194 24.813 23.685 22.756 21.989 21.356 20.836 20.412 20.072 19.805 19.605 19.466 19.388 19.400 19.435 19.482 19.542 19.615 19.703 19.807 19.928 20.067 20.224 20.399 20.592 20.800 21.022 21.253 21.490 99999.999 99999.999 99999.999 99999.999 99999.999 30.040 27.881 26.172 24.792 23.663 22.735 21.968 21.335 20.813 20.388 20.046 19.777 19.573 19.430 19.344 19.339 19.368 19.407 19.458 19.521 19.597 19.686 19.790 19.909 20.042 20.192 20.356 20.534 20.724 20.924 21.131 21.343 21.556 99999.999 99999.999 99999.999 30.016 27.857 26.150 24.770 23.642 22.714 21.947 21.313 20.791 20.365 20.021 19.749 19.542 19.394 19.302 19.282 19.305 19.339 19.382 19.437 19.503 19.580 19.670 19.773 19.889 20.018 20.160 20.314 20.479 20.654 20.836 21.024 21.215 21.406 99999.999 99999.999 29.991 27.834 26.127 24.749 23.621 22.693 21.926 21.292 20.769 20.341 19.996 19.722 19.512 19.361 19.264 19.228 19.247 19.275 19.312 19.360 19.417 19.485 19.564 19.654 19.756 19.869 19.994 20.129 20.274 20.428 20.590 20.757 20.928 21.101 21.275 21.446 29.967 27.811 26.105 24.727 23.601 22.673 21.905 21.271 20.747 20.318 19.971 19.695 19.483 19.328 19.226 19.177 19.191 19.215 19.247 19.288 19.339 19.399 19.469 19.549 19.639 19.739 19.849 19.969 20.098 20.235 20.380 20.530 20.684 20.841 21.000 21.158 29.733 27.588 25.892 24.522 23.400 22.474 21.707 21.070 20.541 20.103 19.744 19.453 19.220 19.040 18.907 18.766 18.756 18.753 18.755 18.762 18.776 18.795 18.819 18.849 18.884 18.924 18.969 19.019 19.074 19.133 19.196 19.264 19.335 19.410 19.488 19.569 29.515 27.378 25.691 24.327 23.211 22.288 21.522 20.884 20.352 19.909 19.542 19.240 18.995 18.800 18.648 18.458 18.436 18.420 18.408 18.400 18.398 18.399 18.406 18.416 18.430 18.448 18.471 18.496 18.526 18.559 18.595 18.634 18.677 18.722 18.770 18.821 29.310 27.179 25.499 24.142 23.030 22.112 21.348 20.710 20.176 19.730 19.358 19.049 18.796 18.590 18.425 18.204 18.175 18.150 18.130 18.114 18.102 18.094 18.090 18.089 18.092 18.099 18.108 18.122 18.138 18.157 18.179 18.204 18.231 18.261 18.294 18.329 29.116 26.988 25.315 23.964 22.858 21.943 21.181 20.544 20.010 19.562 19.187 18.873 18.614 18.400 18.227 17.984 17.950 17.920 17.894 17.872 17.854 17.839 17.828 17.821 17.817 17.816 17.818 17.823 17.831 17.841 17.855 17.871 17.889 17.910 17.933 17.958 28.930 26.805 25.138 23.793 22.692 21.781 21.022 20.386 19.853 19.404 19.026 18.710 18.446 18.227 18.047 17.788 17.750 17.716 17.686 17.660 17.638 17.619 17.603 17.591 17.582 17.575 17.572 17.572 17.574 17.579 17.586 17.596 17.608 17.622 17.639 17.657 28.751 26.628 24.967 23.628 22.532 21.625 20.868 20.235 19.702 19.253 18.875 18.556 18.289 18.066 17.881 17.610 17.569 17.532 17.500 17.470 17.445 17.422 17.403 17.388 17.375 17.365 17.357 17.353 17.351 17.352 17.355 17.360 17.368 17.377 17.389 17.403 28.578 26.457 24.801 23.468 22.376 21.473 20.720 20.089 19.557 19.109 18.730 18.410 18.140 17.915 17.727 17.446 17.403 17.364 17.329 17.298 17.269 17.245 17.223 17.204 17.189 17.176 17.166 17.158 17.153 17.151 17.150 17.152 17.157 17.163 17.172 17.182 99999.999 26.290 24.639 23.312 22.225 21.326 20.576 19.947 19.418 18.970 18.591 18.270 18.000 17.772 17.581 17.294 17.249 17.208 17.171 17.138 17.108 17.081 17.058 17.037 17.019 17.004 16.992 16.982 16.974 16.970 16.967 16.966 16.968 16.972 16.978 16.986 H2O2,aq H2O2 P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 2 1.000 2 0.500 31 18.273 16.625 15.284 14.173 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.273 16.625 15.284 14.173 13.242 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.273 16.625 15.284 14.173 13.242 12.454 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.273 16.625 15.284 14.173 13.242 12.454 11.781 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.273 16.625 15.284 14.173 13.242 12.454 11.781 11.203 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.273 16.625 15.284 14.173 13.242 12.454 11.781 11.203 10.705 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.273 16.625 15.284 14.173 13.242 12.454 11.781 11.203 10.704 10.272 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.272 16.625 15.284 14.173 13.242 12.454 11.781 11.203 10.704 10.272 9.896 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.271 16.625 15.284 14.173 13.242 12.454 11.781 11.203 10.704 10.271 9.895 9.567 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.270 16.624 15.284 14.173 13.242 12.454 11.781 11.203 10.703 10.271 9.894 9.566 9.281 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.269 16.624 15.284 14.173 13.242 12.454 11.780 11.202 10.703 10.270 9.893 9.565 9.279 9.032 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.267 16.624 15.284 14.173 13.242 12.453 11.780 11.202 10.702 10.269 9.892 9.563 9.276 9.028 8.818 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.266 16.623 15.284 14.173 13.242 12.453 11.780 11.201 10.702 10.268 9.890 9.561 9.274 9.025 8.812 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.264 16.623 15.284 14.174 13.242 12.453 11.780 11.201 10.701 10.267 9.889 9.559 9.272 9.021 8.805 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.263 16.622 15.284 14.174 13.242 12.453 11.779 11.200 10.700 10.266 9.887 9.557 9.269 9.018 8.800 8.491 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.261 16.622 15.284 14.174 13.242 12.453 11.779 11.200 10.699 10.265 9.886 9.555 9.267 9.014 8.795 8.455 8.410 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.259 16.621 15.283 14.174 13.242 12.453 11.779 11.199 10.698 10.263 9.884 9.554 9.264 9.011 8.791 8.441 8.387 8.341 8.304 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.257 16.621 15.283 14.174 13.242 12.453 11.778 11.199 10.698 10.262 9.883 9.552 9.262 9.008 8.787 8.432 8.375 8.323 8.277 8.238 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.256 16.620 15.283 14.174 13.242 12.453 11.778 11.198 10.697 10.261 9.882 9.550 9.260 9.005 8.783 8.424 8.365 8.311 8.261 8.216 8.177 8.142 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.254 16.620 15.283 14.174 13.242 12.452 11.778 11.198 10.696 10.260 9.880 9.548 9.257 9.003 8.780 8.418 8.358 8.302 8.250 8.202 8.159 8.120 8.085 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.252 16.619 15.283 14.173 13.242 12.452 11.777 11.197 10.695 10.259 9.879 9.546 9.255 9.000 8.776 8.412 8.351 8.294 8.241 8.191 8.146 8.104 8.066 8.031 8.000 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.251 16.619 15.283 14.173 13.242 12.452 11.777 11.196 10.694 10.258 9.877 9.545 9.253 8.997 8.773 8.407 8.345 8.287 8.233 8.182 8.135 8.091 8.051 8.014 7.980 7.949 7.921 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.249 16.618 15.283 14.173 13.242 12.452 11.776 11.196 10.693 10.257 9.876 9.543 9.251 8.995 8.770 8.402 8.340 8.281 8.226 8.174 8.126 8.081 8.039 8.001 7.965 7.932 7.902 7.874 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.248 16.618 15.282 14.173 13.241 12.451 11.776 11.195 10.693 10.256 9.875 9.541 9.249 8.992 8.767 8.397 8.335 8.275 8.220 8.167 8.118 8.072 8.029 7.989 7.952 7.918 7.886 7.857 7.830 7.804 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.246 16.617 15.282 14.173 13.241 12.451 11.776 11.194 10.692 10.255 9.873 9.540 9.247 8.990 8.764 8.393 8.330 8.270 8.214 8.161 8.111 8.064 8.021 7.980 7.941 7.906 7.873 7.842 7.814 7.787 7.763 99999.999 99999.999 99999.999 99999.999 99999.999 18.245 16.617 15.282 14.173 13.241 12.451 11.775 11.194 10.691 10.254 9.872 9.538 9.245 8.988 8.762 8.389 8.325 8.266 8.209 8.155 8.105 8.057 8.013 7.971 7.932 7.895 7.861 7.830 7.800 7.773 7.747 7.723 7.701 99999.999 99999.999 99999.999 18.243 16.616 15.282 14.173 13.241 12.450 11.775 11.193 10.690 10.253 9.871 9.537 9.243 8.986 8.759 8.385 8.321 8.261 8.204 8.150 8.099 8.051 8.006 7.963 7.924 7.886 7.851 7.819 7.788 7.760 7.733 7.709 7.686 7.664 99999.999 99999.999 18.242 16.616 15.282 14.173 13.241 12.450 11.774 11.193 10.689 10.252 9.870 9.535 9.241 8.983 8.756 8.381 8.317 8.257 8.199 8.145 8.094 8.045 7.999 7.956 7.916 7.878 7.842 7.809 7.778 7.748 7.721 7.696 7.672 7.650 7.629 7.610 18.240 16.615 15.281 14.172 13.240 12.450 11.774 11.192 10.688 10.251 9.868 9.533 9.240 8.981 8.754 8.378 8.313 8.253 8.195 8.140 8.089 8.040 7.993 7.950 7.909 7.870 7.834 7.800 7.768 7.738 7.710 7.684 7.660 7.637 7.615 7.595 18.227 16.610 15.279 14.170 13.238 12.446 11.769 11.185 10.680 10.240 9.856 9.519 9.222 8.961 8.731 8.347 8.281 8.219 8.159 8.102 8.048 7.997 7.948 7.902 7.857 7.816 7.776 7.738 7.703 7.669 7.637 7.607 7.578 7.551 7.526 7.502 18.216 16.605 15.275 14.167 13.234 12.442 11.763 11.178 10.671 10.230 9.844 9.505 9.207 8.944 8.711 8.323 8.256 8.192 8.131 8.073 8.018 7.965 7.915 7.867 7.822 7.778 7.737 7.698 7.660 7.625 7.591 7.559 7.529 7.500 7.473 7.447 18.206 16.601 15.272 14.164 13.231 12.437 11.757 11.171 10.663 10.220 9.833 9.493 9.193 8.928 8.694 8.302 8.234 8.169 8.107 8.048 7.992 7.939 7.888 7.839 7.793 7.748 7.706 7.666 7.627 7.591 7.556 7.523 7.492 7.462 7.433 7.406 18.198 16.597 15.270 14.161 13.227 12.432 11.752 11.164 10.655 10.211 9.823 9.481 9.180 8.914 8.678 8.283 8.214 8.149 8.087 8.027 7.970 7.916 7.864 7.815 7.768 7.723 7.680 7.639 7.600 7.562 7.527 7.493 7.461 7.430 7.401 7.373 18.191 16.594 15.267 14.158 13.223 12.428 11.746 11.158 10.647 10.202 9.813 9.470 9.168 8.900 8.663 8.266 8.197 8.131 8.068 8.008 7.951 7.896 7.843 7.793 7.746 7.700 7.657 7.615 7.576 7.538 7.502 7.467 7.434 7.403 7.373 7.345 18.185 16.591 15.265 14.156 13.220 12.423 11.741 11.151 10.640 10.194 9.803 9.460 9.156 8.888 8.650 8.250 8.181 8.114 8.051 7.990 7.933 7.877 7.825 7.774 7.726 7.680 7.636 7.594 7.554 7.516 7.479 7.444 7.411 7.379 7.349 7.320 18.181 16.589 15.263 14.153 13.217 12.419 11.736 11.145 10.633 10.186 9.794 9.450 9.145 8.876 8.637 8.235 8.166 8.099 8.035 7.974 7.916 7.861 7.807 7.757 7.708 7.662 7.617 7.575 7.534 7.496 7.459 7.423 7.390 7.358 7.327 7.297 99999.999 16.588 15.261 14.151 13.214 12.415 11.731 11.140 10.627 10.179 9.786 9.441 9.135 8.865 8.625 8.222 8.152 8.085 8.021 7.960 7.901 7.845 7.792 7.741 7.692 7.645 7.600 7.557 7.517 7.478 7.440 7.405 7.371 7.338 7.307 7.277 H2O2,aq H2O2 P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 4 0.250 1 1.000 2 0.250 4 -0.250 6 56.298 51.204 46.893 43.201 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 56.298 51.204 46.893 43.201 40.004 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 56.299 51.205 46.894 43.202 40.004 37.208 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 56.299 51.205 46.894 43.202 40.005 37.209 34.741 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 56.300 51.207 46.896 43.203 40.006 37.210 34.742 32.547 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 56.302 51.209 46.897 43.205 40.008 37.211 34.744 32.549 30.582 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 56.305 51.211 46.900 43.208 40.010 37.214 34.746 32.552 30.584 28.808 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 56.309 51.216 46.904 43.212 40.014 37.218 34.750 32.555 30.588 28.812 27.195 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 56.314 51.221 46.910 43.217 40.019 37.223 34.755 32.560 30.593 28.817 27.201 25.715 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 56.321 51.229 46.917 43.224 40.026 37.229 34.761 32.566 30.600 28.824 27.208 25.725 24.345 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 56.331 51.239 46.927 43.234 40.035 37.238 34.770 32.575 30.608 28.833 27.218 25.737 24.362 23.053 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 56.343 51.251 46.939 43.246 40.047 37.249 34.781 32.586 30.619 28.844 27.231 25.752 24.382 23.087 21.785 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 56.352 51.261 46.949 43.255 40.056 37.258 34.789 32.594 30.627 28.853 27.240 25.763 24.396 23.111 21.847 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 56.366 51.275 46.963 43.268 40.068 37.270 34.801 32.606 30.639 28.865 27.254 25.779 24.416 23.140 21.907 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 56.379 51.289 46.976 43.281 40.081 37.282 34.813 32.617 30.651 28.877 27.266 25.793 24.435 23.166 21.954 19.160 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 56.393 51.303 46.990 43.294 40.093 37.294 34.824 32.628 30.662 28.889 27.279 25.808 24.452 23.190 21.992 19.660 19.036 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 56.406 51.317 47.003 43.307 40.105 37.306 34.836 32.640 30.673 28.900 27.291 25.821 24.468 23.211 22.025 19.803 19.316 18.773 18.145 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 56.420 51.331 47.017 43.320 40.118 37.317 34.847 32.651 30.684 28.911 27.303 25.834 24.484 23.231 22.054 19.883 19.440 18.977 18.482 17.942 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 56.433 51.344 47.030 43.332 40.130 37.329 34.858 32.662 30.695 28.922 27.315 25.847 24.498 23.250 22.080 19.940 19.517 19.088 18.646 18.184 17.696 17.183 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 56.446 51.358 47.043 43.345 40.142 37.340 34.869 32.673 30.706 28.933 27.326 25.859 24.512 23.267 22.103 19.984 19.573 19.162 18.747 18.324 17.888 17.436 16.970 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 56.460 51.371 47.056 43.357 40.154 37.352 34.880 32.683 30.716 28.944 27.337 25.871 24.526 23.283 22.125 20.020 19.618 19.218 18.818 18.416 18.010 17.595 17.172 16.741 16.304 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 56.473 51.385 47.069 43.370 40.165 37.363 34.891 32.694 30.727 28.955 27.348 25.883 24.539 23.298 22.144 20.051 19.654 19.262 18.873 18.485 18.096 17.704 17.308 16.908 16.504 16.097 15.691 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 56.486 51.398 47.082 43.382 40.177 37.374 34.902 32.704 30.737 28.965 27.359 25.894 24.551 23.313 22.162 20.078 19.686 19.299 18.917 18.538 18.161 17.785 17.407 17.028 16.647 16.265 15.883 15.502 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 56.499 51.411 47.095 43.394 40.189 37.385 34.912 32.715 30.747 28.975 27.369 25.905 24.563 23.326 22.179 20.103 19.714 19.331 18.955 18.583 18.214 17.848 17.483 17.118 16.754 16.390 16.027 15.665 15.306 14.952 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 56.513 51.425 47.107 43.406 40.200 37.396 34.923 32.725 30.757 28.985 27.379 25.916 24.575 23.339 22.194 20.125 19.739 19.360 18.987 18.620 18.258 17.899 17.543 17.190 16.838 16.487 16.138 15.791 15.447 15.106 14.771 99999.999 99999.999 99999.999 99999.999 99999.999 56.526 51.438 47.120 43.418 40.211 37.407 34.933 32.735 30.767 28.995 27.389 25.926 24.586 23.352 22.209 20.145 19.761 19.385 19.016 18.653 18.295 17.942 17.593 17.248 16.905 16.564 16.226 15.891 15.559 15.230 14.905 14.586 14.273 99999.999 99999.999 99999.999 56.539 51.451 47.132 43.430 40.223 37.418 34.944 32.745 30.777 29.005 27.399 25.937 24.597 23.364 22.222 20.164 19.782 19.408 19.041 18.682 18.328 17.980 17.636 17.296 16.961 16.628 16.299 15.973 15.650 15.330 15.015 14.705 14.400 14.101 99999.999 99999.999 56.552 51.464 47.145 43.442 40.234 37.429 34.954 32.755 30.787 29.015 27.409 25.947 24.608 23.375 22.235 20.182 19.801 19.429 19.065 18.708 18.357 18.012 17.673 17.338 17.008 16.682 16.359 16.040 15.725 15.414 15.106 14.803 14.505 14.213 13.927 13.647 56.565 51.477 47.157 43.454 40.245 37.439 34.964 32.765 30.797 29.024 27.419 25.957 24.618 23.386 22.247 20.198 19.819 19.449 19.086 18.731 18.383 18.042 17.706 17.375 17.049 16.728 16.411 16.098 15.789 15.484 15.183 14.887 14.595 14.309 14.028 13.752 56.696 51.605 47.279 43.568 40.353 37.542 35.062 32.859 30.889 29.115 27.509 26.048 24.712 23.485 22.353 20.330 19.958 19.596 19.243 18.899 18.564 18.237 17.917 17.604 17.298 16.999 16.706 16.419 16.137 15.861 15.591 15.325 15.065 14.810 14.559 14.313 56.826 51.729 47.395 43.677 40.456 37.639 35.155 32.948 30.974 29.198 27.591 26.130 24.795 23.569 22.440 20.427 20.058 19.700 19.351 19.011 18.680 18.357 18.043 17.736 17.436 17.144 16.858 16.579 16.306 16.038 15.777 15.521 15.271 15.025 14.785 14.549 56.955 51.850 47.508 43.783 40.555 37.732 35.243 33.032 31.055 29.276 27.667 26.205 24.869 23.644 22.517 20.508 20.141 19.784 19.437 19.099 18.770 18.450 18.138 17.833 17.537 17.247 16.965 16.689 16.420 16.156 15.899 15.647 15.401 15.160 14.925 14.694 57.083 51.969 47.618 43.885 40.650 37.821 35.327 33.112 31.131 29.350 27.739 26.275 24.939 23.713 22.586 20.579 20.213 19.857 19.510 19.174 18.846 18.527 18.216 17.913 17.618 17.330 17.050 16.776 16.508 16.247 15.992 15.743 15.499 15.260 15.027 14.799 57.212 52.087 47.726 43.985 40.743 37.909 35.409 33.190 31.205 29.421 27.808 26.342 25.004 23.778 22.650 20.644 20.278 19.922 19.576 19.240 18.913 18.594 18.284 17.982 17.688 17.401 17.122 16.849 16.582 16.322 16.068 15.820 15.578 15.341 15.109 14.882 57.340 52.203 47.833 44.083 40.835 37.994 35.489 33.265 31.277 29.490 27.874 26.406 25.066 23.839 22.710 20.704 20.338 19.982 19.636 19.300 18.973 18.655 18.346 18.044 17.751 17.464 17.185 16.913 16.647 16.388 16.135 15.887 15.646 15.410 15.179 14.953 57.468 52.319 47.938 44.180 40.924 38.077 35.568 33.339 31.347 29.556 27.938 26.468 25.126 23.898 22.768 20.760 20.394 20.038 19.693 19.357 19.030 18.712 18.402 18.101 17.807 17.521 17.243 16.971 16.705 16.446 16.194 15.947 15.706 15.470 15.240 15.014 99999.999 52.434 48.042 44.275 41.012 38.159 35.644 33.411 31.416 29.622 28.000 26.528 25.184 23.954 22.823 20.814 20.447 20.091 19.746 19.410 19.083 18.765 18.455 18.154 17.860 17.574 17.296 17.024 16.759 16.500 16.247 16.001 15.760 15.524 15.294 15.069 H3PO2,aq H3PO2 P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 4 1.500 1 0.500 6 1.000 27 -0.500 4 36.585 32.850 29.614 26.785 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 36.585 32.850 29.614 26.785 24.282 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 36.586 32.850 29.615 26.786 24.283 22.044 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 36.587 32.852 29.616 26.787 24.284 22.045 20.020 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 36.589 32.854 29.618 26.789 24.286 22.047 20.023 18.171 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 36.592 32.857 29.622 26.792 24.290 22.051 20.026 18.175 16.462 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 36.597 32.861 29.626 26.797 24.294 22.056 20.032 18.181 16.469 14.864 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 36.603 32.868 29.633 26.804 24.302 22.063 20.040 18.189 16.479 14.875 13.345 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 36.612 32.878 29.643 26.814 24.311 22.074 20.050 18.201 16.492 14.891 13.366 11.875 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 36.625 32.890 29.655 26.826 24.324 22.087 20.065 18.217 16.510 14.912 13.392 11.912 10.419 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 36.640 32.907 29.672 26.843 24.341 22.105 20.084 18.238 16.533 14.939 13.426 11.957 10.486 8.924 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 36.661 32.928 29.693 26.864 24.363 22.127 20.107 18.264 16.562 14.973 13.468 12.013 10.568 9.061 7.251 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 36.676 32.944 29.709 26.881 24.380 22.145 20.126 18.283 16.584 14.999 13.499 12.054 10.627 9.155 7.458 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 36.699 32.967 29.733 26.904 24.404 22.169 20.152 18.312 16.616 15.035 13.543 12.111 10.706 9.277 7.688 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 36.721 32.990 29.756 26.927 24.427 22.194 20.178 18.339 16.646 15.071 13.586 12.165 10.780 9.387 7.879 4.180 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 36.743 33.013 29.779 26.950 24.451 22.218 20.203 18.367 16.677 15.105 13.626 12.217 10.849 9.487 8.044 5.305 4.306 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 36.764 33.036 29.802 26.973 24.474 22.241 20.228 18.393 16.706 15.138 13.666 12.266 10.914 9.578 8.189 5.659 4.968 4.122 3.001 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 36.786 33.059 29.824 26.996 24.497 22.265 20.253 18.420 16.735 15.171 13.704 12.313 10.975 9.662 8.319 5.883 5.289 4.632 3.872 2.955 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 36.807 33.081 29.847 27.019 24.519 22.288 20.277 18.446 16.763 15.203 13.741 12.357 11.032 9.740 8.435 6.054 5.509 4.931 4.302 3.600 2.798 1.877 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 36.829 33.103 29.869 27.041 24.542 22.312 20.301 18.472 16.791 15.234 13.777 12.400 11.086 9.811 8.540 6.194 5.680 5.146 4.583 3.980 3.323 2.597 1.795 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 36.850 33.125 29.891 27.063 24.564 22.334 20.325 18.497 16.819 15.264 13.812 12.442 11.137 9.878 8.634 6.315 5.822 5.317 4.794 4.246 3.666 3.045 2.377 1.657 0.888 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 36.870 33.147 29.913 27.085 24.587 22.357 20.348 18.522 16.846 15.294 13.845 12.481 11.185 9.939 8.719 6.422 5.945 5.461 4.964 4.452 3.919 3.361 2.772 2.148 1.490 0.799 0.083 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 36.891 33.169 29.935 27.107 24.609 22.380 20.372 18.546 16.872 15.323 13.878 12.520 11.231 9.996 8.796 6.519 6.055 5.586 5.109 4.622 4.121 3.603 3.065 2.504 1.918 1.308 0.677 0.030 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 36.911 33.190 29.957 27.129 24.630 22.402 20.395 18.571 16.898 15.352 13.910 12.556 11.274 10.050 8.865 6.607 6.154 5.697 5.235 4.767 4.289 3.800 3.297 2.778 2.242 1.689 1.119 0.536 -0.057 -0.653 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 36.932 33.212 29.979 27.150 24.652 22.424 20.418 18.595 16.924 15.380 13.942 12.592 11.316 10.099 8.928 6.689 6.244 5.798 5.348 4.894 4.434 3.966 3.489 3.001 2.500 1.987 1.462 0.927 0.383 -0.165 -0.713 99999.999 99999.999 99999.999 99999.999 99999.999 36.952 33.233 30.000 27.172 24.674 22.446 20.440 18.619 16.949 15.408 13.972 12.627 11.356 10.146 8.985 6.765 6.328 5.890 5.450 5.009 4.563 4.111 3.654 3.188 2.714 2.231 1.740 1.240 0.734 0.224 -0.287 -0.796 -1.298 99999.999 99999.999 99999.999 36.972 33.254 30.021 27.193 24.695 22.468 20.463 18.642 16.975 15.435 14.002 12.660 11.394 10.191 9.038 6.837 6.406 5.975 5.544 5.112 4.678 4.240 3.798 3.350 2.897 2.437 1.971 1.499 1.022 0.542 0.061 -0.419 -0.894 -1.362 99999.999 99999.999 36.992 33.276 30.043 27.214 24.716 22.489 20.485 18.665 16.999 15.462 14.032 12.693 11.431 10.233 9.087 6.905 6.479 6.055 5.632 5.208 4.783 4.356 3.927 3.494 3.057 2.615 2.169 1.719 1.265 0.809 0.352 -0.103 -0.556 -1.003 -1.442 -1.870 37.012 33.297 30.064 27.235 24.737 22.511 20.507 18.688 17.024 15.488 14.061 12.725 11.467 10.273 9.134 6.969 6.549 6.130 5.713 5.296 4.880 4.462 4.043 3.622 3.198 2.772 2.342 1.910 1.475 1.038 0.601 0.165 -0.268 -0.696 -1.119 -1.533 37.201 33.500 30.268 27.439 24.941 22.716 20.717 18.906 17.253 15.733 14.325 13.014 11.785 10.628 9.531 7.487 7.097 6.713 6.333 5.958 5.587 5.220 4.856 4.496 4.138 3.782 3.429 3.079 2.730 2.384 2.039 1.698 1.358 1.021 0.687 0.357 37.379 33.693 30.463 27.633 25.135 22.910 20.913 19.107 17.461 15.951 14.557 13.263 12.054 10.919 9.850 7.873 7.500 7.133 6.772 6.417 6.067 5.722 5.382 5.046 4.714 4.387 4.063 3.743 3.426 3.112 2.801 2.494 2.189 1.888 1.589 1.293 37.547 33.877 30.650 27.819 25.319 23.094 21.098 19.295 17.654 16.151 14.767 13.484 12.289 11.171 10.120 8.189 7.826 7.470 7.121 6.778 6.441 6.109 5.783 5.462 5.145 4.833 4.526 4.223 3.923 3.627 3.335 3.047 2.762 2.480 2.201 1.925 37.709 34.055 30.831 27.999 25.497 23.271 21.275 19.473 17.835 16.337 14.960 13.686 12.501 11.395 10.358 8.460 8.104 7.756 7.415 7.080 6.752 6.429 6.112 5.801 5.494 5.193 4.896 4.604 4.316 4.032 3.752 3.476 3.203 2.934 2.668 2.405 37.864 34.228 31.006 28.173 25.669 23.441 21.445 19.643 18.007 16.513 15.140 13.872 12.696 11.599 10.572 8.698 8.349 8.006 7.671 7.342 7.020 6.704 6.394 6.090 5.791 5.497 5.208 4.923 4.643 4.367 4.096 3.828 3.564 3.304 3.047 2.793 38.015 34.397 31.177 28.342 25.836 23.606 21.609 19.807 18.172 16.679 15.310 14.047 12.876 11.787 10.768 8.913 8.568 8.230 7.899 7.575 7.258 6.947 6.642 6.343 6.049 5.761 5.477 5.199 4.925 4.655 4.390 4.128 3.871 3.617 3.367 3.120 38.163 34.562 31.343 28.507 25.999 23.767 21.768 19.965 18.330 16.839 15.471 14.212 13.046 11.961 10.950 9.110 8.768 8.433 8.106 7.786 7.472 7.165 6.864 6.569 6.280 5.996 5.717 5.442 5.173 4.908 4.647 4.391 4.138 3.889 3.644 3.402 99999.999 34.724 31.507 28.669 26.158 23.924 21.923 20.119 18.483 16.992 15.626 14.369 13.206 12.126 11.119 9.291 8.952 8.620 8.296 7.979 7.668 7.364 7.066 6.775 6.488 6.208 5.932 5.661 5.396 5.134 4.877 4.624 4.375 4.130 3.889 3.651 H3PO2,aq H3PO2 P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 3 2.000 1 1.000 27 -1.000 31 112.635 102.008 92.834 84.842 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 112.635 102.008 92.834 84.842 77.807 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 112.636 102.010 92.835 84.843 77.808 71.553 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 112.639 102.012 92.838 84.846 77.810 71.555 65.941 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 112.643 102.017 92.842 84.850 77.815 71.560 65.945 60.859 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 112.651 102.024 92.849 84.857 77.822 71.567 65.952 60.867 56.217 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 112.661 102.035 92.860 84.867 77.832 71.577 65.963 60.878 56.229 51.936 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 112.677 102.050 92.875 84.882 77.846 71.591 65.978 60.894 56.247 51.956 47.944 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 112.698 102.071 92.895 84.902 77.866 71.612 65.999 60.916 56.271 51.983 47.977 44.172 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 112.727 102.099 92.923 84.929 77.893 71.639 66.026 60.945 56.302 52.019 48.021 44.229 40.545 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 112.764 102.136 92.959 84.964 77.928 71.674 66.062 60.983 56.343 52.066 48.077 44.302 40.651 36.966 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 112.812 102.183 93.005 85.009 77.972 71.718 66.108 61.031 56.396 52.125 48.147 44.392 40.779 37.180 33.185 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 112.849 102.220 93.040 85.044 78.007 71.753 66.144 61.068 56.436 52.169 48.199 44.458 40.871 37.326 33.528 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 112.902 102.272 93.091 85.093 78.056 71.802 66.194 61.121 56.492 52.232 48.273 44.550 40.995 37.515 33.893 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 112.954 102.324 93.142 85.143 78.104 71.851 66.244 61.173 56.548 52.293 48.344 44.638 41.111 37.684 34.186 25.517 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 113.007 102.376 93.192 85.192 78.152 71.899 66.293 61.224 56.602 52.353 48.413 44.721 41.220 37.837 34.437 27.715 25.557 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 113.059 102.427 93.241 85.240 78.200 71.947 66.342 61.274 56.656 52.412 48.479 44.801 41.322 37.978 34.657 28.382 26.824 24.985 22.684 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 113.110 102.478 93.291 85.288 78.248 71.994 66.390 61.324 56.708 52.469 48.544 44.878 41.418 38.108 34.853 28.786 27.419 25.940 24.281 22.363 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 113.162 102.528 93.340 85.336 78.295 72.041 66.437 61.373 56.760 52.525 48.607 44.952 41.510 38.228 35.029 29.085 27.813 26.485 25.072 23.536 21.837 19.959 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 113.213 102.579 93.389 85.384 78.341 72.088 66.484 61.421 56.811 52.580 48.668 45.023 41.596 38.340 35.187 29.327 28.112 26.867 25.577 24.223 22.780 21.231 19.566 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 113.264 102.629 93.437 85.431 78.388 72.134 66.531 61.469 56.861 52.634 48.728 45.091 41.678 38.444 35.331 29.532 28.356 27.165 25.949 24.696 23.394 22.028 20.590 19.076 17.496 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 113.315 102.679 93.486 85.478 78.434 72.179 66.577 61.517 56.911 52.687 48.786 45.157 41.757 38.541 35.461 29.711 28.564 27.411 26.244 25.057 23.841 22.587 21.287 19.936 18.536 17.094 15.623 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 113.365 102.728 93.534 85.524 78.479 72.225 66.622 61.564 56.960 52.739 48.843 45.222 41.831 38.632 35.580 29.872 28.747 27.622 26.491 25.350 24.191 23.010 21.801 20.559 19.282 17.973 16.638 15.287 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 113.415 102.777 93.581 85.571 78.525 72.270 66.668 61.610 57.008 52.791 48.899 45.284 41.903 38.718 35.688 30.018 28.912 27.809 26.705 25.597 24.480 23.351 22.204 21.036 19.846 18.633 17.400 16.152 14.896 13.643 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 113.465 102.826 93.629 85.617 78.570 72.314 66.713 61.656 57.056 52.841 48.954 45.344 41.971 38.798 35.787 30.153 29.061 27.976 26.894 25.812 24.727 23.635 22.534 21.421 20.293 19.150 17.993 16.824 15.649 14.473 13.303 99999.999 99999.999 99999.999 99999.999 99999.999 113.514 102.875 93.676 85.662 78.615 72.359 66.757 61.701 57.103 52.891 49.007 45.403 42.037 38.874 35.879 30.278 29.199 28.129 27.064 26.003 24.943 23.881 22.814 21.741 20.660 19.570 18.470 17.363 16.251 15.138 14.029 12.929 11.845 99999.999 99999.999 99999.999 113.564 102.924 93.723 85.708 78.659 72.402 66.801 61.746 57.149 52.940 49.060 45.460 42.101 38.947 35.964 30.395 29.327 28.269 27.219 26.176 25.135 24.097 23.058 22.017 20.971 19.921 18.866 17.807 16.745 15.683 14.625 13.573 12.534 11.511 99999.999 99999.999 113.613 102.972 93.770 85.753 78.703 72.446 66.845 61.790 57.195 52.988 49.111 45.516 42.163 39.016 36.044 30.506 29.447 28.400 27.363 26.333 25.310 24.291 23.274 22.258 21.241 20.223 19.203 18.182 17.161 16.140 15.123 14.112 13.112 12.124 11.154 10.203 113.662 103.020 93.816 85.798 78.747 72.490 66.888 61.834 57.240 53.036 49.162 45.571 42.223 39.084 36.121 30.611 29.560 28.522 27.496 26.479 25.469 24.466 23.468 22.472 21.479 20.487 19.496 18.506 17.517 16.530 15.547 14.571 13.603 12.647 11.706 10.781 114.140 103.489 94.268 86.235 79.173 72.908 67.305 62.255 57.671 53.482 49.632 46.073 42.765 39.675 36.776 31.451 30.450 29.467 28.502 27.553 26.619 25.700 24.794 23.900 23.019 22.148 21.288 20.439 19.599 18.768 17.947 17.135 16.332 15.538 14.754 13.979 114.600 103.940 94.702 86.654 79.578 73.305 67.697 62.646 58.067 53.887 50.051 46.512 43.229 40.170 37.308 32.081 31.105 30.149 29.211 28.293 27.391 26.507 25.638 24.784 23.944 23.118 22.305 21.504 20.716 19.939 19.173 18.418 17.673 16.938 16.213 15.499 115.045 104.376 95.122 87.057 79.968 73.684 68.069 63.016 58.437 54.263 50.435 46.908 43.642 40.604 37.766 32.602 31.640 30.700 29.779 28.879 27.996 27.131 26.283 25.451 24.634 23.832 23.044 22.269 21.507 20.758 20.021 19.295 18.581 17.877 17.184 16.501 115.480 104.800 95.528 87.447 80.344 74.049 68.427 63.368 58.788 54.615 50.793 47.274 44.019 40.995 38.174 33.053 32.101 31.171 30.262 29.373 28.503 27.651 26.816 25.998 25.195 24.408 23.636 22.878 22.133 21.401 20.682 19.975 19.279 18.594 17.920 17.257 115.905 105.214 95.925 87.827 80.710 74.403 68.772 63.707 59.123 54.950 51.130 47.616 44.368 41.354 38.546 33.455 32.511 31.588 30.687 29.806 28.945 28.101 27.276 26.467 25.675 24.899 24.137 23.390 22.657 21.937 21.229 20.535 19.851 19.180 18.519 17.869 116.324 105.621 96.313 88.197 81.066 74.747 69.106 64.034 59.446 55.271 51.451 47.939 44.696 41.689 38.889 33.821 32.882 31.965 31.070 30.195 29.340 28.503 27.684 26.883 26.098 25.329 24.575 23.836 23.111 22.399 21.701 21.015 20.341 19.678 19.027 18.386 116.738 106.021 96.694 88.561 81.414 75.083 69.432 64.352 59.758 55.579 51.758 48.247 45.007 42.004 39.211 34.159 33.224 32.312 31.420 30.550 29.699 28.868 28.054 27.258 26.478 25.715 24.967 24.234 23.515 22.809 22.117 21.437 20.770 20.114 19.469 18.836 99999.999 106.416 97.069 88.917 81.755 75.412 69.750 64.662 60.062 55.879 52.055 48.543 45.304 42.304 39.515 34.475 33.543 32.633 31.746 30.878 30.031 29.203 28.394 27.601 26.826 26.067 25.323 24.594 23.880 23.179 22.491 21.817 21.154 20.503 19.864 19.235 H2PO2- H2PO2- P-T:All Charge =-1. Radius(Å) = 1.81 Alk. = 0.000 Ref: Shock07 4 0.500 1 0.500 6 1.000 27 -0.500 4 38.510 34.829 31.670 28.930 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 38.510 34.829 31.670 28.930 26.524 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 38.510 34.829 31.671 28.930 26.524 24.390 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 38.511 34.830 31.671 28.931 26.525 24.391 22.479 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 38.512 34.831 31.672 28.932 26.526 24.392 22.481 20.753 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 38.513 34.832 31.674 28.933 26.528 24.394 22.482 20.755 19.179 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 38.516 34.835 31.677 28.936 26.530 24.396 22.485 20.758 19.183 17.732 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 38.519 34.838 31.680 28.939 26.534 24.400 22.489 20.762 19.187 17.738 16.388 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 38.523 34.843 31.685 28.944 26.539 24.405 22.495 20.768 19.194 17.746 16.398 15.126 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 38.528 34.849 31.691 28.951 26.546 24.412 22.502 20.776 19.203 17.756 16.410 15.142 13.928 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 38.536 34.857 31.700 28.959 26.554 24.421 22.512 20.786 19.214 17.769 16.426 15.163 13.957 12.779 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 38.545 34.868 31.711 28.970 26.566 24.433 22.524 20.800 19.229 17.785 16.446 15.189 13.992 12.828 11.651 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 38.553 34.876 31.719 28.979 26.574 24.442 22.533 20.810 19.240 17.798 16.461 15.208 14.017 12.864 11.694 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 38.563 34.888 31.731 28.991 26.587 24.455 22.547 20.824 19.256 17.816 16.482 15.235 14.053 12.914 11.765 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 38.574 34.900 31.743 29.003 26.599 24.468 22.560 20.838 19.271 17.833 16.503 15.260 14.087 12.961 11.836 10.614 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 38.584 34.911 31.755 29.015 26.611 24.480 22.573 20.852 19.286 17.850 16.523 15.284 14.119 13.005 11.903 10.366 10.137 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 38.594 34.923 31.767 29.027 26.623 24.493 22.586 20.866 19.301 17.867 16.542 15.308 14.149 13.047 11.966 10.331 10.032 9.761 9.481 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 38.605 34.934 31.779 29.039 26.636 24.505 22.599 20.880 19.316 17.883 16.560 15.330 14.177 13.085 12.023 10.336 10.015 9.711 9.422 9.129 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 38.615 34.946 31.791 29.051 26.648 24.517 22.612 20.893 19.331 17.899 16.579 15.352 14.204 13.120 12.075 10.354 10.024 9.706 9.401 9.105 8.806 8.487 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 38.625 34.957 31.802 29.063 26.660 24.530 22.625 20.907 19.345 17.915 16.596 15.373 14.230 13.154 12.123 10.377 10.043 9.719 9.405 9.100 8.802 8.503 8.193 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 38.635 34.968 31.814 29.075 26.671 24.542 22.637 20.920 19.359 17.930 16.614 15.393 14.254 13.184 12.166 10.402 10.067 9.740 9.421 9.111 8.809 8.511 8.214 7.912 7.600 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 38.645 34.980 31.826 29.087 26.683 24.554 22.650 20.933 19.373 17.945 16.630 15.412 14.277 13.212 12.204 10.428 10.092 9.763 9.443 9.130 8.825 8.526 8.231 7.938 7.643 7.344 7.039 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 38.655 34.991 31.837 29.098 26.695 24.566 22.662 20.946 19.387 17.960 16.647 15.431 14.298 13.239 12.239 10.454 10.118 9.789 9.467 9.153 8.846 8.546 8.251 7.960 7.672 7.385 7.097 6.807 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 38.665 35.002 31.849 29.110 26.707 24.577 22.674 20.958 19.400 17.975 16.663 15.449 14.319 13.263 12.270 10.480 10.144 9.815 9.493 9.179 8.871 8.569 8.274 7.984 7.698 7.415 7.135 6.857 6.580 6.305 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 38.674 35.013 31.860 29.121 26.718 24.589 22.686 20.971 19.413 17.989 16.679 15.466 14.339 13.286 12.298 10.505 10.170 9.841 9.520 9.205 8.897 8.595 8.299 8.009 7.724 7.444 7.167 6.894 6.624 6.358 6.095 99999.999 99999.999 99999.999 99999.999 99999.999 38.684 35.024 31.871 29.133 26.730 24.601 22.698 20.984 19.427 18.003 16.694 15.483 14.358 13.307 12.323 10.530 10.195 9.867 9.546 9.231 8.923 8.622 8.326 8.036 7.751 7.471 7.197 6.926 6.660 6.399 6.141 5.889 5.643 99999.999 99999.999 99999.999 38.694 35.035 31.883 29.144 26.741 24.613 22.710 20.996 19.440 18.017 16.709 15.499 14.376 13.328 12.346 10.555 10.220 9.893 9.572 9.258 8.950 8.649 8.353 8.063 7.779 7.500 7.226 6.957 6.693 6.433 6.179 5.930 5.687 5.451 99999.999 99999.999 38.704 35.046 31.894 29.156 26.753 24.624 22.722 21.008 19.453 18.031 16.724 15.515 14.393 13.347 12.367 10.579 10.245 9.918 9.598 9.284 8.977 8.676 8.381 8.091 7.807 7.528 7.255 6.987 6.723 6.465 6.213 5.966 5.724 5.489 5.261 5.039 38.713 35.057 31.905 29.167 26.764 24.636 22.734 21.020 19.465 18.045 16.738 15.531 14.410 13.365 12.387 10.602 10.269 9.942 9.623 9.310 9.004 8.703 8.408 8.119 7.835 7.557 7.284 7.016 6.754 6.496 6.244 5.998 5.757 5.523 5.295 5.073 38.806 35.164 32.016 29.278 26.876 24.748 22.848 21.137 19.587 18.173 16.875 15.677 14.567 13.533 12.568 10.811 10.484 10.164 9.850 9.544 9.244 8.949 8.661 8.378 8.100 7.828 7.560 7.297 7.039 6.786 6.537 6.293 6.053 5.817 5.586 5.360 38.895 35.268 32.123 29.386 26.983 24.855 22.956 21.247 19.700 18.290 16.997 15.806 14.703 13.679 12.722 10.985 10.663 10.347 10.039 9.737 9.442 9.153 8.870 8.592 8.320 8.053 7.791 7.533 7.281 7.032 6.789 6.549 6.313 6.081 5.853 5.629 38.981 35.369 32.228 29.491 27.087 24.959 23.059 21.351 19.806 18.399 17.110 15.924 14.827 13.808 12.858 11.137 10.817 10.506 10.201 9.903 9.611 9.326 9.047 8.773 8.505 8.242 7.984 7.732 7.483 7.239 7.000 6.764 6.533 6.305 6.082 5.861 39.064 35.468 32.330 29.593 27.189 25.059 23.159 21.452 19.907 18.502 17.215 16.033 14.940 13.926 12.981 11.272 10.955 10.646 10.343 10.048 9.760 9.477 9.201 8.931 8.666 8.406 8.152 7.902 7.657 7.417 7.181 6.949 6.721 6.497 6.277 6.060 39.145 35.565 32.430 29.693 27.288 25.158 23.257 21.549 20.004 18.600 17.315 16.135 15.045 14.035 13.094 11.394 11.079 10.772 10.472 10.179 9.892 9.612 9.339 9.070 8.808 8.551 8.299 8.052 7.810 7.572 7.339 7.110 6.885 6.664 6.447 6.233 39.225 35.660 32.529 29.792 27.386 25.254 23.352 21.643 20.099 18.694 17.411 16.232 15.144 14.137 13.200 11.506 11.193 10.888 10.589 10.298 10.013 9.735 9.463 9.197 8.936 8.681 8.432 8.187 7.947 7.711 7.480 7.253 7.031 6.812 6.597 6.385 39.304 35.754 32.626 29.889 27.482 25.348 23.445 21.735 20.190 18.786 17.503 16.325 15.239 14.233 13.299 11.611 11.299 10.995 10.698 10.408 10.125 9.848 9.577 9.313 9.054 8.800 8.552 8.309 8.070 7.837 7.607 7.382 7.161 6.944 6.731 6.522 99999.999 35.847 32.723 29.985 27.576 25.441 23.537 21.826 20.280 18.875 17.592 16.414 15.329 14.325 13.392 11.709 11.398 11.095 10.799 10.510 10.228 9.953 9.683 9.420 9.162 8.910 8.663 8.421 8.184 7.951 7.724 7.500 7.280 7.065 6.853 6.645 H2PO2- H2PO2- P-T:All Charge =-1. Radius(Å) = 1.81 Alk. = 0.000 Ref: Shock07 3 1.000 1 1.000 27 -1.000 31 114.560 103.987 94.890 86.986 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 114.560 103.987 94.890 86.986 80.048 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 114.561 103.988 94.891 86.987 80.049 73.899 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 114.563 103.990 94.893 86.989 80.051 73.901 68.400 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 114.566 103.994 94.897 86.993 80.054 73.904 68.403 63.441 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 114.572 103.999 94.902 86.998 80.060 73.909 68.408 63.447 58.934 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 114.580 104.008 94.910 87.006 80.067 73.917 68.416 63.455 58.943 54.804 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 114.592 104.020 94.922 87.017 80.078 73.928 68.428 63.466 58.955 54.818 50.987 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 114.609 104.036 94.937 87.033 80.094 73.943 68.443 63.483 58.972 54.837 51.009 47.422 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 114.631 104.058 94.959 87.053 80.114 73.964 68.464 63.504 58.995 54.863 51.039 47.460 44.055 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 114.659 104.086 94.987 87.080 80.141 73.990 68.491 63.532 59.025 54.895 51.077 47.508 44.122 40.821 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 114.696 104.123 95.022 87.115 80.175 74.024 68.525 63.567 59.062 54.937 51.125 47.567 44.202 40.947 37.585 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 114.725 104.152 95.050 87.142 80.201 74.050 68.551 63.595 59.091 54.968 51.161 47.612 44.262 41.036 37.763 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 114.766 104.192 95.090 87.181 80.239 74.088 68.589 63.633 59.132 55.013 51.212 47.673 44.342 41.152 37.969 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 114.807 104.233 95.129 87.219 80.276 74.125 68.627 63.672 59.172 55.056 51.261 47.732 44.418 41.259 38.143 31.951 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 114.848 104.273 95.168 87.257 80.313 74.162 68.663 63.710 59.212 55.099 51.309 47.789 44.489 41.356 38.297 32.776 31.388 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 114.889 104.313 95.207 87.294 80.350 74.198 68.700 63.747 59.251 55.140 51.355 47.843 44.557 41.447 38.433 33.054 31.888 30.624 29.163 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 114.929 104.353 95.245 87.332 80.387 74.234 68.736 63.784 59.289 55.181 51.400 47.895 44.621 41.531 38.557 33.240 32.145 31.019 29.832 28.537 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 114.969 104.393 95.284 87.369 80.423 74.270 68.772 63.820 59.327 55.222 51.445 47.946 44.682 41.609 38.669 33.386 32.328 31.260 30.171 29.040 27.846 26.568 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 115.009 104.432 95.322 87.406 80.459 74.305 68.808 63.856 59.365 55.261 51.488 47.995 44.740 41.682 38.770 33.510 32.475 31.440 30.400 29.343 28.260 27.136 25.964 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 115.049 104.472 95.360 87.443 80.495 74.341 68.843 63.892 59.402 55.300 51.530 48.042 44.795 41.750 38.863 33.619 32.600 31.587 30.576 29.562 28.537 27.494 26.427 25.331 24.208 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 115.089 104.511 95.398 87.479 80.530 74.376 68.878 63.928 59.438 55.338 51.571 48.088 44.848 41.814 38.947 33.717 32.711 31.714 30.723 29.736 28.747 27.752 26.746 25.726 24.690 23.639 22.579 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 115.129 104.550 95.435 87.516 80.566 74.411 68.913 63.963 59.474 55.376 51.612 48.133 44.899 41.874 39.023 33.807 32.810 31.825 30.850 29.882 28.917 27.953 26.987 26.015 25.036 24.050 23.058 22.064 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 115.168 104.589 95.473 87.552 80.601 74.445 68.947 63.997 59.510 55.413 51.651 48.176 44.947 41.931 39.093 33.891 32.902 31.927 30.963 30.009 29.062 28.120 27.181 26.242 25.302 24.360 23.416 22.473 21.533 20.601 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 115.207 104.627 95.510 87.588 80.636 74.480 68.981 64.032 59.545 55.450 51.690 48.218 44.994 41.985 39.158 33.969 32.987 32.020 31.065 30.123 29.189 28.264 27.344 26.429 25.516 24.606 23.697 22.791 21.890 20.996 20.112 99999.999 99999.999 99999.999 99999.999 99999.999 115.247 104.666 95.547 87.624 80.671 74.514 69.015 64.066 59.580 55.486 51.728 48.259 45.039 42.035 39.217 34.043 33.066 32.106 31.159 30.226 29.304 28.391 27.487 26.589 25.697 24.810 23.927 23.049 22.177 21.313 20.458 19.615 18.786 99999.999 99999.999 99999.999 115.286 104.704 95.584 87.659 80.705 74.548 69.049 64.100 59.614 55.522 51.766 48.299 45.083 42.084 39.272 34.113 33.141 32.186 31.247 30.321 29.408 28.506 27.613 26.729 25.853 24.984 24.121 23.265 22.416 21.574 20.743 19.922 19.115 18.323 99999.999 99999.999 115.325 104.742 95.621 87.695 80.740 74.581 69.082 64.133 59.648 55.557 51.803 48.339 45.126 42.130 39.325 34.180 33.212 32.263 31.329 30.410 29.504 28.610 27.728 26.855 25.991 25.136 24.289 23.450 22.619 21.796 20.983 20.181 19.391 18.616 17.856 17.113 115.364 104.781 95.658 87.730 80.774 74.615 69.115 64.166 59.682 55.592 51.840 48.377 45.167 42.176 39.375 34.243 33.280 32.335 31.406 30.493 29.593 28.707 27.833 26.969 26.116 25.272 24.438 23.612 22.796 21.988 21.191 20.404 19.629 18.867 18.119 17.387 115.745 105.154 96.016 88.074 81.107 74.940 69.435 64.486 60.005 55.922 52.181 48.736 45.546 42.581 39.813 34.775 33.837 32.918 32.019 31.139 30.275 29.429 28.598 27.782 26.981 26.194 25.419 24.657 23.908 23.170 22.445 21.730 21.027 20.334 19.653 18.982 116.116 105.515 96.363 88.406 81.427 75.250 69.739 64.786 60.305 56.226 52.491 49.055 45.878 42.929 40.181 35.194 34.268 33.363 32.478 31.613 30.767 29.938 29.126 28.330 27.549 26.784 26.033 25.295 24.571 23.859 23.160 22.472 21.796 21.131 20.477 19.834 116.479 105.867 96.699 88.728 81.736 75.549 70.030 65.072 60.589 56.510 52.778 49.348 46.179 43.240 40.504 35.550 34.632 33.735 32.859 32.003 31.166 30.348 29.547 28.762 27.994 27.240 26.502 25.778 25.067 24.370 23.685 23.013 22.352 21.703 21.065 20.437 116.835 106.212 97.028 89.041 82.036 75.838 70.311 65.347 60.860 56.779 53.049 49.621 46.457 43.525 40.797 35.865 34.952 34.061 33.191 32.341 31.511 30.699 29.905 29.127 28.367 27.622 26.891 26.176 25.474 24.786 24.111 23.448 22.797 22.158 21.530 20.912 117.187 106.551 97.349 89.347 82.329 76.119 70.584 65.613 61.120 57.037 53.306 49.879 46.718 43.790 41.068 36.151 35.241 34.354 33.488 32.643 31.817 31.010 30.220 29.448 28.693 27.953 27.229 26.519 25.824 25.142 24.473 23.817 23.173 22.540 21.919 21.309 117.534 106.884 97.665 89.648 82.615 76.395 70.849 65.871 61.373 57.286 53.552 50.125 46.965 44.039 41.321 36.414 35.508 34.623 33.760 32.918 32.095 31.291 30.505 29.737 28.985 28.250 27.529 26.824 26.133 25.455 24.791 24.140 23.500 22.873 22.257 21.652 117.879 107.214 97.977 89.943 82.897 76.664 71.109 66.123 61.618 57.526 53.790 50.361 47.201 44.276 41.560 36.661 35.756 34.873 34.012 33.172 32.352 31.550 30.767 30.001 29.252 28.520 27.802 27.100 26.412 25.738 25.077 24.429 23.793 23.169 22.557 21.955 99999.999 107.540 98.284 90.234 83.173 76.929 71.364 66.369 61.858 57.761 54.020 50.589 47.427 44.503 41.788 36.893 35.989 35.108 34.249 33.410 32.591 31.792 31.010 30.246 29.500 28.769 28.054 27.354 26.668 25.996 25.338 24.692 24.059 23.438 22.828 22.229 HPO3-2 HPO3-2 P-T:All Charge =-2. Radius(Å) = 3.00 Alk. = 0.000 Ref: Shock07 4 -0.250 1 1.000 27 0.250 6 -0.250 4 17.065 15.476 14.120 12.949 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.065 15.476 14.120 12.949 11.927 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.065 15.476 14.120 12.949 11.927 11.027 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.065 15.475 14.120 12.949 11.927 11.027 10.229 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.065 15.475 14.119 12.949 11.927 11.027 10.228 9.515 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.064 15.475 14.119 12.949 11.927 11.027 10.228 9.515 8.874 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.064 15.474 14.119 12.948 11.927 11.027 10.228 9.514 8.874 8.296 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.063 15.474 14.118 12.948 11.926 11.026 10.227 9.514 8.873 8.296 7.775 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.062 15.473 14.118 12.947 11.925 11.026 10.227 9.513 8.872 8.294 7.773 7.305 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.060 15.472 14.117 12.946 11.925 11.025 10.226 9.512 8.871 8.293 7.771 7.302 6.885 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.058 15.470 14.115 12.945 11.924 11.024 10.225 9.511 8.869 8.291 7.769 7.298 6.878 6.520 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.055 15.468 14.114 12.944 11.922 11.022 10.223 9.509 8.868 8.289 7.766 7.294 6.870 6.503 6.239 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.053 15.467 14.113 12.943 11.921 11.021 10.222 9.508 8.866 8.287 7.764 7.290 6.865 6.492 6.196 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.051 15.465 14.111 12.941 11.920 11.020 10.221 9.506 8.864 8.285 7.761 7.286 6.859 6.480 6.161 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.048 15.463 14.109 12.940 11.919 11.019 10.219 9.505 8.863 8.283 7.758 7.282 6.853 6.469 6.138 6.287 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.045 15.461 14.108 12.938 11.917 11.017 10.218 9.503 8.861 8.281 7.755 7.279 6.848 6.461 6.121 5.787 5.915 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.042 15.459 14.106 12.937 11.916 11.016 10.217 9.502 8.859 8.279 7.753 7.275 6.843 6.453 6.108 5.656 5.646 5.703 5.850 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.040 15.457 14.105 12.936 11.915 11.015 10.215 9.501 8.858 8.277 7.750 7.272 6.839 6.447 6.097 5.588 5.534 5.512 5.534 5.608 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.037 15.456 14.103 12.935 11.914 11.014 10.214 9.499 8.856 8.275 7.748 7.269 6.834 6.441 6.088 5.544 5.470 5.415 5.385 5.386 5.420 5.485 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.035 15.454 14.102 12.933 11.912 11.012 10.213 9.498 8.855 8.273 7.746 7.267 6.831 6.435 6.079 5.511 5.426 5.354 5.298 5.262 5.248 5.259 5.291 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.032 15.452 14.101 12.932 11.911 11.011 10.212 9.497 8.853 8.272 7.744 7.264 6.827 6.431 6.072 5.487 5.393 5.310 5.240 5.183 5.142 5.119 5.114 5.125 5.148 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.030 15.451 14.099 12.931 11.910 11.010 10.211 9.495 8.852 8.270 7.742 7.261 6.824 6.426 6.066 5.466 5.368 5.278 5.197 5.128 5.070 5.026 4.995 4.979 4.975 4.981 4.995 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.027 15.449 14.098 12.930 11.909 11.009 10.210 9.494 8.851 8.268 7.740 7.259 6.821 6.422 6.059 5.450 5.347 5.252 5.164 5.086 5.017 4.959 4.912 4.876 4.852 4.837 4.831 4.831 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.025 15.447 14.097 12.929 11.908 11.008 10.209 9.493 8.849 8.267 7.738 7.257 6.818 6.418 6.054 5.435 5.329 5.230 5.138 5.054 4.977 4.909 4.850 4.801 4.761 4.730 4.708 4.692 4.682 4.676 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.023 15.446 14.096 12.928 11.907 11.007 10.208 9.492 8.848 8.266 7.736 7.255 6.815 6.414 6.049 5.423 5.314 5.212 5.116 5.027 4.945 4.870 4.803 4.744 4.693 4.650 4.614 4.585 4.562 4.544 4.530 99999.999 99999.999 99999.999 99999.999 99999.999 17.020 15.444 14.094 12.927 11.906 11.006 10.207 9.491 8.847 8.264 7.735 7.252 6.812 6.410 6.044 5.412 5.301 5.197 5.098 5.005 4.918 4.838 4.765 4.698 4.639 4.586 4.541 4.501 4.468 4.440 4.416 4.395 4.377 99999.999 99999.999 99999.999 17.018 15.443 14.093 12.926 11.905 11.006 10.206 9.490 8.846 8.263 7.733 7.250 6.810 6.407 6.039 5.402 5.290 5.183 5.082 4.986 4.896 4.812 4.734 4.661 4.596 4.536 4.482 4.435 4.392 4.355 4.323 4.294 4.268 4.244 99999.999 99999.999 17.016 15.441 14.092 12.925 11.905 11.005 10.205 9.489 8.845 8.262 7.732 7.249 6.807 6.404 6.035 5.393 5.280 5.172 5.068 4.970 4.877 4.790 4.708 4.631 4.560 4.494 4.435 4.380 4.331 4.286 4.246 4.210 4.177 4.147 4.119 4.094 17.014 15.440 14.091 12.924 11.904 11.004 10.204 9.488 8.844 8.260 7.730 7.247 6.805 6.400 6.030 5.385 5.271 5.161 5.056 4.956 4.861 4.770 4.685 4.605 4.530 4.460 4.395 4.335 4.280 4.230 4.183 4.141 4.102 4.066 4.032 4.001 16.994 15.428 14.082 12.916 11.897 10.997 10.197 9.481 8.835 8.251 7.718 7.232 6.787 6.377 6.000 5.332 5.211 5.094 4.980 4.870 4.764 4.661 4.562 4.466 4.373 4.284 4.197 4.114 4.034 3.956 3.881 3.809 3.740 3.673 3.608 3.546 16.977 15.418 14.075 12.911 11.892 10.993 10.193 9.476 8.830 8.244 7.710 7.222 6.775 6.362 5.982 5.303 5.179 5.059 4.942 4.828 4.718 4.611 4.507 4.406 4.308 4.212 4.120 4.030 3.942 3.857 3.774 3.693 3.615 3.539 3.465 3.392 16.962 15.410 14.071 12.908 11.890 10.990 10.190 9.473 8.826 8.239 7.705 7.216 6.766 6.352 5.969 5.284 5.159 5.037 4.918 4.803 4.690 4.581 4.475 4.371 4.271 4.172 4.077 3.983 3.893 3.804 3.718 3.633 3.551 3.471 3.393 3.316 16.948 15.404 14.067 12.906 11.888 10.989 10.189 9.471 8.824 8.237 7.701 7.211 6.761 6.345 5.960 5.271 5.145 5.022 4.902 4.785 4.672 4.561 4.454 4.349 4.246 4.146 4.049 3.954 3.862 3.771 3.683 3.597 3.512 3.430 3.350 3.271 16.937 15.399 14.065 12.905 11.888 10.989 10.189 9.471 8.823 8.235 7.699 7.209 6.757 6.340 5.954 5.262 5.135 5.011 4.890 4.773 4.659 4.547 4.439 4.333 4.229 4.129 4.030 3.934 3.840 3.749 3.659 3.572 3.486 3.403 3.321 3.241 16.926 15.396 14.065 12.906 11.889 10.990 10.190 9.471 8.823 8.235 7.699 7.207 6.755 6.337 5.950 5.255 5.128 5.003 4.882 4.764 4.649 4.537 4.428 4.321 4.217 4.116 4.017 3.920 3.825 3.733 3.642 3.554 3.468 3.383 3.300 3.220 16.916 15.393 14.065 12.907 11.891 10.992 10.191 9.473 8.825 8.236 7.699 7.207 6.754 6.335 5.947 5.251 5.123 4.998 4.876 4.758 4.642 4.530 4.420 4.313 4.208 4.106 4.006 3.909 3.814 3.721 3.630 3.541 3.454 3.369 3.286 3.204 99999.999 15.391 14.066 12.909 11.894 10.995 10.194 9.475 8.827 8.237 7.700 7.207 6.754 6.335 5.946 5.248 5.119 4.994 4.872 4.753 4.637 4.524 4.414 4.307 4.202 4.099 3.999 3.901 3.806 3.712 3.621 3.531 3.444 3.358 3.274 3.192 HPO3-2 HPO3-2 P-T:All Charge =-2. Radius(Å) = 3.00 Alk. = 0.000 Ref: Shock07 2 1.000 27 -0.500 31 55.090 50.055 45.730 41.978 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 55.090 50.055 45.730 41.978 38.690 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 55.090 50.055 45.730 41.978 38.690 35.782 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 55.091 50.056 45.731 41.978 38.690 35.782 33.189 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 55.092 50.057 45.732 41.979 38.691 35.783 33.190 30.859 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 55.094 50.058 45.733 41.981 38.693 35.785 33.191 30.861 28.751 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 55.096 50.061 45.736 41.983 38.695 35.787 33.193 30.863 28.754 26.832 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 55.100 50.065 45.739 41.987 38.698 35.790 33.197 30.866 28.757 26.836 25.074 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 55.105 50.070 45.744 41.991 38.703 35.795 33.201 30.870 28.761 26.840 25.079 23.453 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 55.111 50.076 45.750 41.998 38.709 35.800 33.207 30.876 28.767 26.846 25.086 23.461 21.948 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 55.120 50.085 45.759 42.006 38.717 35.808 33.214 30.883 28.775 26.854 25.094 23.470 21.960 20.541 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 55.131 50.096 45.770 42.016 38.727 35.818 33.224 30.893 28.784 26.864 25.105 23.483 21.976 20.562 19.206 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 55.140 50.105 45.778 42.024 38.735 35.826 33.231 30.900 28.792 26.872 25.114 23.492 21.987 20.578 19.231 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 55.152 50.117 45.790 42.036 38.746 35.836 33.242 30.911 28.803 26.883 25.125 23.506 22.003 20.599 19.263 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 55.165 50.130 45.802 42.047 38.757 35.847 33.253 30.922 28.813 26.894 25.137 23.518 22.018 20.618 19.292 16.956 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 55.177 50.142 45.814 42.059 38.768 35.858 33.263 30.932 28.824 26.905 25.148 23.531 22.033 20.636 19.318 16.992 16.541 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 55.190 50.155 45.826 42.070 38.779 35.869 33.274 30.942 28.834 26.915 25.159 23.543 22.047 20.654 19.342 17.017 16.574 16.135 15.691 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 55.202 50.167 45.838 42.082 38.790 35.879 33.284 30.953 28.844 26.926 25.170 23.555 22.060 20.670 19.364 17.040 16.599 16.167 15.739 15.312 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 55.214 50.179 45.850 42.093 38.801 35.890 33.294 30.963 28.854 26.936 25.181 23.566 22.073 20.685 19.384 17.059 16.622 16.192 15.770 15.353 14.940 14.526 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 55.227 50.192 45.862 42.105 38.812 35.900 33.305 30.973 28.865 26.946 25.192 23.578 22.086 20.700 19.403 17.078 16.642 16.214 15.795 15.383 14.977 14.576 14.177 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 55.239 50.204 45.874 42.116 38.823 35.911 33.315 30.983 28.875 26.957 25.202 23.589 22.098 20.714 19.420 17.095 16.660 16.234 15.817 15.408 15.006 14.611 14.220 13.834 13.452 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 55.252 50.216 45.885 42.127 38.834 35.921 33.325 30.993 28.884 26.967 25.212 23.599 22.110 20.727 19.437 17.111 16.677 16.253 15.837 15.430 15.031 14.639 14.253 13.873 13.498 13.129 12.765 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 55.264 50.229 45.897 42.139 38.845 35.932 33.335 31.003 28.894 26.976 25.222 23.610 22.121 20.739 19.452 17.126 16.693 16.270 15.856 15.450 15.053 14.663 14.280 13.904 13.534 13.170 12.811 12.459 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 55.277 50.241 45.909 42.150 38.855 35.942 33.345 31.013 28.904 26.986 25.232 23.620 22.132 20.751 19.465 17.141 16.708 16.286 15.873 15.469 15.073 14.685 14.304 13.930 13.563 13.203 12.848 12.500 12.159 11.824 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 55.289 50.253 45.921 42.161 38.866 35.953 33.355 31.023 28.914 26.996 25.242 23.631 22.143 20.763 19.478 17.155 16.723 16.302 15.889 15.486 15.091 14.705 14.325 13.954 13.589 13.231 12.879 12.534 12.195 11.863 11.538 99999.999 99999.999 99999.999 99999.999 99999.999 55.302 50.265 45.932 42.172 38.877 35.963 33.365 31.032 28.923 27.006 25.252 23.641 22.153 20.774 19.491 17.168 16.737 16.316 15.905 15.502 15.109 14.723 14.345 13.975 13.612 13.255 12.906 12.563 12.227 11.897 11.574 11.257 10.948 99999.999 99999.999 99999.999 55.314 50.277 45.944 42.183 38.887 35.973 33.375 31.042 28.933 27.015 25.262 23.650 22.163 20.785 19.502 17.181 16.751 16.330 15.920 15.518 15.125 14.740 14.364 13.995 13.633 13.278 12.930 12.589 12.254 11.926 11.604 11.289 10.982 10.680 99999.999 99999.999 55.326 50.290 45.956 42.194 38.898 35.983 33.385 31.052 28.943 27.025 25.271 23.660 22.173 20.795 19.513 17.194 16.764 16.344 15.934 15.533 15.141 14.757 14.381 14.013 13.652 13.299 12.952 12.612 12.279 11.952 11.632 11.318 11.011 10.711 10.417 10.130 55.339 50.302 45.967 42.205 38.909 35.993 33.395 31.061 28.952 27.034 25.281 23.670 22.183 20.806 19.524 17.206 16.776 16.357 15.947 15.547 15.155 14.772 14.397 14.030 13.670 13.318 12.972 12.633 12.301 11.975 11.656 11.344 11.037 10.738 10.444 10.158 55.463 50.422 46.082 42.314 39.013 36.093 33.491 31.155 29.044 27.125 25.372 23.762 22.276 20.901 19.623 17.314 16.887 16.471 16.065 15.668 15.280 14.901 14.531 14.168 13.814 13.467 13.127 12.794 12.468 12.148 11.835 11.528 11.227 10.931 10.641 10.357 55.587 50.541 46.195 42.421 39.114 36.190 33.584 31.245 29.132 27.212 25.457 23.847 22.362 20.988 19.711 17.407 16.981 16.566 16.162 15.766 15.380 15.003 14.635 14.275 13.923 13.578 13.241 12.910 12.587 12.270 11.960 11.655 11.357 11.064 10.777 10.495 55.710 50.659 46.306 42.526 39.214 36.285 33.675 31.333 29.217 27.295 25.539 23.928 22.443 21.068 19.792 17.491 17.066 16.651 16.247 15.853 15.468 15.092 14.725 14.366 14.015 13.671 13.335 13.007 12.685 12.369 12.060 11.758 11.461 11.170 10.884 10.604 55.834 50.776 46.416 42.630 39.312 36.378 33.764 31.419 29.300 27.375 25.618 24.005 22.519 21.145 19.868 17.568 17.143 16.729 16.326 15.932 15.547 15.172 14.805 14.447 14.097 13.754 13.419 13.091 12.770 12.456 12.148 11.846 11.550 11.260 10.976 10.697 55.957 50.892 46.525 42.732 39.408 36.470 33.852 31.503 29.381 27.454 25.694 24.080 22.593 21.218 19.941 17.640 17.216 16.802 16.399 16.005 15.621 15.246 14.879 14.522 14.172 13.830 13.495 13.168 12.847 12.533 12.226 11.925 11.630 11.341 11.057 10.779 56.081 51.008 46.633 42.834 39.504 36.561 33.938 31.585 29.460 27.531 25.769 24.153 22.665 21.288 20.011 17.709 17.285 16.871 16.468 16.074 15.690 15.315 14.949 14.591 14.242 13.900 13.565 13.238 12.918 12.605 12.298 11.997 11.702 11.414 11.130 10.853 56.204 51.123 46.740 42.934 39.599 36.650 34.023 31.667 29.539 27.606 25.842 24.225 22.735 21.357 20.078 17.776 17.351 16.937 16.534 16.140 15.756 15.381 15.015 14.657 14.308 13.966 13.632 13.305 12.985 12.671 12.365 12.064 11.770 11.481 11.198 10.921 99999.999 51.237 46.847 43.034 39.692 36.739 34.108 31.747 29.616 27.680 25.914 24.294 22.803 21.423 20.144 17.840 17.415 17.001 16.597 16.203 15.819 15.444 15.078 14.720 14.370 14.029 13.694 13.368 13.048 12.734 12.428 12.127 11.833 11.545 11.262 10.984 H3PO3,aq H3PO3 P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 4 1.750 1 0.250 6 1.000 27 -0.250 4 9.152 7.559 6.104 4.780 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.152 7.559 6.104 4.780 3.565 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.153 7.559 6.105 4.780 3.565 2.440 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.153 7.560 6.105 4.781 3.566 2.441 1.385 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.154 7.561 6.106 4.782 3.567 2.442 1.387 0.384 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.156 7.562 6.108 4.784 3.569 2.444 1.389 0.387 -0.578 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.158 7.565 6.110 4.786 3.572 2.447 1.393 0.392 -0.572 -1.518 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.161 7.568 6.114 4.790 3.576 2.452 1.398 0.398 -0.564 -1.508 -2.457 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.165 7.572 6.118 4.795 3.582 2.458 1.406 0.407 -0.553 -1.494 -2.438 -3.420 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.171 7.578 6.125 4.802 3.589 2.467 1.415 0.419 -0.539 -1.475 -2.413 -3.383 -4.440 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.179 7.586 6.133 4.810 3.599 2.478 1.428 0.434 -0.520 -1.451 -2.381 -3.337 -4.366 -5.569 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.188 7.596 6.143 4.821 3.611 2.491 1.444 0.453 -0.497 -1.422 -2.341 -3.281 -4.279 -5.414 -6.978 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.195 7.604 6.151 4.830 3.620 2.502 1.457 0.468 -0.479 -1.399 -2.312 -3.239 -4.216 -5.309 -6.729 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.206 7.614 6.162 4.842 3.634 2.517 1.474 0.488 -0.454 -1.368 -2.271 -3.182 -4.132 -5.173 -6.459 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.216 7.625 6.174 4.854 3.647 2.532 1.491 0.508 -0.430 -1.338 -2.232 -3.129 -4.055 -5.053 -6.241 -9.845 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.226 7.636 6.185 4.866 3.660 2.546 1.508 0.528 -0.407 -1.309 -2.195 -3.079 -3.984 -4.944 -6.054 -8.353 -9.425 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.236 7.646 6.196 4.878 3.673 2.561 1.524 0.547 -0.384 -1.281 -2.159 -3.032 -3.917 -4.846 -5.891 -7.900 -8.561 -9.431 -10.656 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.246 7.657 6.207 4.890 3.686 2.575 1.540 0.566 -0.361 -1.254 -2.125 -2.987 -3.856 -4.756 -5.747 -7.622 -8.153 -8.774 -9.535 -10.500 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.256 7.667 6.218 4.901 3.698 2.589 1.556 0.584 -0.340 -1.228 -2.092 -2.944 -3.798 -4.674 -5.619 -7.416 -7.881 -8.398 -8.986 -9.675 -10.495 -11.467 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.265 7.677 6.228 4.913 3.710 2.602 1.571 0.602 -0.319 -1.203 -2.061 -2.904 -3.744 -4.599 -5.504 -7.249 -7.675 -8.133 -8.635 -9.195 -9.830 -10.556 -11.382 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.275 7.687 6.239 4.924 3.723 2.616 1.587 0.620 -0.298 -1.178 -2.030 -2.866 -3.694 -4.530 -5.402 -7.108 -7.506 -7.926 -8.377 -8.864 -9.399 -9.991 -10.648 -11.374 -12.163 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.284 7.697 6.249 4.935 3.735 2.629 1.602 0.637 -0.278 -1.154 -2.001 -2.829 -3.647 -4.467 -5.311 -6.985 -7.362 -7.755 -8.171 -8.612 -9.086 -9.598 -10.154 -10.757 -11.410 -12.105 -12.835 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.294 7.707 6.260 4.946 3.747 2.642 1.616 0.654 -0.258 -1.131 -1.973 -2.794 -3.603 -4.409 -5.230 -6.875 -7.235 -7.609 -7.999 -8.408 -8.840 -9.299 -9.790 -10.314 -10.875 -11.469 -12.094 -12.742 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.303 7.717 6.270 4.957 3.758 2.655 1.631 0.670 -0.239 -1.108 -1.946 -2.761 -3.561 -4.355 -5.157 -6.775 -7.123 -7.480 -7.850 -8.235 -8.637 -9.060 -9.505 -9.975 -10.472 -10.996 -11.544 -12.113 -12.697 -13.288 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.312 7.727 6.280 4.968 3.770 2.668 1.645 0.687 -0.220 -1.086 -1.919 -2.729 -3.521 -4.305 -5.091 -6.684 -7.020 -7.365 -7.719 -8.085 -8.465 -8.860 -9.272 -9.703 -10.155 -10.626 -11.118 -11.627 -12.150 -12.682 -13.218 99999.999 99999.999 99999.999 99999.999 99999.999 9.321 7.736 6.290 4.978 3.781 2.681 1.659 0.703 -0.201 -1.064 -1.893 -2.698 -3.484 -4.259 -5.032 -6.600 -6.927 -7.260 -7.602 -7.952 -8.314 -8.687 -9.074 -9.476 -9.894 -10.327 -10.776 -11.240 -11.716 -12.200 -12.690 -13.180 -13.667 99999.999 99999.999 99999.999 9.330 7.746 6.300 4.989 3.793 2.693 1.673 0.719 -0.183 -1.043 -1.869 -2.668 -3.449 -4.216 -4.979 -6.522 -6.840 -7.164 -7.495 -7.833 -8.179 -8.536 -8.903 -9.282 -9.673 -10.077 -10.493 -10.922 -11.360 -11.807 -12.259 -12.713 -13.165 -13.612 99999.999 99999.999 9.338 7.755 6.310 4.999 3.804 2.705 1.687 0.734 -0.165 -1.022 -1.844 -2.640 -3.414 -4.175 -4.929 -6.448 -6.760 -7.076 -7.397 -7.724 -8.058 -8.400 -8.751 -9.112 -9.482 -9.863 -10.253 -10.654 -11.063 -11.479 -11.900 -12.324 -12.747 -13.167 -13.581 -13.986 9.347 7.764 6.320 5.010 3.815 2.718 1.700 0.749 -0.148 -1.002 -1.821 -2.612 -3.382 -4.136 -4.882 -6.379 -6.684 -6.993 -7.306 -7.624 -7.948 -8.278 -8.615 -8.960 -9.314 -9.675 -10.045 -10.423 -10.808 -11.199 -11.595 -11.993 -12.392 -12.789 -13.182 -13.567 9.427 7.853 6.414 5.109 3.921 2.832 1.826 0.890 0.011 -0.819 -1.610 -2.368 -3.099 -3.807 -4.497 -5.841 -6.107 -6.372 -6.637 -6.902 -7.168 -7.434 -7.701 -7.970 -8.239 -8.510 -8.782 -9.055 -9.330 -9.606 -9.883 -10.161 -10.439 -10.717 -10.995 -11.273 9.499 7.935 6.501 5.201 4.018 2.936 1.939 1.014 0.149 -0.665 -1.435 -2.170 -2.873 -3.550 -4.204 -5.461 -5.705 -5.948 -6.190 -6.430 -6.669 -6.907 -7.144 -7.381 -7.617 -7.852 -8.087 -8.322 -8.557 -8.792 -9.026 -9.260 -9.493 -9.727 -9.960 -10.192 9.563 8.011 6.582 5.286 4.108 3.032 2.042 1.125 0.271 -0.529 -1.284 -2.001 -2.684 -3.338 -3.967 -5.163 -5.394 -5.623 -5.849 -6.074 -6.297 -6.518 -6.737 -6.955 -7.172 -7.387 -7.602 -7.815 -8.028 -8.239 -8.450 -8.660 -8.870 -9.078 -9.286 -9.493 9.622 8.082 6.659 5.367 4.193 3.121 2.136 1.227 0.382 -0.408 -1.151 -1.854 -2.521 -3.157 -3.767 -4.918 -5.140 -5.358 -5.574 -5.787 -5.999 -6.208 -6.415 -6.621 -6.824 -7.027 -7.227 -7.426 -7.624 -7.821 -8.017 -8.211 -8.405 -8.597 -8.789 -8.980 9.678 8.150 6.731 5.443 4.272 3.205 2.225 1.321 0.483 -0.299 -1.032 -1.723 -2.377 -2.999 -3.593 -4.710 -4.924 -5.135 -5.342 -5.548 -5.750 -5.951 -6.149 -6.345 -6.540 -6.732 -6.923 -7.112 -7.299 -7.486 -7.670 -7.854 -8.036 -8.217 -8.397 -8.577 9.730 8.214 6.801 5.515 4.348 3.284 2.309 1.410 0.577 -0.198 -0.923 -1.605 -2.249 -2.859 -3.441 -4.529 -4.737 -4.941 -5.143 -5.342 -5.538 -5.731 -5.923 -6.112 -6.299 -6.484 -6.667 -6.848 -7.028 -7.206 -7.383 -7.558 -7.732 -7.905 -8.076 -8.247 9.780 8.277 6.867 5.585 4.421 3.359 2.388 1.493 0.665 -0.104 -0.823 -1.497 -2.132 -2.733 -3.304 -4.370 -4.572 -4.771 -4.968 -5.161 -5.352 -5.540 -5.726 -5.909 -6.090 -6.270 -6.447 -6.622 -6.796 -6.967 -7.138 -7.307 -7.474 -7.640 -7.805 -7.969 99999.999 8.338 6.932 5.652 4.490 3.432 2.463 1.572 0.748 -0.016 -0.729 -1.397 -2.025 -2.618 -3.180 -4.226 -4.425 -4.620 -4.812 -5.001 -5.187 -5.371 -5.552 -5.731 -5.907 -6.082 -6.254 -6.425 -6.593 -6.760 -6.925 -7.089 -7.252 -7.413 -7.572 -7.731 H3PO3,aq H3PO3 P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 3 2.000 1 1.000 27 -0.750 31 48.085 42.863 38.263 34.193 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 48.085 42.863 38.263 34.193 30.557 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 48.086 42.864 38.264 34.193 30.558 27.278 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 48.087 42.865 38.266 34.195 30.559 27.280 24.291 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 48.090 42.868 38.269 34.198 30.562 27.282 24.295 21.544 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 48.095 42.873 38.273 34.202 30.566 27.287 24.299 21.550 18.991 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 48.101 42.879 38.279 34.209 30.573 27.294 24.307 21.558 19.001 16.590 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 48.111 42.888 38.289 34.218 30.582 27.304 24.317 21.570 19.014 16.607 14.300 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 48.124 42.901 38.301 34.231 30.595 27.317 24.332 21.586 19.032 16.629 14.328 12.074 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 48.141 42.919 38.318 34.248 30.613 27.336 24.351 21.607 19.057 16.658 14.365 12.125 9.858 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 48.164 42.941 38.341 34.270 30.635 27.359 24.376 21.635 19.088 16.695 14.412 12.189 9.956 7.571 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 48.193 42.970 38.369 34.298 30.664 27.389 24.408 21.670 19.128 16.742 14.470 12.268 10.073 7.775 4.977 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 48.216 42.992 38.391 34.320 30.687 27.412 24.433 21.696 19.158 16.777 14.514 12.326 10.157 7.914 5.313 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 48.248 43.024 38.423 34.352 30.718 27.445 24.468 21.734 19.200 16.827 14.575 12.406 10.270 8.091 5.667 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 48.280 43.056 38.454 34.383 30.750 27.478 24.502 21.772 19.242 16.875 14.633 12.481 10.375 8.249 5.951 -0.592 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 48.312 43.088 38.485 34.414 30.781 27.510 24.536 21.808 19.283 16.921 14.690 12.553 10.472 8.392 6.191 1.601 -0.170 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 48.344 43.119 38.516 34.444 30.812 27.542 24.570 21.844 19.323 16.967 14.744 12.621 10.563 8.522 6.401 2.259 1.090 -0.371 -2.307 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 48.375 43.150 38.547 34.475 30.843 27.573 24.603 21.880 19.362 17.011 14.796 12.686 10.648 8.641 6.586 2.655 1.677 0.576 -0.716 -2.278 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 48.407 43.181 38.577 34.505 30.873 27.604 24.635 21.915 19.400 17.055 14.847 12.748 10.728 8.751 6.752 2.945 2.062 1.113 0.067 -1.111 -2.462 -4.003 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 48.438 43.212 38.607 34.535 30.903 27.635 24.667 21.949 19.438 17.097 14.896 12.807 10.803 8.852 6.900 3.177 2.352 1.486 0.565 -0.432 -1.527 -2.738 -4.074 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 48.469 43.242 38.637 34.564 30.933 27.665 24.699 21.983 19.475 17.138 14.944 12.864 10.874 8.945 7.034 3.372 2.587 1.775 0.928 0.033 -0.921 -1.948 -3.057 -4.250 -5.518 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 48.500 43.273 38.667 34.594 30.962 27.696 24.731 22.016 19.511 17.179 14.990 12.919 10.942 9.032 7.154 3.543 2.786 2.012 1.215 0.386 -0.482 -1.397 -2.367 -3.397 -4.484 -5.622 -6.796 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 48.531 43.303 38.697 34.623 30.992 27.725 24.762 22.049 19.547 17.218 15.035 12.972 11.005 9.112 7.263 3.694 2.960 2.215 1.453 0.670 -0.140 -0.982 -1.861 -2.782 -3.745 -4.749 -5.787 -6.849 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 48.561 43.333 38.726 34.652 31.021 27.755 24.792 22.082 19.582 17.257 15.079 13.023 11.066 9.187 7.361 3.831 3.116 2.392 1.658 0.909 0.141 -0.649 -1.466 -2.312 -3.189 -4.096 -5.032 -5.990 -6.963 -7.940 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 48.591 43.363 38.755 34.681 31.050 27.784 24.823 22.114 19.616 17.295 15.122 13.072 11.124 9.257 7.450 3.957 3.256 2.551 1.838 1.115 0.379 -0.373 -1.143 -1.935 -2.749 -3.587 -4.446 -5.325 -6.217 -7.117 -8.017 99999.999 99999.999 99999.999 99999.999 99999.999 48.622 43.393 38.784 34.710 31.078 27.813 24.853 22.146 19.650 17.332 15.163 13.119 11.179 9.323 7.532 4.073 3.385 2.695 2.000 1.298 0.587 -0.135 -0.871 -1.622 -2.390 -3.174 -3.976 -4.793 -5.622 -6.458 -7.297 -8.134 -8.961 99999.999 99999.999 99999.999 48.652 43.422 38.813 34.738 31.107 27.842 24.883 22.177 19.684 17.369 15.204 13.165 11.232 9.386 7.607 4.181 3.504 2.827 2.146 1.462 0.771 0.073 -0.636 -1.355 -2.086 -2.830 -3.587 -4.356 -5.134 -5.920 -6.708 -7.496 -8.278 -9.050 99999.999 99999.999 48.682 43.452 38.842 34.767 31.135 27.871 24.912 22.208 19.717 17.405 15.244 13.210 11.283 9.445 7.678 4.283 3.615 2.949 2.281 1.611 0.937 0.258 -0.428 -1.121 -1.824 -2.536 -3.257 -3.988 -4.726 -5.470 -6.217 -6.964 -7.707 -8.443 -9.167 -9.877 48.711 43.481 38.871 34.795 31.163 27.899 24.941 22.239 19.750 17.441 15.283 13.254 11.333 9.502 7.744 4.379 3.719 3.062 2.405 1.748 1.088 0.426 -0.242 -0.914 -1.594 -2.279 -2.972 -3.672 -4.377 -5.087 -5.799 -6.511 -7.221 -7.926 -8.622 -9.306 49.002 43.767 39.149 35.068 31.434 28.172 25.220 22.528 20.055 17.769 15.640 13.647 11.771 9.995 8.304 5.131 4.523 3.922 3.328 2.739 2.157 1.579 1.005 0.435 -0.131 -0.694 -1.254 -1.812 -2.367 -2.919 -3.469 -4.016 -4.560 -5.101 -5.639 -6.172 49.280 44.040 39.415 35.328 31.690 28.428 25.478 22.793 20.331 18.060 15.951 13.982 12.135 10.393 8.744 5.676 5.094 4.520 3.956 3.399 2.850 2.308 1.772 1.243 0.720 0.202 -0.311 -0.818 -1.321 -1.819 -2.312 -2.801 -3.287 -3.767 -4.244 -4.717 49.548 44.304 39.671 35.577 31.935 28.670 25.722 23.040 20.585 18.324 16.229 14.278 12.451 10.734 9.113 6.114 5.548 4.991 4.445 3.907 3.377 2.856 2.342 1.836 1.337 0.844 0.357 -0.123 -0.598 -1.067 -1.531 -1.990 -2.444 -2.893 -3.338 -3.778 49.809 44.561 39.919 35.817 32.170 28.902 25.953 23.273 20.823 18.568 16.483 14.545 12.734 11.035 9.434 6.484 5.929 5.385 4.850 4.325 3.809 3.302 2.802 2.311 1.827 1.351 0.881 0.417 -0.040 -0.491 -0.936 -1.376 -1.810 -2.240 -2.664 -3.084 50.065 44.810 40.160 36.050 32.397 29.126 26.175 23.495 21.047 18.798 16.720 14.791 12.991 11.306 9.721 6.808 6.261 5.725 5.200 4.684 4.178 3.680 3.191 2.711 2.238 1.772 1.314 0.863 0.418 -0.020 -0.453 -0.880 -1.301 -1.716 -2.127 -2.532 50.316 45.055 40.395 36.277 32.618 29.342 26.388 23.708 21.261 19.015 16.942 15.020 13.229 11.554 9.981 7.097 6.556 6.027 5.509 5.000 4.501 4.011 3.530 3.057 2.592 2.135 1.686 1.243 0.807 0.378 -0.045 -0.462 -0.873 -1.279 -1.679 -2.075 50.565 45.296 40.625 36.499 32.833 29.552 26.595 23.913 21.466 19.222 17.152 15.235 13.451 11.784 10.221 7.359 6.824 6.300 5.786 5.283 4.790 4.306 3.830 3.364 2.906 2.455 2.012 1.576 1.147 0.725 0.309 -0.101 -0.505 -0.903 -1.296 -1.684 99999.999 45.534 40.851 36.715 33.042 29.756 26.796 24.112 21.664 19.420 17.353 15.439 13.660 12.000 10.444 7.600 7.069 6.549 6.040 5.541 5.052 4.572 4.102 3.640 3.187 2.741 2.304 1.873 1.450 1.033 0.622 0.218 -0.180 -0.573 -0.960 -1.342 H2PO3- H2PO3- P-T:All Charge =-1. Radius(Å) = 1.81 Alk. = 0.000 Ref: Shock07 4 0.750 1 0.250 6 1.000 27 -0.250 4 10.894 9.355 7.975 6.736 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.894 9.355 7.975 6.736 5.614 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.894 9.355 7.975 6.736 5.614 4.589 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.894 9.356 7.976 6.737 5.615 4.590 3.643 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.895 9.356 7.976 6.737 5.616 4.590 3.644 2.760 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.896 9.357 7.977 6.738 5.617 4.592 3.645 2.762 1.929 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.897 9.359 7.979 6.740 5.619 4.594 3.648 2.765 1.932 1.136 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.899 9.361 7.981 6.742 5.621 4.597 3.651 2.769 1.937 1.142 0.369 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.902 9.363 7.984 6.745 5.625 4.600 3.655 2.774 1.943 1.150 0.379 -0.388 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.905 9.367 7.988 6.750 5.629 4.606 3.661 2.781 1.951 1.160 0.393 -0.369 -1.147 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.910 9.372 7.993 6.755 5.635 4.612 3.669 2.790 1.962 1.174 0.410 -0.344 -1.111 -1.924 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.915 9.378 8.000 6.762 5.643 4.621 3.678 2.801 1.976 1.190 0.432 -0.314 -1.067 -1.856 -2.761 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.920 9.383 8.005 6.768 5.649 4.627 3.686 2.810 1.986 1.203 0.448 -0.292 -1.035 -1.807 -2.688 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.926 9.390 8.012 6.775 5.657 4.637 3.696 2.822 2.000 1.221 0.471 -0.261 -0.991 -1.742 -2.583 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.932 9.397 8.019 6.783 5.665 4.646 3.707 2.834 2.014 1.238 0.493 -0.232 -0.950 -1.681 -2.484 -3.290 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.939 9.404 8.026 6.791 5.674 4.655 3.717 2.845 2.028 1.254 0.513 -0.205 -0.912 -1.625 -2.394 -3.356 -3.565 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.945 9.410 8.034 6.798 5.682 4.664 3.727 2.857 2.042 1.270 0.533 -0.179 -0.876 -1.573 -2.311 -3.340 -3.566 -3.797 -4.092 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.951 9.417 8.041 6.806 5.690 4.672 3.737 2.868 2.055 1.286 0.552 -0.154 -0.843 -1.526 -2.236 -3.303 -3.536 -3.768 -4.008 -4.285 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.957 9.424 8.048 6.813 5.698 4.681 3.746 2.879 2.067 1.301 0.571 -0.130 -0.811 -1.482 -2.169 -3.261 -3.496 -3.729 -3.964 -4.207 -4.474 -4.790 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.963 9.430 8.055 6.820 5.705 4.690 3.756 2.890 2.080 1.316 0.589 -0.108 -0.782 -1.442 -2.108 -3.220 -3.453 -3.686 -3.918 -4.153 -4.395 -4.656 -4.945 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.969 9.437 8.061 6.828 5.713 4.698 3.765 2.901 2.092 1.330 0.606 -0.087 -0.755 -1.405 -2.054 -3.180 -3.411 -3.642 -3.872 -4.103 -4.336 -4.577 -4.829 -5.101 -5.397 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.974 9.443 8.068 6.835 5.721 4.706 3.775 2.911 2.104 1.344 0.623 -0.066 -0.729 -1.371 -2.005 -3.141 -3.370 -3.599 -3.826 -4.054 -4.283 -4.514 -4.751 -4.997 -5.255 -5.527 -5.815 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.980 9.450 8.075 6.842 5.729 4.715 3.784 2.921 2.116 1.358 0.639 -0.047 -0.705 -1.340 -1.963 -3.103 -3.331 -3.557 -3.782 -4.007 -4.232 -4.458 -4.687 -4.919 -5.158 -5.404 -5.659 -5.923 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.986 9.456 8.082 6.849 5.736 4.723 3.793 2.931 2.127 1.371 0.654 -0.028 -0.682 -1.312 -1.925 -3.067 -3.293 -3.517 -3.740 -3.962 -4.184 -4.407 -4.630 -4.854 -5.082 -5.313 -5.549 -5.790 -6.035 -6.282 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.991 9.462 8.088 6.856 5.744 4.731 3.802 2.941 2.139 1.384 0.670 -0.010 -0.661 -1.286 -1.891 -3.033 -3.256 -3.479 -3.699 -3.919 -4.139 -4.358 -4.577 -4.796 -5.017 -5.239 -5.464 -5.690 -5.919 -6.149 -6.378 99999.999 99999.999 99999.999 99999.999 99999.999 10.997 9.468 8.095 6.863 5.751 4.739 3.810 2.951 2.150 1.397 0.684 0.007 -0.640 -1.262 -1.861 -2.999 -3.221 -3.442 -3.660 -3.878 -4.095 -4.311 -4.527 -4.743 -4.958 -5.175 -5.391 -5.609 -5.827 -6.045 -6.263 -6.478 -6.690 99999.999 99999.999 99999.999 11.003 9.475 8.102 6.870 5.758 4.747 3.819 2.961 2.161 1.409 0.699 0.024 -0.621 -1.239 -1.834 -2.968 -3.188 -3.406 -3.623 -3.839 -4.053 -4.267 -4.480 -4.692 -4.904 -5.116 -5.328 -5.539 -5.750 -5.960 -6.169 -6.376 -6.579 -6.778 99999.999 99999.999 11.008 9.481 8.108 6.877 5.766 4.755 3.827 2.970 2.171 1.421 0.713 0.040 -0.603 -1.218 -1.810 -2.937 -3.155 -3.372 -3.587 -3.801 -4.013 -4.224 -4.435 -4.645 -4.854 -5.062 -5.269 -5.476 -5.682 -5.887 -6.090 -6.291 -6.488 -6.682 -6.870 -7.052 11.013 9.487 8.115 6.884 5.773 4.762 3.836 2.980 2.182 1.433 0.726 0.055 -0.585 -1.197 -1.786 -2.907 -3.124 -3.339 -3.552 -3.764 -3.975 -4.184 -4.392 -4.599 -4.806 -5.011 -5.215 -5.419 -5.621 -5.821 -6.020 -6.216 -6.410 -6.599 -6.784 -6.964 11.065 9.546 8.177 6.949 5.842 4.836 3.915 3.067 2.279 1.542 0.850 0.195 -0.427 -1.020 -1.587 -2.656 -2.861 -3.063 -3.263 -3.461 -3.657 -3.851 -4.044 -4.234 -4.423 -4.610 -4.796 -4.980 -5.163 -5.344 -5.523 -5.701 -5.877 -6.051 -6.223 -6.393 11.111 9.602 8.237 7.011 5.906 4.904 3.988 3.145 2.364 1.637 0.954 0.311 -0.297 -0.875 -1.427 -2.460 -2.657 -2.852 -3.043 -3.232 -3.419 -3.604 -3.786 -3.966 -4.145 -4.321 -4.496 -4.670 -4.841 -5.011 -5.180 -5.347 -5.512 -5.676 -5.839 -6.000 11.154 9.654 8.293 7.070 5.967 4.968 4.055 3.217 2.442 1.721 1.046 0.413 -0.186 -0.753 -1.292 -2.299 -2.490 -2.679 -2.864 -3.047 -3.227 -3.405 -3.581 -3.754 -3.925 -4.094 -4.262 -4.427 -4.591 -4.753 -4.914 -5.073 -5.230 -5.387 -5.541 -5.695 11.194 9.704 8.347 7.126 6.025 5.028 4.118 3.283 2.512 1.797 1.129 0.502 -0.088 -0.646 -1.176 -2.162 -2.349 -2.533 -2.714 -2.892 -3.067 -3.240 -3.410 -3.578 -3.744 -3.908 -4.069 -4.229 -4.387 -4.543 -4.698 -4.851 -5.002 -5.152 -5.301 -5.448 11.233 9.752 8.398 7.180 6.081 5.085 4.178 3.346 2.578 1.867 1.204 0.583 0.000 -0.551 -1.073 -2.043 -2.226 -2.406 -2.583 -2.757 -2.929 -3.098 -3.264 -3.428 -3.589 -3.749 -3.906 -4.061 -4.215 -4.366 -4.516 -4.665 -4.811 -4.956 -5.100 -5.242 11.269 9.799 8.448 7.232 6.134 5.140 4.235 3.405 2.640 1.932 1.273 0.657 0.079 -0.466 -0.981 -1.937 -2.117 -2.294 -2.468 -2.640 -2.808 -2.973 -3.136 -3.297 -3.455 -3.611 -3.765 -3.917 -4.067 -4.214 -4.361 -4.505 -4.648 -4.789 -4.929 -5.068 11.305 9.844 8.497 7.282 6.186 5.193 4.289 3.461 2.699 1.994 1.338 0.726 0.152 -0.388 -0.898 -1.842 -2.020 -2.194 -2.366 -2.534 -2.700 -2.863 -3.023 -3.181 -3.337 -3.490 -3.641 -3.790 -3.937 -4.082 -4.225 -4.366 -4.506 -4.644 -4.781 -4.916 99999.999 9.889 8.545 7.331 6.236 5.245 4.342 3.515 2.755 2.052 1.399 0.790 0.220 -0.316 -0.822 -1.756 -1.932 -2.104 -2.273 -2.440 -2.603 -2.764 -2.922 -3.078 -3.231 -3.382 -3.530 -3.677 -3.821 -3.964 -4.104 -4.243 -4.381 -4.516 -4.651 -4.783 H2PO3- H2PO3- P-T:All Charge =-1. Radius(Å) = 1.81 Alk. = 0.000 Ref: Shock07 3 1.000 1 1.000 27 -0.750 31 49.826 44.659 40.134 36.149 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 49.826 44.659 40.134 36.149 32.606 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 49.827 44.660 40.135 36.149 32.607 29.427 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 49.828 44.661 40.136 36.151 32.608 29.429 26.549 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 49.831 44.663 40.139 36.153 32.610 29.431 26.552 23.920 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 49.835 44.667 40.142 36.157 32.614 29.435 26.556 23.925 21.498 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 49.840 44.673 40.148 36.162 32.619 29.440 26.562 23.931 21.505 19.245 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 49.849 44.681 40.156 36.170 32.627 29.449 26.570 23.940 21.515 19.257 17.126 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 49.860 44.692 40.167 36.181 32.638 29.460 26.582 23.952 21.529 19.272 17.145 15.106 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 49.875 44.707 40.182 36.196 32.653 29.474 26.597 23.969 21.547 19.293 17.170 15.139 13.151 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 49.895 44.727 40.201 36.215 32.672 29.494 26.617 23.990 21.570 19.320 17.203 15.182 13.211 11.216 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 49.920 44.752 40.226 36.239 32.696 29.518 26.643 24.017 21.600 19.354 17.243 15.234 13.285 11.333 9.193 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 49.940 44.772 40.245 36.258 32.715 29.538 26.662 24.038 21.623 19.379 17.274 15.273 13.339 11.415 9.354 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 49.968 44.800 40.272 36.285 32.742 29.565 26.690 24.068 21.655 19.415 17.317 15.327 13.411 11.523 9.544 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 49.996 44.828 40.300 36.312 32.768 29.592 26.718 24.097 21.686 19.451 17.358 15.378 13.480 11.621 9.707 5.963 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 50.024 44.855 40.327 36.338 32.795 29.618 26.745 24.126 21.717 19.485 17.398 15.427 13.544 11.711 9.851 6.597 5.691 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 50.052 44.883 40.354 36.365 32.821 29.644 26.773 24.154 21.748 19.519 17.436 15.474 13.604 11.795 9.981 6.819 6.085 5.263 4.257 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 50.080 44.910 40.380 36.391 32.847 29.671 26.799 24.182 21.778 19.551 17.474 15.519 13.661 11.872 10.097 6.974 6.294 5.582 4.811 3.937 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 50.108 44.938 40.407 36.417 32.873 29.696 26.826 24.210 21.807 19.584 17.510 15.562 13.715 11.943 10.202 7.099 6.447 5.781 5.090 4.357 3.558 2.674 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 50.135 44.965 40.433 36.443 32.898 29.722 26.852 24.237 21.836 19.615 17.546 15.603 13.766 12.009 10.297 7.206 6.573 5.933 5.282 4.610 3.908 3.162 2.363 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 50.163 44.992 40.460 36.468 32.923 29.748 26.878 24.264 21.865 19.646 17.580 15.643 13.814 12.071 10.382 7.301 6.681 6.059 5.432 4.795 4.142 3.467 2.762 2.023 1.248 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 50.190 45.019 40.486 36.494 32.949 29.773 26.904 24.291 21.893 19.677 17.614 15.682 13.860 12.128 10.460 7.387 6.778 6.169 5.559 4.944 4.321 3.686 3.035 2.364 1.671 0.956 0.224 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 50.217 45.046 40.512 36.519 32.974 29.798 26.929 24.317 21.920 19.706 17.647 15.719 13.903 12.181 10.530 7.466 6.865 6.267 5.669 5.070 4.468 3.859 3.242 2.613 1.972 1.316 0.648 -0.029 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 50.244 45.072 40.538 36.544 32.999 29.823 26.954 24.343 21.948 19.736 17.679 15.755 13.945 12.231 10.593 7.540 6.946 6.356 5.768 5.181 4.594 4.004 3.410 2.809 2.202 1.586 0.963 0.333 -0.301 -0.934 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 50.271 45.099 40.563 36.570 33.023 29.847 26.979 24.369 21.975 19.765 17.711 15.790 13.985 12.277 10.651 7.609 7.021 6.437 5.858 5.281 4.705 4.129 3.552 2.972 2.388 1.800 1.208 0.612 0.015 -0.583 -1.177 99999.999 99999.999 99999.999 99999.999 99999.999 50.298 45.125 40.589 36.595 33.048 29.872 27.004 24.394 22.001 19.793 17.741 15.824 14.023 12.321 10.703 7.674 7.091 6.514 5.941 5.372 4.806 4.241 3.676 3.112 2.546 1.978 1.409 0.838 0.267 -0.303 -0.870 -1.431 -1.984 99999.999 99999.999 99999.999 50.325 45.152 40.615 36.619 33.072 29.896 27.028 24.419 22.028 19.821 17.771 15.857 14.060 12.363 10.752 7.735 7.157 6.585 6.018 5.456 4.897 4.342 3.788 3.235 2.683 2.131 1.579 1.027 0.476 -0.073 -0.618 -1.159 -1.692 -2.216 99999.999 99999.999 50.351 45.178 40.640 36.644 33.097 29.920 27.053 24.444 22.054 19.848 17.801 15.890 14.095 12.403 10.797 7.794 7.220 6.652 6.091 5.534 4.982 4.434 3.889 3.346 2.804 2.265 1.726 1.190 0.655 0.122 -0.407 -0.931 -1.448 -1.957 -2.456 -2.944 50.378 45.204 40.665 36.669 33.121 29.944 27.077 24.469 22.080 19.876 17.830 15.921 14.130 12.441 10.840 7.850 7.280 6.716 6.159 5.608 5.061 4.520 3.981 3.447 2.914 2.385 1.858 1.333 0.810 0.291 -0.224 -0.735 -1.239 -1.736 -2.224 -2.702 50.639 45.460 40.912 36.908 33.355 30.176 27.309 24.705 22.323 20.130 18.100 16.210 14.442 12.782 11.214 8.316 7.768 7.230 6.701 6.180 5.667 5.162 4.663 4.171 3.685 3.206 2.732 2.263 1.800 1.343 0.890 0.443 0.001 -0.435 -0.866 -1.292 50.892 45.707 41.151 37.138 33.579 30.396 27.527 24.924 22.547 20.361 18.340 16.463 14.711 13.068 11.522 8.676 8.142 7.617 7.102 6.596 6.099 5.611 5.130 4.657 4.192 3.733 3.281 2.835 2.395 1.962 1.534 1.111 0.695 0.283 -0.123 -0.525 51.139 45.947 41.382 37.361 33.794 30.606 27.735 25.132 22.755 20.574 18.560 16.691 14.949 13.319 11.788 8.978 8.451 7.935 7.430 6.933 6.446 5.968 5.499 5.037 4.583 4.137 3.697 3.265 2.839 2.419 2.005 1.597 1.195 0.798 0.407 0.020 51.381 46.182 41.607 37.577 34.003 30.809 27.935 25.329 22.953 20.774 18.764 16.901 15.167 13.546 12.025 9.241 8.720 8.210 7.711 7.221 6.741 6.270 5.808 5.354 4.908 4.470 4.039 3.615 3.198 2.787 2.383 1.985 1.592 1.206 0.824 0.448 51.620 46.413 41.827 37.787 34.206 31.006 28.127 25.519 23.142 20.963 18.956 17.097 15.368 13.754 12.241 9.476 8.959 8.454 7.959 7.474 6.999 6.533 6.076 5.628 5.188 4.756 4.331 3.913 3.503 3.099 2.701 2.310 1.924 1.545 1.171 0.802 51.856 46.639 42.042 37.993 34.404 31.198 28.314 25.703 23.324 21.145 19.138 17.282 15.557 13.947 12.440 9.689 9.176 8.674 8.183 7.702 7.231 6.769 6.316 5.872 5.436 5.008 4.588 4.175 3.769 3.370 2.977 2.591 2.211 1.836 1.468 1.104 52.089 46.863 42.255 38.196 34.598 31.386 28.497 25.881 23.500 21.319 19.313 17.458 15.735 14.129 12.626 9.887 9.376 8.877 8.388 7.910 7.441 6.983 6.533 6.092 5.659 5.235 4.818 4.409 4.006 3.611 3.222 2.840 2.464 2.093 1.729 1.369 99999.999 47.085 42.464 38.395 34.789 31.569 28.675 26.055 23.671 21.488 19.481 17.626 15.905 14.301 12.802 10.070 9.562 9.064 8.578 8.102 7.636 7.179 6.732 6.294 5.864 5.442 5.028 4.621 4.222 3.829 3.443 3.064 2.691 2.323 1.962 1.605 H3PO4,aq H3PO4(0) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 2 2.000 1 1.000 27 -9.393 -9.375 -9.480 -9.656 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -9.393 -9.375 -9.480 -9.656 -9.880 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -9.392 -9.374 -9.479 -9.655 -9.879 -10.144 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -9.390 -9.372 -9.477 -9.653 -9.878 -10.142 -10.442 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -9.387 -9.369 -9.474 -9.650 -9.875 -10.139 -10.439 -10.775 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -9.382 -9.364 -9.469 -9.645 -9.870 -10.134 -10.434 -10.769 -11.143 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -9.374 -9.356 -9.462 -9.638 -9.862 -10.127 -10.426 -10.761 -11.133 -11.553 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -9.363 -9.346 -9.451 -9.627 -9.852 -10.116 -10.415 -10.749 -11.120 -11.537 -12.017 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -9.347 -9.331 -9.437 -9.613 -9.838 -10.101 -10.399 -10.732 -11.101 -11.515 -11.990 -12.554 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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-8.033 -8.246 -8.471 -8.708 -9.216 -9.325 -9.438 -9.555 -9.675 -9.799 -9.927 -10.059 -10.197 -10.339 -10.487 -10.640 -10.799 -10.962 -11.128 -11.297 -11.466 -11.633 99999.999 99999.999 99999.999 -6.932 -6.823 -6.810 -6.850 -6.927 -7.029 -7.153 -7.294 -7.452 -7.624 -7.809 -8.008 -8.218 -8.439 -8.671 -9.171 -9.278 -9.388 -9.501 -9.617 -9.737 -9.860 -9.987 -10.119 -10.254 -10.394 -10.538 -10.685 -10.837 -10.990 -11.146 -11.302 -11.457 -11.610 99999.999 99999.999 -6.912 -6.804 -6.791 -6.832 -6.908 -7.011 -7.134 -7.275 -7.432 -7.602 -7.786 -7.983 -8.190 -8.408 -8.636 -9.127 -9.232 -9.340 -9.450 -9.563 -9.679 -9.798 -9.921 -10.047 -10.176 -10.310 -10.446 -10.586 -10.728 -10.873 -11.019 -11.165 -11.311 -11.454 -11.594 -11.730 -6.893 -6.784 -6.772 -6.813 -6.890 -6.993 -7.116 -7.256 -7.412 -7.581 -7.764 -7.958 -8.163 -8.378 -8.603 -9.086 -9.189 -9.293 -9.401 -9.511 -9.624 -9.740 -9.858 -9.980 -10.105 -10.232 -10.363 -10.496 -10.632 -10.769 -10.908 -11.046 -11.185 -11.321 -11.455 -11.585 -6.704 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-8.374 -8.432 -8.490 -8.549 PO4-3 PO4(-3) P-T:All Charge =-3. Radius(Å) = 5.00 Alk. = 2.000 Ref: Shock07 2 -1.000 1 1.000 27 12.614 12.322 12.172 12.112 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.614 12.322 12.172 12.112 12.118 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.613 12.321 12.171 12.111 12.117 12.174 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.559 12.268 12.120 12.061 12.067 12.124 12.223 12.359 12.531 12.738 12.987 13.288 13.657 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.536 12.246 12.098 12.041 12.047 12.103 12.202 12.338 12.507 12.712 12.956 13.249 13.606 14.048 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.508 12.218 12.071 12.014 12.021 12.077 12.175 12.310 12.478 12.679 12.918 13.201 13.543 13.964 14.509 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.486 12.197 12.051 11.994 12.001 12.057 12.155 12.288 12.455 12.654 12.888 13.165 13.495 13.900 14.447 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.454 12.166 12.021 11.965 11.972 12.029 12.126 12.258 12.422 12.618 12.848 13.115 13.430 13.811 14.329 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.423 12.136 11.992 11.936 11.944 12.001 12.097 12.228 12.391 12.584 12.808 13.067 13.369 13.727 14.208 13.279 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.392 12.106 11.963 11.908 11.916 11.973 12.069 12.199 12.360 12.550 12.769 13.021 13.310 13.648 14.091 13.995 13.781 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.362 12.076 11.934 11.880 11.889 11.945 12.041 12.170 12.329 12.517 12.732 12.977 13.254 13.574 13.981 14.116 14.105 14.021 13.906 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.332 12.046 11.905 11.852 11.862 11.918 12.013 12.141 12.299 12.484 12.696 12.934 13.202 13.505 13.880 14.133 14.184 14.202 14.184 14.153 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.302 12.017 11.877 11.825 11.835 11.891 11.986 12.113 12.269 12.452 12.660 12.893 13.152 13.441 13.786 14.116 14.192 14.253 14.293 14.314 14.329 14.371 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.272 11.988 11.849 11.798 11.808 11.865 11.959 12.085 12.240 12.421 12.626 12.854 13.104 13.381 13.702 14.085 14.174 14.254 14.323 14.379 14.424 14.468 14.527 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.243 11.959 11.821 11.771 11.781 11.838 11.932 12.058 12.212 12.391 12.592 12.816 13.060 13.325 13.625 14.047 14.143 14.233 14.317 14.393 14.461 14.522 14.584 14.655 14.745 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.214 11.931 11.793 11.744 11.755 11.812 11.906 12.031 12.184 12.361 12.560 12.779 13.017 13.273 13.556 14.007 14.105 14.202 14.294 14.381 14.463 14.539 14.612 14.685 14.764 14.852 14.955 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.185 11.902 11.766 11.717 11.729 11.786 11.880 12.004 12.156 12.331 12.528 12.744 12.976 13.225 13.493 13.964 14.065 14.164 14.261 14.355 14.445 14.531 14.614 14.695 14.775 14.858 14.946 15.041 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.156 11.874 11.739 11.691 11.703 11.761 11.854 11.978 12.128 12.302 12.497 12.709 12.938 13.180 13.438 13.922 14.023 14.124 14.223 14.321 14.416 14.509 14.599 14.686 14.772 14.857 14.942 15.030 15.119 15.210 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.128 11.847 11.712 11.665 11.678 11.735 11.829 11.952 12.101 12.274 12.466 12.676 12.901 13.138 13.387 13.879 13.980 14.082 14.183 14.283 14.381 14.478 14.573 14.665 14.756 14.845 14.932 15.019 15.105 15.191 15.274 99999.999 99999.999 99999.999 99999.999 99999.999 12.100 11.819 11.685 11.639 11.652 11.710 11.803 11.926 12.075 12.245 12.436 12.644 12.865 13.099 13.342 13.836 13.938 14.039 14.141 14.242 14.342 14.442 14.540 14.636 14.730 14.823 14.913 15.002 15.089 15.174 15.256 15.335 15.408 99999.999 99999.999 99999.999 12.072 11.792 11.659 11.613 11.627 11.685 11.778 11.901 12.048 12.218 12.407 12.612 12.831 13.061 13.301 13.794 13.895 13.997 14.098 14.200 14.301 14.402 14.502 14.601 14.698 14.793 14.887 14.979 15.068 15.155 15.238 15.318 15.392 15.461 99999.999 99999.999 12.044 11.764 11.632 11.588 11.602 11.661 11.754 11.876 12.022 12.191 12.378 12.581 12.798 13.026 13.262 13.753 13.853 13.954 14.056 14.157 14.259 14.361 14.462 14.562 14.661 14.759 14.855 14.949 15.041 15.130 15.216 15.298 15.375 15.447 15.513 15.570 12.017 11.737 11.606 11.562 11.577 11.636 11.729 11.851 11.997 12.164 12.350 12.551 12.766 12.991 13.225 13.712 13.812 13.912 14.013 14.115 14.216 14.318 14.420 14.521 14.621 14.721 14.819 14.915 15.009 15.101 15.189 15.274 15.355 15.431 15.500 15.563 11.753 11.477 11.355 11.318 11.339 11.402 11.495 11.614 11.755 11.913 12.087 12.274 12.472 12.680 12.894 13.341 13.433 13.526 13.619 13.714 13.809 13.904 14.001 14.098 14.196 14.294 14.392 14.491 14.590 14.689 14.787 14.885 14.983 15.079 15.175 15.268 11.507 11.233 11.117 11.089 11.116 11.182 11.278 11.397 11.534 11.687 11.853 12.030 12.217 12.411 12.612 13.028 13.113 13.199 13.285 13.372 13.460 13.548 13.637 13.727 13.817 13.908 13.999 14.091 14.184 14.277 14.370 14.464 14.558 14.653 14.747 14.842 11.275 11.000 10.892 10.871 10.904 10.976 11.074 11.194 11.330 11.480 11.640 11.811 11.989 12.174 12.364 12.755 12.835 12.916 12.997 13.078 13.160 13.243 13.326 13.409 13.493 13.577 13.662 13.748 13.834 13.920 14.007 14.095 14.183 14.272 14.361 14.450 11.054 10.778 10.676 10.662 10.702 10.779 10.881 11.002 11.139 11.286 11.444 11.609 11.781 11.959 12.140 12.514 12.590 12.666 12.743 12.820 12.897 12.975 13.053 13.132 13.211 13.290 13.370 13.450 13.530 13.612 13.693 13.775 13.858 13.941 14.024 14.108 10.841 10.564 10.469 10.462 10.508 10.590 10.696 10.820 10.957 11.105 11.260 11.422 11.590 11.761 11.937 12.296 12.368 12.441 12.515 12.588 12.662 12.736 12.810 12.885 12.960 13.035 13.111 13.187 13.263 13.340 13.417 13.495 13.572 13.651 13.729 13.809 10.635 10.357 10.268 10.268 10.320 10.407 10.518 10.645 10.784 10.932 11.086 11.246 11.411 11.578 11.749 12.096 12.166 12.236 12.307 12.378 12.449 12.520 12.591 12.663 12.735 12.807 12.879 12.952 13.025 13.098 13.171 13.245 13.319 13.394 13.469 13.544 10.435 10.156 10.072 10.080 10.139 10.231 10.346 10.476 10.617 10.766 10.921 11.080 11.242 11.407 11.574 11.912 11.980 12.048 12.116 12.185 12.254 12.322 12.391 12.460 12.530 12.599 12.669 12.739 12.809 12.879 12.950 13.021 13.092 13.164 13.235 13.308 99999.999 9.959 9.882 9.896 9.962 10.059 10.179 10.313 10.457 10.607 10.763 10.921 11.082 11.245 11.409 11.740 11.806 11.873 11.939 12.006 12.073 12.140 12.207 12.274 12.341 12.409 12.476 12.544 12.612 12.680 12.748 12.817 12.886 12.955 13.024 13.094 H4P2O7,aq H4P2O7 P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 3 4.000 1 2.000 27 -1.000 2 -15.671 -15.956 -16.481 -17.132 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.671 -15.956 -16.481 -17.132 -17.866 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.669 -15.954 -16.479 -17.130 -17.864 -18.662 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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Radius(Å) = 1.81 Alk. = 0.000 Ref: Shock07 3 3.000 1 2.000 27 -1.000 2 -14.230 -14.417 -14.827 -15.357 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -14.230 -14.417 -14.827 -15.357 -15.965 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -14.228 -14.415 -14.825 -15.356 -15.964 -16.632 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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-3.682 -4.137 -4.636 -5.148 -5.662 -6.171 -6.672 -7.163 -7.644 -8.115 -8.576 -9.028 -9.472 -9.907 -10.754 -10.920 -11.085 -11.249 -11.411 -11.573 -11.734 -11.894 -12.053 -12.212 -12.370 -12.527 -12.683 -12.839 -12.994 -13.148 -13.302 -13.456 -13.609 -13.761 -13.913 -3.120 -3.446 -3.906 -4.412 -4.931 -5.451 -5.964 -6.467 -6.959 -7.440 -7.910 -8.369 -8.817 -9.256 -9.685 -10.517 -10.680 -10.841 -11.001 -11.160 -11.318 -11.475 -11.631 -11.786 -11.940 -12.093 -12.246 -12.398 -12.548 -12.699 -12.848 -12.997 -13.145 -13.293 -13.440 -13.587 -2.898 -3.219 -3.685 -4.197 -4.723 -5.247 -5.765 -6.271 -6.766 -7.248 -7.717 -8.174 -8.619 -9.054 -9.479 -10.300 -10.460 -10.619 -10.776 -10.932 -11.087 -11.241 -11.394 -11.546 -11.697 -11.846 -11.995 -12.143 -12.291 -12.437 -12.583 -12.728 -12.872 -13.016 -13.159 -13.301 -2.687 -3.002 -3.472 -3.990 -4.521 -5.051 -5.573 -6.083 -6.580 -7.063 -7.533 -7.989 -8.433 -8.865 -9.286 -10.099 -10.257 -10.413 -10.569 -10.723 -10.875 -11.027 -11.177 -11.327 -11.475 -11.622 -11.768 -11.914 -12.058 -12.202 -12.344 -12.486 -12.627 -12.768 -12.908 -13.047 99999.999 -2.792 -3.265 -3.790 -4.327 -4.862 -5.388 -5.902 -6.401 -6.886 -7.357 -7.813 -8.256 -8.686 -9.105 -9.911 -10.067 -10.222 -10.376 -10.528 -10.679 -10.829 -10.978 -11.125 -11.271 -11.416 -11.560 -11.703 -11.846 -11.987 -12.127 -12.267 -12.406 -12.544 -12.681 -12.818 P2O7-4 P2O7-4 P-T:All Charge =-4. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 2 2.000 27 -1.000 2 4.285 3.835 3.462 3.146 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.285 3.835 3.462 3.146 2.875 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.286 3.836 3.462 3.146 2.876 2.642 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.287 3.837 3.463 3.147 2.877 2.643 2.440 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.290 3.839 3.465 3.149 2.878 2.645 2.441 2.263 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.293 3.843 3.468 3.152 2.881 2.647 2.444 2.265 2.109 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.299 3.848 3.473 3.156 2.885 2.651 2.447 2.269 2.112 1.973 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.307 3.855 3.480 3.162 2.891 2.656 2.452 2.273 2.116 1.977 1.855 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.317 3.865 3.489 3.171 2.899 2.664 2.459 2.280 2.122 1.983 1.860 1.752 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.332 3.878 3.501 3.182 2.909 2.674 2.468 2.289 2.131 1.991 1.868 1.759 1.660 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.351 3.895 3.517 3.197 2.923 2.686 2.481 2.300 2.142 2.002 1.877 1.768 1.669 1.573 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.375 3.917 3.537 3.216 2.941 2.703 2.496 2.315 2.156 2.015 1.890 1.779 1.680 1.587 1.471 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.393 3.934 3.552 3.230 2.954 2.716 2.508 2.326 2.166 2.025 1.899 1.788 1.688 1.597 1.502 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.419 3.958 3.574 3.251 2.973 2.734 2.525 2.343 2.182 2.039 1.913 1.801 1.700 1.609 1.525 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.445 3.981 3.596 3.271 2.993 2.752 2.542 2.359 2.197 2.054 1.927 1.813 1.712 1.619 1.539 0.608 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.471 4.005 3.618 3.291 3.012 2.770 2.559 2.375 2.212 2.068 1.940 1.826 1.723 1.630 1.548 1.070 0.823 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.496 4.028 3.640 3.311 3.030 2.788 2.576 2.391 2.227 2.082 1.954 1.838 1.734 1.640 1.557 1.193 1.071 0.895 0.657 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.521 4.051 3.661 3.331 3.049 2.805 2.593 2.406 2.242 2.097 1.967 1.851 1.746 1.650 1.565 1.259 1.175 1.068 0.928 0.755 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.545 4.074 3.682 3.351 3.068 2.823 2.609 2.422 2.257 2.111 1.980 1.863 1.757 1.660 1.573 1.302 1.236 1.158 1.062 0.946 0.809 0.657 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.570 4.096 3.703 3.371 3.086 2.840 2.625 2.437 2.272 2.125 1.994 1.876 1.769 1.671 1.581 1.335 1.279 1.216 1.142 1.056 0.956 0.841 0.717 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.594 4.118 3.724 3.390 3.104 2.857 2.642 2.453 2.286 2.138 2.007 1.888 1.781 1.681 1.590 1.362 1.313 1.258 1.197 1.128 1.049 0.961 0.863 0.757 0.648 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.617 4.141 3.744 3.409 3.122 2.874 2.658 2.468 2.301 2.152 2.020 1.901 1.792 1.692 1.599 1.385 1.340 1.291 1.238 1.179 1.115 1.043 0.963 0.877 0.785 0.689 0.594 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.641 4.162 3.765 3.428 3.140 2.891 2.674 2.483 2.315 2.166 2.033 1.913 1.804 1.703 1.609 1.406 1.363 1.318 1.270 1.219 1.163 1.102 1.036 0.963 0.886 0.804 0.720 0.634 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.664 4.184 3.785 3.447 3.158 2.908 2.690 2.498 2.329 2.180 2.046 1.925 1.816 1.715 1.620 1.424 1.384 1.342 1.298 1.251 1.202 1.148 1.091 1.029 0.963 0.892 0.819 0.743 0.665 0.587 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.687 4.205 3.805 3.466 3.176 2.924 2.705 2.513 2.344 2.193 2.059 1.938 1.828 1.726 1.631 1.441 1.402 1.363 1.321 1.278 1.233 1.185 1.134 1.080 1.022 0.961 0.897 0.829 0.760 0.689 0.618 99999.999 99999.999 99999.999 99999.999 99999.999 4.710 4.227 3.825 3.485 3.193 2.941 2.721 2.528 2.358 2.207 2.072 1.950 1.840 1.738 1.642 1.457 1.419 1.381 1.342 1.302 1.260 1.216 1.170 1.122 1.070 1.016 0.959 0.899 0.837 0.774 0.709 0.642 0.575 99999.999 99999.999 99999.999 4.732 4.248 3.844 3.503 3.211 2.957 2.737 2.543 2.372 2.220 2.084 1.962 1.852 1.749 1.654 1.472 1.435 1.399 1.361 1.323 1.284 1.243 1.200 1.156 1.110 1.061 1.010 0.956 0.901 0.844 0.785 0.724 0.663 0.600 99999.999 99999.999 4.754 4.269 3.864 3.521 3.228 2.974 2.752 2.557 2.386 2.233 2.097 1.975 1.864 1.761 1.666 1.486 1.450 1.415 1.379 1.342 1.305 1.266 1.227 1.186 1.143 1.098 1.052 1.004 0.954 0.902 0.848 0.794 0.737 0.680 0.622 0.563 4.776 4.289 3.883 3.540 3.245 2.990 2.767 2.572 2.400 2.246 2.110 1.987 1.875 1.773 1.677 1.499 1.464 1.430 1.395 1.360 1.324 1.287 1.250 1.211 1.172 1.131 1.088 1.044 0.998 0.951 0.902 0.852 0.801 0.748 0.695 0.641 4.985 4.487 4.070 3.715 3.410 3.147 2.916 2.713 2.534 2.375 2.233 2.105 1.990 1.885 1.788 1.616 1.584 1.552 1.522 1.492 1.462 1.433 1.405 1.376 1.348 1.320 1.293 1.265 1.238 1.211 1.183 1.156 1.129 1.101 1.073 1.046 5.176 4.672 4.244 3.880 3.567 3.295 3.057 2.847 2.662 2.497 2.349 2.217 2.098 1.989 1.890 1.716 1.684 1.653 1.623 1.594 1.565 1.537 1.510 1.484 1.458 1.433 1.408 1.384 1.360 1.337 1.315 1.292 1.270 1.249 1.228 1.207 5.353 4.845 4.409 4.037 3.715 3.436 3.191 2.975 2.784 2.614 2.462 2.325 2.201 2.089 1.987 1.808 1.776 1.744 1.714 1.684 1.656 1.628 1.601 1.575 1.549 1.524 1.500 1.477 1.454 1.432 1.410 1.389 1.369 1.349 1.329 1.310 5.518 5.009 4.567 4.186 3.857 3.571 3.320 3.098 2.902 2.727 2.570 2.428 2.301 2.185 2.080 1.896 1.863 1.830 1.799 1.769 1.740 1.712 1.684 1.657 1.632 1.606 1.582 1.559 1.536 1.513 1.492 1.471 1.451 1.431 1.412 1.393 5.674 5.165 4.717 4.330 3.994 3.701 3.444 3.217 3.016 2.836 2.674 2.529 2.398 2.278 2.170 1.980 1.946 1.913 1.881 1.850 1.820 1.791 1.763 1.736 1.709 1.684 1.659 1.635 1.611 1.589 1.567 1.545 1.525 1.505 1.485 1.467 5.822 5.314 4.862 4.468 4.126 3.827 3.565 3.332 3.126 2.941 2.776 2.626 2.491 2.369 2.257 2.062 2.027 1.993 1.960 1.928 1.898 1.868 1.839 1.811 1.784 1.757 1.732 1.707 1.683 1.660 1.637 1.616 1.594 1.574 1.554 1.535 5.962 5.457 5.001 4.602 4.254 3.950 3.682 3.444 3.233 3.044 2.874 2.721 2.583 2.457 2.343 2.142 2.106 2.071 2.037 2.004 1.973 1.942 1.912 1.883 1.856 1.829 1.802 1.777 1.752 1.728 1.705 1.683 1.661 1.640 1.620 1.600 99999.999 5.596 5.137 4.733 4.379 4.069 3.795 3.553 3.337 3.144 2.971 2.814 2.672 2.543 2.426 2.220 2.183 2.147 2.112 2.078 2.046 2.014 1.984 1.954 1.926 1.898 1.871 1.845 1.820 1.795 1.771 1.748 1.726 1.704 1.683 1.663 PbCl+ PbCl(+) P-T:All Charge = 1. Radius(Å) = 2.31 Alk. = 0.000 Ref: Shock07 2 1.000 17 1.000 3 -1.410 -1.437 -1.530 -1.658 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.410 -1.437 -1.530 -1.658 -1.813 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.410 -1.437 -1.529 -1.658 -1.813 -1.989 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.410 -1.437 -1.529 -1.658 -1.813 -1.989 -2.186 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.409 -1.436 -1.529 -1.657 -1.812 -1.988 -2.185 -2.402 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.408 -1.436 -1.528 -1.656 -1.811 -1.987 -2.183 -2.400 -2.640 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.407 -1.434 -1.527 -1.655 -1.809 -1.985 -2.181 -2.397 -2.636 -2.903 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.405 -1.433 -1.525 -1.653 -1.807 -1.982 -2.177 -2.393 -2.631 -2.897 -3.201 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.402 -1.430 -1.522 -1.650 -1.804 -1.979 -2.173 -2.387 -2.624 -2.887 -3.188 -3.542 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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-1.400 -1.491 -1.615 -1.763 -1.930 -2.114 -2.314 -2.532 -2.768 -3.027 -3.315 -3.639 -4.018 -4.515 -5.000 -5.226 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.365 -1.396 -1.486 -1.610 -1.757 -1.923 -2.105 -2.303 -2.518 -2.751 -3.004 -3.283 -3.594 -3.952 -4.406 -4.917 -5.095 -5.315 -5.667 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.361 -1.392 -1.481 -1.605 -1.751 -1.915 -2.096 -2.292 -2.504 -2.734 -2.982 -3.253 -3.553 -3.891 -4.308 -4.840 -5.004 -5.185 -5.401 -5.695 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.357 -1.388 -1.477 -1.600 -1.745 -1.908 -2.087 -2.281 -2.491 -2.717 -2.961 -3.225 -3.514 -3.835 -4.220 -4.768 -4.924 -5.090 -5.272 -5.484 -5.747 -6.092 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.353 -1.384 -1.473 -1.595 -1.739 -1.902 -2.079 -2.271 -2.478 -2.701 -2.941 -3.199 -3.478 -3.785 -4.141 -4.702 -4.851 -5.007 -5.174 -5.356 -5.562 -5.806 -6.101 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.350 -1.380 -1.469 -1.590 -1.734 -1.895 -2.071 -2.261 -2.466 -2.686 -2.922 -3.174 -3.445 -3.738 -4.072 -4.642 -4.784 -4.933 -5.089 -5.256 -5.436 -5.637 -5.865 -6.128 -6.432 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.347 -1.377 -1.465 -1.586 -1.729 -1.888 -2.063 -2.252 -2.454 -2.671 -2.903 -3.150 -3.413 -3.696 -4.010 -4.585 -4.722 -4.864 -5.013 -5.169 -5.335 -5.513 -5.708 -5.923 -6.163 -6.429 -6.720 99999.999 99999.999 99999.999 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-4.764 -4.896 -5.032 -5.173 -5.318 -5.469 -5.625 -5.788 -5.957 -6.131 -6.312 -6.496 -6.684 -6.873 -7.060 99999.999 99999.999 99999.999 -1.334 -1.362 -1.448 -1.565 -1.704 -1.859 -2.027 -2.208 -2.400 -2.605 -2.821 -3.048 -3.286 -3.535 -3.794 -4.348 -4.466 -4.587 -4.712 -4.839 -4.971 -5.106 -5.245 -5.389 -5.538 -5.691 -5.849 -6.011 -6.178 -6.347 -6.519 -6.692 -6.864 -7.034 99999.999 99999.999 -1.332 -1.360 -1.445 -1.562 -1.700 -1.853 -2.020 -2.199 -2.390 -2.592 -2.806 -3.030 -3.265 -3.509 -3.764 -4.307 -4.423 -4.541 -4.662 -4.786 -4.913 -5.044 -5.178 -5.316 -5.458 -5.604 -5.753 -5.907 -6.063 -6.222 -6.382 -6.543 -6.704 -6.862 -7.017 -7.167 -1.331 -1.357 -1.442 -1.558 -1.695 -1.848 -2.014 -2.191 -2.380 -2.581 -2.792 -3.013 -3.245 -3.485 -3.736 -4.269 -4.381 -4.497 -4.615 -4.735 -4.859 -4.986 -5.115 -5.249 -5.385 -5.525 -5.667 -5.813 -5.962 -6.112 -6.264 -6.416 -6.567 -6.717 -6.864 -7.007 -1.325 -1.342 -1.420 -1.529 -1.659 -1.803 -1.958 -2.123 -2.296 -2.478 -2.668 -2.866 -3.071 -3.282 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Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 2 1.000 17 2.000 3 -1.944 -2.003 -2.160 -2.373 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.944 -2.003 -2.160 -2.373 -2.627 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.943 -2.002 -2.160 -2.373 -2.626 -2.913 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.917 -1.978 -2.136 -2.348 -2.599 -2.882 -3.196 -3.542 -3.924 -4.351 -4.839 -5.416 -6.134 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.907 -1.969 -2.126 -2.338 -2.587 -2.869 -3.181 -3.524 -3.902 -4.323 -4.801 -5.361 -6.049 -6.960 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.894 -1.957 -2.114 -2.325 -2.573 -2.853 -3.162 -3.502 -3.875 -4.288 -4.754 -5.295 -5.947 -6.787 -8.096 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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Charge =-1. 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-6.191 PbCl4-2 PbCl4(-2) P-T:All Charge =-2. Radius(Å) = 3.00 Alk. = 0.000 Ref: Shock07 2 1.000 17 4.000 3 -1.502 -1.430 -1.509 -1.677 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.502 -1.430 -1.509 -1.677 -1.911 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.501 -1.429 -1.508 -1.676 -1.910 -2.198 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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-1.176 -1.262 -1.432 -1.663 -1.940 -2.259 -2.617 -3.015 -3.455 -3.944 -4.492 -5.117 -5.856 -6.831 -8.058 -8.703 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.201 -1.143 -1.230 -1.400 -1.630 -1.906 -2.223 -2.578 -2.972 -3.405 -3.883 -4.416 -5.015 -5.712 -6.603 -7.779 -8.215 -8.787 -9.684 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.169 -1.111 -1.198 -1.369 -1.598 -1.873 -2.188 -2.540 -2.929 -3.356 -3.826 -4.343 -4.920 -5.579 -6.397 -7.565 -7.939 -8.370 -8.902 -9.622 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.138 -1.080 -1.168 -1.338 -1.567 -1.841 -2.154 -2.503 -2.888 -3.309 -3.770 -4.274 -4.831 -5.457 -6.212 -7.382 -7.723 -8.097 -8.521 -9.023 -9.651 -10.455 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.108 -1.050 -1.138 -1.308 -1.536 -1.809 -2.120 -2.466 -2.847 -3.263 -3.716 -4.209 -4.748 -5.345 -6.046 -7.220 -7.538 -7.879 -8.251 -8.667 -9.145 -9.713 -10.395 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.078 -1.021 -1.108 -1.279 -1.507 -1.778 -2.087 -2.431 -2.808 -3.218 -3.664 -4.146 -4.669 -5.242 -5.897 -7.074 -7.374 -7.692 -8.032 -8.401 -8.808 -9.265 -9.788 -10.389 -11.074 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.050 -0.992 -1.080 -1.250 -1.477 -1.748 -2.055 -2.396 -2.769 -3.175 -3.614 -4.086 -4.595 -5.147 -5.764 -6.940 -7.225 -7.526 -7.843 -8.182 -8.547 -8.944 -9.381 -9.867 -10.409 -11.008 -11.658 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.023 -0.964 -1.052 -1.222 -1.448 -1.718 -2.023 -2.362 -2.732 -3.133 -3.565 -4.029 -4.526 -5.059 -5.645 -6.815 -7.089 -7.375 -7.675 -7.992 -8.328 -8.687 -9.073 -9.492 -9.948 -10.443 -10.977 -11.546 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.997 -0.937 -1.024 -1.194 -1.420 -1.689 -1.992 -2.328 -2.695 -3.092 -3.518 -3.974 -4.460 -4.978 -5.538 -6.699 -6.962 -7.237 -7.523 -7.822 -8.137 -8.469 -8.822 -9.198 -9.599 -10.028 -10.485 -10.968 -11.474 -11.996 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.972 -0.911 -0.998 -1.167 -1.393 -1.660 -1.962 -2.295 -2.659 -3.051 -3.473 -3.922 -4.398 -4.903 -5.443 -6.589 -6.844 -7.108 -7.382 -7.668 -7.966 -8.278 -8.606 -8.951 -9.316 -9.700 -10.105 -10.530 -10.973 -11.429 -11.894 99999.999 99999.999 99999.999 99999.999 99999.999 -0.947 -0.885 -0.971 -1.141 -1.365 -1.632 -1.932 -2.263 -2.624 -3.012 -3.428 -3.871 -4.339 -4.834 -5.357 -6.486 -6.733 -6.988 -7.252 -7.526 -7.810 -8.106 -8.415 -8.738 -9.075 -9.428 -9.796 -10.180 -10.577 -10.985 -11.401 -11.821 -12.238 99999.999 99999.999 99999.999 -0.924 -0.860 -0.946 -1.115 -1.339 -1.604 -1.903 -2.232 -2.589 -2.974 -3.385 -3.822 -4.283 -4.768 -5.280 -6.387 -6.627 -6.875 -7.130 -7.393 -7.666 -7.949 -8.243 -8.548 -8.865 -9.194 -9.535 -9.888 -10.252 -10.624 -11.004 -11.386 -11.769 -12.146 99999.999 99999.999 -0.901 -0.835 -0.921 -1.089 -1.313 -1.577 -1.874 -2.201 -2.556 -2.937 -3.344 -3.775 -4.229 -4.707 -5.208 -6.294 -6.527 -6.767 -7.015 -7.269 -7.532 -7.804 -8.085 -8.375 -8.676 -8.986 -9.307 -9.636 -9.975 -10.321 -10.672 -11.026 -11.380 -11.732 -12.077 -12.413 -0.879 -0.811 -0.896 -1.064 -1.287 -1.550 -1.846 -2.171 -2.523 -2.900 -3.303 -3.729 -4.177 -4.648 -5.140 -6.204 -6.432 -6.666 -6.906 -7.153 -7.407 -7.669 -7.939 -8.217 -8.504 -8.799 -9.103 -9.414 -9.733 -10.058 -10.387 -10.719 -11.051 -11.382 -11.707 -12.026 -0.701 -0.603 -0.677 -0.839 -1.054 -1.308 -1.591 -1.897 -2.226 -2.574 -2.940 -3.324 -3.724 -4.139 -4.568 -5.471 -5.659 -5.850 -6.044 -6.241 -6.441 -6.645 -6.852 -7.063 -7.277 -7.494 -7.715 -7.939 -8.166 -8.395 -8.627 -8.860 -9.096 -9.332 -9.568 -9.805 -0.586 -0.443 -0.499 -0.651 -0.858 -1.102 -1.374 -1.666 -1.976 -2.302 -2.642 -2.995 -3.360 -3.736 -4.122 -4.922 -5.086 -5.253 -5.421 -5.591 -5.763 -5.936 -6.112 -6.290 -6.469 -6.651 -6.835 -7.021 -7.208 -7.398 -7.589 -7.783 -7.977 -8.173 -8.371 -8.569 -0.520 -0.321 -0.354 -0.492 -0.690 -0.925 -1.186 -1.467 -1.762 -2.070 -2.389 -2.718 -3.056 -3.402 -3.756 -4.482 -4.630 -4.779 -4.930 -5.082 -5.234 -5.388 -5.544 -5.700 -5.858 -6.018 -6.178 -6.340 -6.504 -6.669 -6.835 -7.002 -7.171 -7.342 -7.513 -7.686 -0.495 -0.230 -0.236 -0.359 -0.546 -0.771 -1.023 -1.293 -1.576 -1.869 -2.171 -2.481 -2.797 -3.119 -3.447 -4.116 -4.252 -4.389 -4.526 -4.664 -4.803 -4.942 -5.083 -5.224 -5.367 -5.510 -5.654 -5.800 -5.946 -6.094 -6.242 -6.392 -6.542 -6.694 -6.847 -7.001 -0.502 -0.165 -0.140 -0.246 -0.421 -0.637 -0.879 -1.139 -1.411 -1.692 -1.980 -2.274 -2.572 -2.875 -3.182 -3.804 -3.930 -4.057 -4.184 -4.311 -4.439 -4.568 -4.697 -4.827 -4.958 -5.089 -5.221 -5.353 -5.487 -5.621 -5.757 -5.893 -6.030 -6.167 -6.306 -6.446 -0.536 -0.121 -0.063 -0.150 -0.312 -0.518 -0.752 -1.003 -1.265 -1.535 -1.811 -2.091 -2.375 -2.661 -2.950 -3.535 -3.652 -3.771 -3.889 -4.008 -4.127 -4.247 -4.367 -4.488 -4.609 -4.730 -4.853 -4.975 -5.099 -5.223 -5.348 -5.473 -5.600 -5.727 -5.855 -5.984 -0.593 -0.094 -0.001 -0.069 -0.217 -0.413 -0.638 -0.880 -1.134 -1.395 -1.660 -1.928 -2.199 -2.471 -2.745 -3.298 -3.409 -3.520 -3.631 -3.743 -3.855 -3.968 -4.080 -4.193 -4.307 -4.421 -4.535 -4.650 -4.765 -4.881 -4.997 -5.115 -5.233 -5.351 -5.470 -5.590 99999.999 -0.082 0.047 0.000 -0.135 -0.320 -0.536 -0.770 -1.016 -1.268 -1.524 -1.782 -2.042 -2.302 -2.563 -3.088 -3.193 -3.298 -3.404 -3.509 -3.615 -3.722 -3.828 -3.935 -4.042 -4.149 -4.257 -4.365 -4.474 -4.583 -4.693 -4.803 -4.914 -5.026 -5.138 -5.251 PbF+ PbF(1) P-T:All Charge = 1. Radius(Å) = 2.31 Alk. = 0.000 Ref: Shock07 2 1.000 17 1.000 23 -2.154 -2.060 -2.054 -2.099 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.154 -2.060 -2.054 -2.099 -2.181 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.154 -2.060 -2.054 -2.099 -2.181 -2.292 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.154 -2.059 -2.053 -2.099 -2.180 -2.292 -2.430 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.153 -2.059 -2.053 -2.098 -2.180 -2.291 -2.429 -2.593 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.152 -2.058 -2.052 -2.097 -2.179 -2.290 -2.427 -2.591 -2.782 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.151 -2.057 -2.051 -2.096 -2.177 -2.288 -2.425 -2.588 -2.778 -2.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.149 -2.055 -2.049 -2.094 -2.175 -2.285 -2.422 -2.584 -2.773 -2.993 -3.253 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.146 -2.053 -2.047 -2.092 -2.172 -2.282 -2.418 -2.579 -2.766 -2.983 -3.241 -3.554 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.142 -2.050 -2.044 -2.088 -2.168 -2.277 -2.412 -2.571 -2.757 -2.971 -3.224 -3.530 -3.910 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.138 -2.046 -2.040 -2.084 -2.163 -2.271 -2.404 -2.562 -2.745 -2.956 -3.203 -3.499 -3.864 -4.336 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.132 -2.041 -2.035 -2.078 -2.157 -2.264 -2.395 -2.550 -2.730 -2.937 -3.177 -3.462 -3.808 -4.250 -4.882 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.127 -2.037 -2.031 -2.074 -2.152 -2.258 -2.388 -2.542 -2.719 -2.923 -3.158 -3.434 -3.767 -4.187 -4.789 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.121 -2.032 -2.026 -2.068 -2.145 -2.250 -2.378 -2.529 -2.704 -2.903 -3.131 -3.397 -3.712 -4.102 -4.653 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.116 -2.027 -2.020 -2.062 -2.139 -2.242 -2.368 -2.517 -2.689 -2.883 -3.106 -3.361 -3.660 -4.023 -4.525 -4.447 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.110 -2.022 -2.015 -2.057 -2.132 -2.234 -2.359 -2.506 -2.674 -2.865 -3.081 -3.328 -3.612 -3.951 -4.407 -4.610 -4.662 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.105 -2.017 -2.010 -2.051 -2.126 -2.226 -2.350 -2.494 -2.660 -2.847 -3.058 -3.296 -3.567 -3.885 -4.299 -4.607 -4.704 -4.801 -4.977 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.100 -2.012 -2.006 -2.046 -2.120 -2.219 -2.341 -2.484 -2.646 -2.830 -3.036 -3.266 -3.526 -3.825 -4.202 -4.568 -4.680 -4.790 -4.910 -5.077 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.095 -2.008 -2.001 -2.041 -2.114 -2.212 -2.332 -2.473 -2.633 -2.814 -3.015 -3.238 -3.487 -3.769 -4.114 -4.521 -4.636 -4.752 -4.872 -5.003 -5.168 -5.397 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.090 -2.004 -1.996 -2.036 -2.108 -2.205 -2.324 -2.462 -2.620 -2.798 -2.994 -3.211 -3.451 -3.718 -4.035 -4.471 -4.587 -4.704 -4.824 -4.949 -5.086 -5.248 -5.451 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.086 -1.999 -1.992 -2.031 -2.102 -2.198 -2.316 -2.452 -2.608 -2.782 -2.975 -3.186 -3.418 -3.672 -3.966 -4.422 -4.536 -4.652 -4.771 -4.894 -5.022 -5.162 -5.321 -5.507 -5.727 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.082 -1.995 -1.988 -2.026 -2.096 -2.191 -2.307 -2.443 -2.596 -2.767 -2.956 -3.162 -3.386 -3.630 -3.904 -4.374 -4.486 -4.600 -4.717 -4.837 -4.962 -5.092 -5.233 -5.387 -5.560 -5.755 -5.972 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.078 -1.992 -1.984 -2.021 -2.091 -2.185 -2.300 -2.433 -2.584 -2.753 -2.938 -3.140 -3.357 -3.592 -3.850 -4.328 -4.438 -4.550 -4.664 -4.782 -4.903 -5.028 -5.159 -5.298 -5.447 -5.610 -5.786 -5.976 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.074 -1.988 -1.980 -2.017 -2.086 -2.179 -2.292 -2.424 -2.573 -2.739 -2.921 -3.118 -3.330 -3.557 -3.802 -4.284 -4.391 -4.501 -4.613 -4.728 -4.845 -4.966 -5.092 -5.222 -5.359 -5.503 -5.656 -5.818 -5.988 -6.163 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.071 -1.984 -1.976 -2.012 -2.080 -2.172 -2.284 -2.415 -2.562 -2.725 -2.904 -3.098 -3.305 -3.525 -3.760 -4.242 -4.347 -4.454 -4.563 -4.675 -4.790 -4.908 -5.028 -5.153 -5.282 -5.416 -5.555 -5.699 -5.849 -6.003 -6.159 99999.999 99999.999 99999.999 99999.999 99999.999 -2.067 -1.981 -1.972 -2.008 -2.075 -2.166 -2.277 -2.406 -2.551 -2.712 -2.888 -3.078 -3.281 -3.496 -3.723 -4.201 -4.303 -4.408 -4.515 -4.625 -4.736 -4.851 -4.968 -5.088 -5.212 -5.339 -5.469 -5.603 -5.740 -5.879 -6.020 -6.160 -6.298 99999.999 99999.999 99999.999 -2.064 -1.977 -1.968 -2.004 -2.070 -2.160 -2.270 -2.397 -2.540 -2.699 -2.873 -3.060 -3.259 -3.469 -3.690 -4.162 -4.262 -4.364 -4.469 -4.576 -4.685 -4.797 -4.911 -5.027 -5.146 -5.268 -5.392 -5.519 -5.647 -5.777 -5.908 -6.038 -6.166 -6.290 99999.999 99999.999 -2.061 -1.974 -1.965 -2.000 -2.065 -2.155 -2.263 -2.389 -2.530 -2.687 -2.858 -3.042 -3.238 -3.444 -3.660 -4.124 -4.222 -4.322 -4.425 -4.529 -4.636 -4.745 -4.856 -4.969 -5.085 -5.202 -5.322 -5.443 -5.566 -5.689 -5.813 -5.936 -6.057 -6.175 -6.288 -6.396 -2.058 -1.971 -1.961 -1.996 -2.061 -2.149 -2.256 -2.380 -2.520 -2.675 -2.843 -3.024 -3.217 -3.420 -3.633 -4.088 -4.184 -4.282 -4.382 -4.484 -4.588 -4.694 -4.803 -4.913 -5.026 -5.140 -5.256 -5.373 -5.491 -5.610 -5.729 -5.847 -5.963 -6.076 -6.186 -6.291 -2.038 -1.946 -1.931 -1.960 -2.018 -2.098 -2.195 -2.307 -2.431 -2.568 -2.715 -2.873 -3.041 -3.216 -3.398 -3.783 -3.863 -3.944 -4.027 -4.111 -4.197 -4.283 -4.371 -4.461 -4.551 -4.643 -4.736 -4.830 -4.925 -5.020 -5.116 -5.213 -5.310 -5.406 -5.502 -5.598 -2.032 -1.930 -1.909 -1.932 -1.984 -2.056 -2.145 -2.246 -2.359 -2.482 -2.613 -2.754 -2.901 -3.056 -3.216 -3.551 -3.621 -3.691 -3.762 -3.834 -3.907 -3.981 -4.056 -4.132 -4.208 -4.286 -4.364 -4.444 -4.524 -4.605 -4.687 -4.770 -4.853 -4.937 -5.022 -5.107 -2.037 -1.922 -1.893 -1.910 -1.956 -2.022 -2.103 -2.196 -2.299 -2.410 -2.529 -2.655 -2.788 -2.926 -3.068 -3.366 -3.427 -3.489 -3.552 -3.615 -3.679 -3.744 -3.809 -3.875 -3.942 -4.009 -4.078 -4.147 -4.216 -4.287 -4.358 -4.430 -4.503 -4.576 -4.650 -4.725 -2.050 -1.920 -1.883 -1.893 -1.933 -1.993 -2.067 -2.153 -2.248 -2.350 -2.458 -2.573 -2.693 -2.817 -2.946 -3.213 -3.268 -3.323 -3.379 -3.436 -3.493 -3.550 -3.608 -3.667 -3.726 -3.786 -3.846 -3.907 -3.969 -4.031 -4.094 -4.158 -4.222 -4.287 -4.353 -4.419 -2.070 -1.924 -1.877 -1.880 -1.914 -1.968 -2.037 -2.116 -2.204 -2.298 -2.398 -2.503 -2.612 -2.725 -2.842 -3.084 -3.134 -3.184 -3.234 -3.285 -3.337 -3.388 -3.441 -3.493 -3.547 -3.600 -3.655 -3.709 -3.765 -3.820 -3.877 -3.934 -3.991 -4.050 -4.108 -4.168 -2.095 -1.931 -1.875 -1.871 -1.899 -1.947 -2.010 -2.084 -2.165 -2.253 -2.345 -2.442 -2.542 -2.646 -2.752 -2.973 -3.018 -3.064 -3.110 -3.156 -3.203 -3.250 -3.298 -3.346 -3.394 -3.443 -3.492 -3.542 -3.592 -3.642 -3.694 -3.745 -3.797 -3.850 -3.904 -3.957 -2.125 -1.941 -1.876 -1.865 -1.887 -1.930 -1.988 -2.056 -2.132 -2.214 -2.299 -2.389 -2.481 -2.577 -2.675 -2.877 -2.919 -2.961 -3.003 -3.045 -3.088 -3.131 -3.175 -3.219 -3.263 -3.307 -3.352 -3.398 -3.444 -3.490 -3.537 -3.584 -3.632 -3.680 -3.729 -3.779 99999.999 -1.954 -1.879 -1.862 -1.878 -1.916 -1.968 -2.032 -2.102 -2.179 -2.259 -2.342 -2.428 -2.516 -2.607 -2.793 -2.831 -2.870 -2.909 -2.948 -2.987 -3.027 -3.067 -3.108 -3.148 -3.190 -3.231 -3.273 -3.315 -3.358 -3.401 -3.445 -3.489 -3.534 -3.579 -3.625 PbF2,aq PbF2(0) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 2 1.000 17 2.000 23 -3.687 -3.420 -3.321 -3.322 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -3.687 -3.420 -3.321 -3.322 -3.396 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -3.687 -3.420 -3.320 -3.321 -3.396 -3.530 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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-5.856 -6.476 -7.254 -7.491 -7.741 -8.012 -8.325 -8.722 -9.259 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -3.552 -3.300 -3.199 -3.189 -3.245 -3.353 -3.506 -3.701 -3.936 -4.211 -4.527 -4.886 -5.293 -5.758 -6.324 -7.138 -7.367 -7.606 -7.860 -8.136 -8.449 -8.823 -9.286 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -3.543 -3.291 -3.189 -3.179 -3.233 -3.339 -3.490 -3.681 -3.911 -4.181 -4.489 -4.837 -5.227 -5.667 -6.188 -7.028 -7.249 -7.479 -7.720 -7.976 -8.254 -8.563 -8.917 -9.332 -9.817 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -3.534 -3.282 -3.180 -3.169 -3.222 -3.326 -3.473 -3.661 -3.887 -4.151 -4.452 -4.790 -5.167 -5.585 -6.068 -6.925 -7.137 -7.359 -7.589 -7.832 -8.089 -8.366 -8.668 -9.005 -9.384 -9.809 -10.279 99999.999 99999.999 99999.999 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-6.940 -7.140 -7.346 -7.559 -7.780 -8.009 -8.247 -8.495 -8.752 -9.018 -9.295 -9.580 -9.872 -10.168 -10.464 -10.757 99999.999 99999.999 99999.999 -3.494 -3.243 -3.138 -3.121 -3.167 -3.262 -3.398 -3.570 -3.777 -4.017 -4.288 -4.589 -4.916 -5.269 -5.648 -6.480 -6.661 -6.849 -7.042 -7.241 -7.447 -7.659 -7.879 -8.106 -8.341 -8.584 -8.834 -9.091 -9.354 -9.623 -9.894 -10.165 -10.434 -10.696 99999.999 99999.999 -3.487 -3.236 -3.130 -3.113 -3.157 -3.250 -3.383 -3.553 -3.757 -3.992 -4.259 -4.553 -4.874 -5.220 -5.589 -6.403 -6.579 -6.761 -6.949 -7.142 -7.341 -7.546 -7.757 -7.975 -8.200 -8.431 -8.668 -8.911 -9.158 -9.409 -9.662 -9.915 -10.166 -10.412 -10.649 -10.876 -3.481 -3.229 -3.122 -3.104 -3.147 -3.238 -3.370 -3.536 -3.737 -3.968 -4.230 -4.519 -4.834 -5.172 -5.534 -6.329 -6.501 -6.678 -6.860 -7.047 -7.240 -7.438 -7.643 -7.853 -8.068 -8.290 -8.516 -8.748 -8.983 -9.221 -9.460 -9.700 -9.937 -10.170 -10.397 -10.615 -3.434 -3.172 -3.056 -3.027 -3.058 -3.133 -3.245 -3.388 -3.559 -3.757 -3.978 -4.222 -4.487 -4.770 -5.069 -5.717 -5.855 -5.996 -6.140 -6.286 -6.436 -6.589 -6.745 -6.905 -7.067 -7.233 -7.401 -7.572 -7.746 -7.921 -8.099 -8.278 -8.457 -8.638 -8.818 -8.997 -3.414 -3.133 -3.006 -2.966 -2.984 -3.046 -3.142 -3.266 -3.415 -3.585 -3.776 -3.986 -4.213 -4.455 -4.711 -5.260 -5.375 -5.493 -5.613 -5.734 -5.858 -5.984 -6.113 -6.243 -6.376 -6.511 -6.648 -6.787 -6.928 -7.072 -7.217 -7.364 -7.513 -7.663 -7.815 -7.968 -3.416 -3.110 -2.968 -2.916 -2.923 -2.973 -3.055 -3.163 -3.293 -3.443 -3.609 -3.792 -3.990 -4.200 -4.421 -4.895 -4.995 -5.096 -5.198 -5.302 -5.408 -5.516 -5.625 -5.735 -5.848 -5.962 -6.078 -6.195 -6.314 -6.435 -6.558 -6.683 -6.809 -6.936 -7.065 -7.196 -3.436 -3.100 -2.941 -2.877 -2.873 -2.911 -2.981 -3.075 -3.190 -3.321 -3.468 -3.629 -3.802 -3.986 -4.181 -4.595 -4.682 -4.770 -4.859 -4.950 -5.042 -5.135 -5.230 -5.326 -5.423 -5.522 -5.622 -5.723 -5.826 -5.931 -6.036 -6.144 -6.253 -6.363 -6.475 -6.588 -3.468 -3.100 -2.924 -2.846 -2.831 -2.858 -2.916 -2.999 -3.100 -3.217 -3.347 -3.489 -3.642 -3.805 -3.976 -4.342 -4.419 -4.496 -4.575 -4.655 -4.736 -4.818 -4.901 -4.985 -5.070 -5.157 -5.245 -5.334 -5.424 -5.516 -5.609 -5.703 -5.799 -5.896 -5.994 -6.093 -3.512 -3.107 -2.913 -2.822 -2.796 -2.812 -2.861 -2.932 -3.022 -3.126 -3.242 -3.368 -3.504 -3.648 -3.800 -4.125 -4.193 -4.262 -4.332 -4.403 -4.475 -4.547 -4.621 -4.696 -4.772 -4.849 -4.927 -5.006 -5.086 -5.167 -5.250 -5.334 -5.419 -5.505 -5.592 -5.681 -3.565 -3.121 -2.909 -2.805 -2.767 -2.774 -2.812 -2.873 -2.952 -3.045 -3.149 -3.262 -3.383 -3.512 -3.647 -3.937 -3.997 -4.059 -4.121 -4.185 -4.249 -4.314 -4.380 -4.447 -4.515 -4.584 -4.654 -4.724 -4.796 -4.869 -4.943 -5.019 -5.095 -5.173 -5.251 -5.331 99999.999 -3.141 -2.909 -2.793 -2.744 -2.740 -2.769 -2.821 -2.891 -2.973 -3.066 -3.168 -3.276 -3.391 -3.512 -3.772 -3.826 -3.881 -3.937 -3.994 -4.052 -4.110 -4.170 -4.230 -4.291 -4.353 -4.416 -4.480 -4.545 -4.611 -4.678 -4.747 -4.816 -4.886 -4.958 -5.031 PbO,aq PbO(0) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 2.000 Ref: Shock07 3 -2.000 1 1.000 17 1.000 2 18.506 16.894 15.600 14.541 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.506 16.894 15.600 14.541 13.663 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.506 16.894 15.600 14.541 13.663 12.925 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.506 16.895 15.600 14.542 13.663 12.925 12.298 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.506 16.895 15.601 14.542 13.664 12.926 12.299 11.759 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.507 16.896 15.601 14.543 13.665 12.927 12.300 11.760 11.290 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.508 16.897 15.602 14.544 13.666 12.928 12.301 11.762 11.292 10.877 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.509 16.898 15.604 14.546 13.668 12.930 12.303 11.764 11.295 10.880 10.506 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.511 16.900 15.606 14.548 13.670 12.932 12.306 11.767 11.298 10.885 10.511 10.165 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.513 16.903 15.609 14.551 13.673 12.936 12.309 11.771 11.303 10.890 10.519 10.174 9.846 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.516 16.907 15.613 14.555 13.677 12.940 12.314 11.776 11.309 10.898 10.528 10.187 9.863 9.551 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.520 16.911 15.618 14.560 13.682 12.945 12.320 11.783 11.317 10.907 10.539 10.202 9.885 9.576 9.284 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.523 16.914 15.621 14.563 13.686 12.950 12.324 11.788 11.323 10.914 10.548 10.214 9.901 9.597 9.281 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.526 16.919 15.626 14.568 13.691 12.955 12.331 11.795 11.331 10.923 10.560 10.230 9.923 9.627 9.310 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.530 16.923 15.631 14.573 13.697 12.961 12.337 11.802 11.338 10.932 10.571 10.245 9.944 9.657 9.351 10.267 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.533 16.928 15.635 14.578 13.702 12.966 12.343 11.808 11.346 10.941 10.582 10.260 9.964 9.685 9.394 9.600 9.857 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.537 16.932 15.640 14.583 13.707 12.971 12.348 11.815 11.353 10.949 10.593 10.273 9.983 9.712 9.435 9.441 9.515 9.665 9.867 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.540 16.936 15.644 14.587 13.711 12.977 12.354 11.821 11.360 10.958 10.603 10.286 10.000 9.737 9.474 9.376 9.391 9.442 9.537 9.662 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.543 16.940 15.648 14.592 13.716 12.981 12.359 11.827 11.367 10.965 10.612 10.298 10.016 9.759 9.510 9.346 9.333 9.342 9.377 9.440 9.521 9.597 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.546 16.943 15.653 14.596 13.720 12.986 12.364 11.833 11.373 10.973 10.621 10.310 10.031 9.780 9.541 9.331 9.304 9.291 9.295 9.319 9.360 9.414 9.467 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.548 16.947 15.657 14.600 13.725 12.991 12.369 11.838 11.380 10.980 10.630 10.320 10.045 9.798 9.570 9.324 9.289 9.263 9.250 9.250 9.265 9.292 9.328 9.365 9.395 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.551 16.950 15.660 14.604 13.729 12.995 12.374 11.844 11.386 10.988 10.638 10.331 10.058 9.815 9.594 9.323 9.282 9.248 9.224 9.210 9.207 9.215 9.233 9.257 9.283 9.307 9.324 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.553 16.954 15.664 14.608 13.733 13.000 12.379 11.849 11.392 10.994 10.646 10.340 10.070 9.830 9.616 9.326 9.280 9.242 9.210 9.187 9.172 9.167 9.170 9.180 9.196 9.215 9.234 9.250 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.556 16.957 15.668 14.612 13.737 13.004 12.384 11.854 11.398 11.001 10.654 10.349 10.081 9.844 9.634 9.330 9.282 9.239 9.203 9.174 9.151 9.136 9.128 9.128 9.133 9.144 9.158 9.173 9.188 9.202 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.558 16.960 15.671 14.616 13.741 13.008 12.388 11.859 11.403 11.007 10.661 10.358 10.091 9.856 9.649 9.336 9.286 9.241 9.201 9.167 9.139 9.117 9.101 9.092 9.089 9.091 9.098 9.108 9.121 9.135 9.150 99999.999 99999.999 99999.999 99999.999 99999.999 18.560 16.963 15.675 14.620 13.745 13.012 12.393 11.864 11.409 11.014 10.669 10.366 10.100 9.867 9.662 9.343 9.291 9.244 9.202 9.165 9.133 9.106 9.084 9.069 9.058 9.053 9.053 9.058 9.065 9.076 9.090 9.105 9.123 99999.999 99999.999 99999.999 18.562 16.966 15.678 14.623 13.749 13.016 12.397 11.869 11.414 11.020 10.675 10.374 10.109 9.877 9.674 9.350 9.298 9.249 9.205 9.166 9.130 9.100 9.074 9.054 9.038 9.027 9.021 9.019 9.022 9.028 9.038 9.050 9.066 9.085 99999.999 99999.999 18.564 16.969 15.681 14.626 13.752 13.020 12.401 11.873 11.419 11.025 10.682 10.381 10.117 9.886 9.683 9.358 9.305 9.255 9.210 9.169 9.131 9.098 9.069 9.045 9.025 9.009 8.998 8.991 8.989 8.990 8.995 9.004 9.016 9.031 9.051 9.074 18.566 16.972 15.684 14.630 13.756 13.024 12.405 11.878 11.424 11.031 10.689 10.388 10.125 9.894 9.693 9.366 9.312 9.262 9.216 9.173 9.134 9.099 9.067 9.040 9.017 8.997 8.982 8.971 8.964 8.961 8.961 8.966 8.974 8.986 9.001 9.020 18.578 16.994 15.711 14.658 13.786 13.056 12.440 11.916 11.468 11.080 10.744 10.451 10.195 9.970 9.774 9.451 9.396 9.345 9.296 9.249 9.206 9.164 9.125 9.089 9.054 9.022 8.991 8.963 8.937 8.913 8.891 8.871 8.853 8.838 8.824 8.812 18.582 17.010 15.730 14.680 13.810 13.082 12.468 11.947 11.501 11.118 10.787 10.500 10.249 10.030 9.839 9.526 9.473 9.423 9.375 9.330 9.287 9.246 9.208 9.171 9.136 9.103 9.072 9.043 9.015 8.988 8.963 8.939 8.917 8.895 8.875 8.856 18.581 17.019 15.744 14.697 13.828 13.102 12.490 11.971 11.528 11.149 10.821 10.538 10.293 10.079 9.893 9.589 9.538 9.489 9.443 9.400 9.359 9.320 9.283 9.247 9.214 9.183 9.153 9.124 9.097 9.072 9.047 9.024 9.002 8.981 8.961 8.942 18.574 17.024 15.754 14.709 13.842 13.117 12.507 11.990 11.550 11.173 10.849 10.570 10.328 10.119 9.937 9.642 9.592 9.545 9.501 9.459 9.420 9.382 9.347 9.314 9.282 9.252 9.224 9.197 9.172 9.148 9.125 9.103 9.082 9.063 9.044 9.026 18.564 17.026 15.761 14.718 13.853 13.130 12.521 12.005 11.567 11.193 10.871 10.595 10.357 10.151 9.973 9.686 9.638 9.593 9.550 9.510 9.472 9.436 9.402 9.370 9.340 9.312 9.285 9.260 9.236 9.214 9.192 9.172 9.153 9.135 9.118 9.102 18.551 17.025 15.764 14.725 13.861 13.139 12.532 12.018 11.581 11.209 10.890 10.616 10.381 10.178 10.004 9.723 9.677 9.633 9.591 9.552 9.516 9.481 9.449 9.419 9.390 9.363 9.338 9.314 9.292 9.271 9.251 9.232 9.215 9.198 9.183 9.168 18.536 17.022 15.766 14.729 13.867 13.147 12.540 12.028 11.593 11.222 10.905 10.634 10.401 10.201 10.029 9.755 9.709 9.667 9.627 9.589 9.553 9.520 9.489 9.460 9.433 9.407 9.383 9.361 9.340 9.320 9.301 9.284 9.268 9.253 9.239 9.225 99999.999 17.017 15.766 14.731 13.871 13.152 12.547 12.036 11.602 11.233 10.918 10.648 10.418 10.220 10.051 9.782 9.737 9.696 9.657 9.620 9.586 9.554 9.524 9.496 9.469 9.445 9.422 9.401 9.381 9.362 9.345 9.329 9.314 9.300 9.287 9.275 HPbO2- HPbO2(-1) P-T:All Charge =-1. Radius(Å) = 1.81 Alk. = 3.000 Ref: Shock07 3 -3.000 1 1.000 17 2.000 2 30.166 27.917 26.150 24.739 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.166 27.917 26.150 24.739 23.599 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.166 27.917 26.150 24.739 23.599 22.673 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.165 27.917 26.150 24.738 23.599 22.673 21.919 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.165 27.916 26.150 24.738 23.599 22.673 21.919 21.305 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.164 27.916 26.149 24.738 23.598 22.672 21.918 21.304 20.808 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.163 27.915 26.149 24.737 23.597 22.672 21.917 21.303 20.807 20.411 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.161 27.914 26.148 24.736 23.596 22.670 21.916 21.302 20.805 20.409 20.101 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.159 27.912 26.146 24.735 23.595 22.669 21.914 21.300 20.803 20.405 20.097 19.872 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.155 27.910 26.145 24.733 23.593 22.667 21.912 21.297 20.799 20.401 20.091 19.863 19.728 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.151 27.907 26.142 24.731 23.591 22.664 21.909 21.294 20.795 20.396 20.083 19.853 19.708 19.693 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.145 27.903 26.139 24.728 23.588 22.661 21.905 21.289 20.789 20.389 20.074 19.840 19.687 19.640 19.862 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.141 27.900 26.136 24.725 23.585 22.658 21.902 21.286 20.785 20.383 20.067 19.830 19.672 19.609 19.724 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.134 27.895 26.132 24.722 23.581 22.654 21.897 21.280 20.779 20.376 20.058 19.818 19.653 19.573 19.616 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.127 27.891 26.128 24.718 23.577 22.650 21.893 21.275 20.773 20.368 20.049 19.806 19.636 19.544 19.549 22.285 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.120 27.886 26.124 24.714 23.573 22.646 21.888 21.270 20.767 20.361 20.040 19.794 19.620 19.520 19.502 20.596 21.438 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.113 27.881 26.120 24.710 23.569 22.641 21.883 21.265 20.761 20.354 20.031 19.783 19.606 19.499 19.466 20.140 20.518 21.110 21.970 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.105 27.875 26.115 24.706 23.565 22.637 21.879 21.259 20.755 20.347 20.023 19.773 19.592 19.480 19.436 19.904 20.132 20.461 20.924 21.541 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.098 27.870 26.111 24.701 23.561 22.632 21.874 21.254 20.748 20.340 20.014 19.762 19.579 19.462 19.411 19.749 19.908 20.124 20.415 20.799 21.282 21.844 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.090 27.864 26.106 24.697 23.556 22.628 21.869 21.248 20.742 20.333 20.006 19.753 19.566 19.445 19.388 19.637 19.755 19.911 20.115 20.378 20.707 21.104 21.558 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.083 27.859 26.101 24.692 23.552 22.623 21.864 21.243 20.736 20.326 19.998 19.743 19.554 19.430 19.367 19.550 19.641 19.760 19.913 20.107 20.346 20.636 20.974 21.354 21.762 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.075 27.853 26.096 24.688 23.547 22.618 21.859 21.238 20.730 20.319 19.990 19.733 19.542 19.414 19.347 19.479 19.551 19.646 19.766 19.915 20.098 20.319 20.577 20.873 21.200 21.550 21.912 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.067 27.847 26.091 24.683 23.543 22.614 21.854 21.232 20.724 20.312 19.982 19.724 19.531 19.400 19.328 19.419 19.478 19.555 19.651 19.771 19.917 20.091 20.295 20.529 20.792 21.080 21.386 21.703 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.059 27.841 26.086 24.678 23.538 22.609 21.849 21.227 20.718 20.305 19.974 19.714 19.520 19.385 19.309 19.368 19.416 19.479 19.559 19.658 19.777 19.918 20.083 20.274 20.488 20.726 20.983 21.255 21.537 21.825 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 30.051 27.835 26.081 24.673 23.533 22.604 21.844 21.221 20.712 20.299 19.966 19.705 19.508 19.371 19.291 19.323 19.363 19.416 19.483 19.565 19.664 19.782 19.919 20.077 20.255 20.453 20.670 20.902 21.147 21.401 21.661 99999.999 99999.999 99999.999 99999.999 99999.999 30.043 27.829 26.076 24.668 23.528 22.599 21.838 21.215 20.706 20.292 19.959 19.696 19.497 19.357 19.273 19.284 19.316 19.361 19.417 19.487 19.572 19.671 19.787 19.920 20.071 20.238 20.423 20.622 20.835 21.058 21.289 21.525 21.765 99999.999 99999.999 99999.999 30.034 27.823 26.070 24.663 23.523 22.594 21.833 21.210 20.700 20.285 19.951 19.687 19.487 19.344 19.256 19.248 19.275 19.312 19.361 19.421 19.493 19.579 19.678 19.792 19.921 20.065 20.224 20.396 20.581 20.777 20.982 21.194 21.411 21.631 99999.999 99999.999 30.026 27.817 26.065 24.658 23.518 22.589 21.828 21.204 20.694 20.278 19.943 19.679 19.476 19.330 19.239 19.216 19.238 19.269 19.311 19.363 19.426 19.500 19.587 19.686 19.797 19.922 20.060 20.211 20.373 20.545 20.727 20.917 21.112 21.313 21.516 21.721 30.018 27.810 26.059 24.653 23.513 22.583 21.822 21.199 20.688 20.272 19.936 19.670 19.466 19.318 19.222 19.186 19.204 19.230 19.266 19.311 19.367 19.432 19.508 19.595 19.693 19.803 19.924 20.056 20.199 20.352 20.514 20.684 20.860 21.042 21.228 21.417 29.929 27.742 26.000 24.597 23.459 22.529 21.767 21.141 20.627 20.206 19.864 19.589 19.373 19.208 19.090 18.976 18.971 18.972 18.979 18.991 19.008 19.031 19.059 19.092 19.130 19.174 19.222 19.275 19.333 19.395 19.462 19.534 19.610 19.689 19.773 19.860 29.835 27.668 25.935 24.537 23.400 22.471 21.708 21.081 20.565 20.141 19.796 19.516 19.292 19.119 18.988 18.839 18.825 18.816 18.811 18.811 18.815 18.824 18.836 18.852 18.872 18.896 18.923 18.953 18.986 19.023 19.063 19.106 19.151 19.199 19.249 19.302 29.737 27.590 25.866 24.473 23.339 22.411 21.648 21.020 20.503 20.077 19.729 19.446 19.218 19.039 18.901 18.732 18.713 18.698 18.688 18.682 18.679 18.681 18.685 18.693 18.705 18.719 18.737 18.757 18.780 18.806 18.834 18.864 18.896 18.931 18.968 19.006 29.636 27.509 25.794 24.406 23.275 22.348 21.586 20.958 20.440 20.014 19.664 19.378 19.148 18.965 18.823 18.641 18.619 18.601 18.587 18.577 18.571 18.568 18.568 18.572 18.578 18.588 18.600 18.615 18.632 18.651 18.673 18.697 18.723 18.751 18.781 18.812 29.532 27.426 25.721 24.338 23.210 22.285 21.524 20.896 20.378 19.951 19.600 19.313 19.080 18.895 18.750 18.560 18.536 18.516 18.499 18.487 18.478 18.472 18.470 18.471 18.474 18.480 18.489 18.501 18.514 18.530 18.548 18.569 18.591 18.614 18.640 18.667 29.427 27.341 25.645 24.268 23.143 22.221 21.461 20.833 20.315 19.888 19.536 19.249 19.015 18.828 18.680 18.485 18.459 18.438 18.420 18.406 18.395 18.388 18.384 18.382 18.384 18.388 18.395 18.404 18.415 18.429 18.444 18.462 18.481 18.503 18.526 18.550 29.320 27.255 25.569 24.197 23.076 22.156 21.397 20.771 20.253 19.826 19.474 19.186 18.951 18.763 18.614 18.414 18.388 18.365 18.346 18.331 18.319 18.311 18.305 18.302 18.302 18.305 18.310 18.318 18.328 18.339 18.353 18.369 18.387 18.407 18.428 18.451 99999.999 27.168 25.492 24.126 23.009 22.091 21.334 20.709 20.192 19.764 19.412 19.124 18.889 18.700 18.550 18.347 18.320 18.297 18.277 18.261 18.248 18.239 18.232 18.229 18.228 18.229 18.233 18.240 18.248 18.259 18.272 18.287 18.303 18.321 18.341 18.363 Pb(HS)2,aq Pb(HS)2(0) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 2 1.000 17 2.000 6 -15.836 -14.710 -13.903 -13.318 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.836 -14.710 -13.903 -13.318 -12.905 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.836 -14.710 -13.902 -13.318 -12.905 -12.630 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.835 -14.709 -13.902 -13.317 -12.904 -12.629 -12.472 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.833 -14.707 -13.900 -13.316 -12.902 -12.627 -12.470 -12.417 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.831 -14.705 -13.898 -13.314 -12.900 -12.624 -12.467 -12.414 -12.458 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.827 -14.702 -13.895 -13.311 -12.896 -12.620 -12.462 -12.408 -12.451 -12.593 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.822 -14.698 -13.891 -13.306 -12.891 -12.615 -12.455 -12.400 -12.441 -12.580 -12.830 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.815 -14.692 -13.885 -13.300 -12.885 -12.607 -12.446 -12.389 -12.427 -12.563 -12.806 -13.184 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.806 -14.684 -13.877 -13.292 -12.876 -12.597 -12.434 -12.374 -12.409 -12.539 -12.774 -13.138 -13.676 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.795 -14.674 -13.868 -13.282 -12.864 -12.584 -12.419 -12.356 -12.386 -12.510 -12.734 -13.080 -13.587 -14.341 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.781 -14.662 -13.855 -13.269 -12.850 -12.567 -12.399 -12.332 -12.357 -12.473 -12.685 -13.010 -13.480 -14.165 -15.318 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.770 -14.652 -13.846 -13.259 -12.839 -12.555 -12.385 -12.314 -12.335 -12.445 -12.648 -12.957 -13.402 -14.041 -15.087 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.756 -14.639 -13.833 -13.245 -12.824 -12.538 -12.364 -12.290 -12.305 -12.407 -12.597 -12.886 -13.297 -13.877 -14.797 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.742 -14.627 -13.820 -13.232 -12.809 -12.521 -12.344 -12.266 -12.276 -12.370 -12.548 -12.820 -13.200 -13.729 -14.543 -15.783 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.728 -14.615 -13.808 -13.219 -12.795 -12.504 -12.325 -12.243 -12.248 -12.334 -12.502 -12.757 -13.110 -13.593 -14.317 -15.130 -15.657 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.716 -14.603 -13.797 -13.207 -12.781 -12.489 -12.307 -12.221 -12.220 -12.300 -12.459 -12.698 -13.027 -13.470 -14.114 -14.885 -15.229 -15.697 -16.455 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.704 -14.592 -13.786 -13.195 -12.768 -12.473 -12.289 -12.199 -12.194 -12.268 -12.417 -12.642 -12.949 -13.357 -13.932 -14.696 -14.986 -15.328 -15.763 -16.368 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.693 -14.582 -13.775 -13.183 -12.755 -12.459 -12.271 -12.178 -12.169 -12.236 -12.377 -12.589 -12.877 -13.254 -13.770 -14.536 -14.795 -15.087 -15.425 -15.836 -16.361 -17.046 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.682 -14.572 -13.765 -13.172 -12.743 -12.444 -12.254 -12.158 -12.144 -12.206 -12.338 -12.539 -12.810 -13.159 -13.625 -14.395 -14.633 -14.894 -15.186 -15.519 -15.910 -16.383 -16.960 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.672 -14.562 -13.755 -13.161 -12.731 -12.430 -12.238 -12.138 -12.120 -12.177 -12.302 -12.492 -12.748 -13.073 -13.496 -14.268 -14.490 -14.730 -14.992 -15.283 -15.609 -15.983 -16.417 -16.923 -17.507 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.662 -14.553 -13.745 -13.151 -12.719 -12.417 -12.222 -12.119 -12.097 -12.148 -12.267 -12.448 -12.690 -12.995 -13.382 -14.152 -14.360 -14.584 -14.826 -15.089 -15.377 -15.696 -16.054 -16.457 -16.911 -17.417 -17.972 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.653 -14.544 -13.736 -13.141 -12.708 -12.404 -12.206 -12.101 -12.075 -12.121 -12.233 -12.406 -12.636 -12.923 -13.280 -14.045 -14.242 -14.453 -14.678 -14.921 -15.183 -15.468 -15.779 -16.121 -16.498 -16.912 -17.361 -17.842 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.645 -14.536 -13.727 -13.131 -12.697 -12.391 -12.191 -12.083 -12.053 -12.095 -12.201 -12.365 -12.585 -12.858 -13.191 -13.946 -14.133 -14.333 -14.545 -14.772 -15.014 -15.275 -15.555 -15.858 -16.186 -16.539 -16.920 -17.325 -17.750 -18.190 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -15.637 -14.528 -13.719 -13.122 -12.686 -12.379 -12.177 -12.065 -12.032 -12.069 -12.170 -12.327 -12.538 -12.798 -13.112 -13.853 -14.032 -14.222 -14.423 -14.637 -14.864 -15.106 -15.363 -15.639 -15.933 -16.246 -16.580 -16.932 -17.301 -17.683 -18.072 99999.999 99999.999 99999.999 99999.999 99999.999 -15.629 -14.520 -13.710 -13.113 -12.676 -12.367 -12.163 -12.048 -12.012 -12.045 -12.140 -12.291 -12.493 -12.743 -13.041 -13.765 -13.937 -14.118 -14.310 -14.513 -14.727 -14.954 -15.194 -15.449 -15.718 -16.003 -16.303 -16.618 -16.946 -17.285 -17.632 -17.981 -18.330 99999.999 99999.999 99999.999 -15.622 -14.513 -13.703 -13.104 -12.666 -12.355 -12.149 -12.032 -11.992 -12.021 -12.111 -12.256 -12.451 -12.692 -12.978 -13.682 -13.847 -14.021 -14.205 -14.398 -14.602 -14.816 -15.042 -15.281 -15.531 -15.794 -16.070 -16.357 -16.655 -16.962 -17.276 -17.593 -17.910 -18.223 99999.999 99999.999 -15.616 -14.506 -13.695 -13.095 -12.656 -12.344 -12.136 -12.016 -11.973 -11.997 -12.083 -12.223 -12.411 -12.645 -12.921 -13.603 -13.763 -13.930 -14.106 -14.291 -14.485 -14.689 -14.904 -15.128 -15.364 -15.610 -15.866 -16.132 -16.407 -16.690 -16.979 -17.270 -17.563 -17.853 -18.138 -18.414 -15.610 -14.500 -13.688 -13.087 -12.647 -12.333 -12.123 -12.000 -11.954 -11.975 -12.056 -12.190 -12.373 -12.599 -12.867 -13.529 -13.682 -13.843 -14.013 -14.190 -14.376 -14.571 -14.776 -14.989 -15.212 -15.444 -15.685 -15.934 -16.191 -16.455 -16.724 -16.996 -17.269 -17.540 -17.808 -18.069 -15.574 -14.453 -13.632 -13.021 -12.568 -12.239 -12.011 -11.866 -11.792 -11.781 -11.824 -11.915 -12.048 -12.219 -12.424 -12.928 -13.044 -13.164 -13.289 -13.419 -13.554 -13.694 -13.839 -13.989 -14.143 -14.302 -14.466 -14.634 -14.806 -14.982 -15.161 -15.343 -15.528 -15.714 -15.902 -16.091 -15.575 -14.434 -13.600 -12.978 -12.513 -12.170 -11.926 -11.763 -11.667 -11.630 -11.644 -11.702 -11.799 -11.931 -12.092 -12.495 -12.588 -12.684 -12.784 -12.887 -12.995 -13.106 -13.220 -13.338 -13.460 -13.585 -13.714 -13.845 -13.980 -14.118 -14.259 -14.403 -14.550 -14.698 -14.850 -15.003 -15.605 -14.438 -13.588 -12.953 -12.475 -12.120 -11.862 -11.683 -11.570 -11.512 -11.502 -11.534 -11.602 -11.703 -11.831 -12.160 -12.236 -12.315 -12.398 -12.483 -12.572 -12.664 -12.759 -12.856 -12.957 -13.060 -13.166 -13.275 -13.387 -13.501 -13.618 -13.737 -13.859 -13.983 -14.109 -14.237 -15.658 -14.460 -13.592 -12.943 -12.453 -12.085 -11.814 -11.621 -11.492 -11.417 -11.388 -11.398 -11.443 -11.518 -11.620 -11.890 -11.954 -12.020 -12.090 -12.162 -12.237 -12.314 -12.394 -12.477 -12.562 -12.650 -12.740 -12.832 -12.927 -13.024 -13.124 -13.226 -13.330 -13.436 -13.544 -13.655 -15.730 -14.497 -13.610 -12.946 -12.443 -12.063 -11.780 -11.574 -11.432 -11.341 -11.296 -11.288 -11.313 -11.367 -11.446 -11.668 -11.722 -11.778 -11.837 -11.898 -11.962 -12.029 -12.097 -12.168 -12.242 -12.317 -12.395 -12.475 -12.557 -12.642 -12.728 -12.817 -12.907 -13.000 -13.095 -13.191 -15.817 -14.546 -13.638 -12.959 -12.443 -12.052 -11.757 -11.539 -11.384 -11.281 -11.221 -11.197 -11.205 -11.241 -11.301 -11.483 -11.528 -11.576 -11.626 -11.679 -11.733 -11.791 -11.850 -11.912 -11.976 -12.042 -12.110 -12.180 -12.252 -12.326 -12.403 -12.481 -12.561 -12.643 -12.727 -12.812 -15.917 -14.605 -13.676 -12.981 -12.453 -12.049 -11.743 -11.515 -11.348 -11.233 -11.159 -11.122 -11.116 -11.136 -11.180 -11.327 -11.365 -11.405 -11.448 -11.493 -11.540 -11.590 -11.642 -11.696 -11.752 -11.810 -11.870 -11.932 -11.996 -12.062 -12.130 -12.199 -12.271 -12.344 -12.420 -12.497 99999.999 -14.672 -13.722 -13.012 -12.470 -12.055 -11.738 -11.498 -11.321 -11.195 -11.110 -11.061 -11.041 -11.048 -11.077 -11.194 -11.226 -11.260 -11.296 -11.335 -11.376 -11.419 -11.464 -11.511 -11.561 -11.612 -11.666 -11.721 -11.778 -11.837 -11.898 -11.961 -12.025 -12.092 -12.160 -12.230 Pb(HS)2,aq Pb(HS)2(0) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 4 2.000 1 1.000 17 -4.000 31 2.000 4 288.361 261.924 238.976 218.909 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 288.361 261.924 238.976 218.909 201.193 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 288.365 261.927 238.979 218.912 201.196 185.406 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 288.372 261.934 238.985 218.918 201.202 185.412 171.211 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 288.384 261.945 238.996 218.928 201.212 185.422 171.221 158.336 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 288.403 261.963 239.013 218.945 201.228 185.438 171.238 158.353 146.561 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 288.431 261.990 239.039 218.970 201.252 185.463 171.263 158.380 146.589 135.695 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 288.472 262.028 239.075 219.005 201.287 185.497 171.298 158.417 146.630 135.741 125.564 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 288.527 262.081 239.125 219.053 201.335 185.545 171.347 158.469 146.686 135.804 125.640 116.000 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 288.602 262.151 239.192 219.118 201.398 185.609 171.412 158.537 146.760 135.888 125.741 116.133 106.831 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 288.699 262.242 239.279 219.202 201.481 185.691 171.497 158.626 146.856 135.996 125.870 116.299 107.073 97.825 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 288.823 262.360 239.391 219.310 201.587 185.797 171.605 158.738 146.977 136.132 126.031 116.505 107.364 98.311 88.417 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 288.919 262.450 239.477 219.393 201.668 185.879 171.687 158.825 147.070 136.235 126.152 116.658 107.575 98.644 89.192 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 289.057 262.579 239.600 219.512 201.784 185.994 171.805 158.947 147.201 136.380 126.321 116.869 107.859 99.074 90.019 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 289.192 262.707 239.722 219.629 201.899 186.108 171.921 159.068 147.329 136.521 126.484 117.069 108.124 99.460 90.686 69.567 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 289.327 262.834 239.843 219.745 202.013 186.221 172.035 159.186 147.455 136.659 126.642 117.260 108.372 99.810 91.257 74.508 69.347 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 289.461 262.960 239.962 219.860 202.125 186.333 172.148 159.303 147.578 136.794 126.795 117.443 108.606 100.131 91.757 76.007 72.195 67.757 62.275 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 289.594 263.084 240.080 219.974 202.236 186.443 172.259 159.417 147.699 136.925 126.943 117.619 108.826 100.427 92.203 76.917 73.534 69.904 65.875 61.263 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 289.725 263.208 240.198 220.087 202.346 186.552 172.369 159.531 147.818 137.054 127.087 117.787 109.034 100.701 92.603 77.591 74.419 71.129 67.654 63.906 59.796 55.281 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 289.856 263.331 240.314 220.199 202.455 186.660 172.478 159.642 147.935 137.180 127.227 117.949 109.231 100.955 92.964 78.136 75.093 71.990 68.792 65.453 61.921 58.151 54.125 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 289.986 263.452 240.430 220.310 202.563 186.766 172.585 159.752 148.050 137.303 127.364 118.106 109.418 101.192 93.290 78.598 75.644 72.661 69.629 66.519 63.303 59.949 56.434 52.753 48.925 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 290.115 263.573 240.544 220.420 202.670 186.872 172.691 159.861 148.164 137.424 127.497 118.257 109.596 101.413 93.587 79.004 76.114 73.216 70.295 67.332 64.310 61.207 58.006 54.695 51.276 47.763 44.189 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 290.242 263.693 240.658 220.528 202.776 186.976 172.796 159.968 148.275 137.543 127.626 118.402 109.766 101.619 93.856 79.367 76.528 73.693 70.852 67.992 65.100 62.161 59.164 56.098 52.958 49.749 46.484 43.185 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 290.369 263.812 240.770 220.636 202.881 187.080 172.900 160.074 148.385 137.660 127.753 118.544 109.928 101.813 94.102 79.698 76.899 74.114 71.334 68.549 65.751 62.929 60.072 57.174 54.230 51.238 48.204 45.140 42.063 38.993 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 290.496 263.930 240.882 220.744 202.985 187.182 173.003 160.178 148.494 137.775 127.877 118.681 110.084 101.996 94.327 80.003 77.237 74.492 71.760 69.035 66.307 63.571 60.817 58.041 55.237 52.403 49.541 46.658 43.762 40.869 37.993 99999.999 99999.999 99999.999 99999.999 99999.999 290.621 264.047 240.993 220.850 203.088 187.284 173.104 160.281 148.601 137.888 127.998 118.814 110.234 102.169 94.535 80.286 77.548 74.837 72.144 69.466 66.794 64.124 61.449 58.764 56.065 53.350 50.618 47.874 45.122 42.371 39.633 36.920 34.244 99999.999 99999.999 99999.999 290.745 264.164 241.103 220.955 203.190 187.385 173.205 160.383 148.706 137.999 128.117 118.944 110.378 102.333 94.728 80.551 77.838 75.154 72.495 69.855 67.229 64.611 61.998 59.384 56.766 54.142 51.512 48.875 46.237 43.602 40.978 38.375 35.801 33.267 99999.999 99999.999 290.869 264.279 241.212 221.060 203.291 187.484 173.304 160.484 148.810 138.108 128.234 119.071 110.518 102.490 94.909 80.801 78.109 75.449 72.818 70.211 67.622 65.048 62.484 59.928 57.375 54.823 52.272 49.721 47.174 44.633 42.103 39.592 37.106 34.654 32.242 29.880 290.992 264.394 241.321 221.164 203.392 187.583 173.403 160.584 148.913 138.216 128.349 119.195 110.654 102.642 95.082 81.037 78.364 75.726 73.119 70.539 67.982 65.444 62.922 60.412 57.912 55.418 52.932 50.451 47.977 45.512 43.061 40.627 38.216 35.835 33.490 31.186 292.180 265.504 242.368 222.163 204.358 188.528 174.341 161.529 149.879 139.218 129.404 120.320 111.870 103.972 96.556 82.929 80.368 77.855 75.386 72.960 70.573 68.224 65.910 63.630 61.381 59.161 56.970 54.807 52.669 50.557 48.469 46.406 44.367 42.353 40.363 38.399 293.308 266.554 243.356 223.104 205.263 189.409 175.208 162.394 150.754 140.114 130.333 121.294 112.901 105.073 97.741 84.339 81.833 79.379 76.974 74.617 72.304 70.033 67.803 65.612 63.458 61.339 59.254 57.201 55.180 53.188 51.226 49.291 47.384 45.503 43.648 41.818 294.386 267.555 244.296 223.996 206.119 190.239 176.022 163.200 151.562 140.933 131.172 122.163 113.808 106.027 98.752 85.492 83.021 80.603 78.237 75.919 73.649 71.423 69.241 67.099 64.997 62.933 60.904 58.911 56.950 55.022 53.125 51.257 49.418 47.607 45.823 44.065 295.426 268.517 245.198 224.850 206.936 191.028 176.792 163.960 152.318 141.693 131.945 122.955 114.627 106.879 99.643 86.483 84.034 81.641 79.300 77.010 74.768 72.572 70.420 68.311 66.242 64.212 62.219 60.263 58.341 56.452 54.596 52.770 50.974 49.206 47.466 45.753 296.435 269.447 246.066 225.670 207.719 191.784 177.527 164.681 153.032 142.407 132.665 123.688 115.378 107.654 100.447 87.358 84.927 82.551 80.229 77.958 75.735 73.560 71.430 69.343 67.297 65.291 63.324 61.393 59.497 57.636 55.807 54.009 52.242 50.504 48.794 47.112 297.420 270.351 246.907 226.464 208.475 192.511 178.232 165.371 153.712 143.084 133.344 124.373 116.076 108.369 101.183 88.148 85.729 83.366 81.058 78.801 76.593 74.433 72.319 70.248 68.220 66.231 64.282 62.369 60.493 58.651 56.842 55.064 53.318 51.601 49.913 48.253 298.384 271.233 247.726 227.233 209.208 193.214 178.912 166.034 154.364 143.730 133.988 125.021 116.731 109.036 101.865 88.871 86.462 84.109 81.810 79.564 77.368 75.219 73.117 71.059 69.043 67.068 65.132 63.233 61.371 59.543 57.749 55.987 54.256 52.555 50.883 49.238 99999.999 272.098 248.525 227.983 209.919 193.896 179.571 166.675 154.992 144.350 134.604 125.637 117.351 109.664 102.504 89.541 87.138 84.793 82.503 80.265 78.077 75.937 73.844 71.795 69.789 67.824 65.898 64.010 62.159 60.342 58.559 56.809 55.089 53.400 51.740 50.107 Pb(HS)3- Pb(HS)3(-1) P-T:All Charge =-1. 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-12.447 -12.588 -12.940 -13.019 -13.102 -13.187 -13.275 -13.366 -13.459 -13.554 -13.652 -13.753 -13.855 -13.960 -14.067 -14.177 -14.288 -14.402 -14.518 -14.636 -14.756 -14.878 -15.002 -17.044 -15.493 -14.448 -13.698 -13.151 -12.756 -12.477 -12.288 -12.172 -12.114 -12.105 -12.137 -12.203 -12.299 -12.421 -12.731 -12.802 -12.876 -12.953 -13.032 -13.114 -13.198 -13.284 -13.372 -13.463 -13.556 -13.652 -13.749 -13.849 -13.950 -14.054 -14.160 -14.268 -14.378 -14.489 -14.603 99999.999 -15.555 -14.481 -13.711 -13.149 -12.739 -12.447 -12.247 -12.118 -12.048 -12.025 -12.043 -12.094 -12.174 -12.279 -12.553 -12.616 -12.683 -12.752 -12.823 -12.897 -12.973 -13.052 -13.132 -13.215 -13.300 -13.388 -13.477 -13.568 -13.662 -13.757 -13.855 -13.954 -14.055 -14.159 -14.264 Pb(HS)3- Pb(HS)3(-1) P-T:All Charge =-1. Radius(Å) = 1.81 Alk. = 0.000 Ref: Shock07 4 3.000 1 1.000 17 -6.000 31 3.000 4 438.995 398.941 364.208 333.858 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 438.995 398.941 364.208 333.858 307.085 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 439.000 398.947 364.213 333.863 307.090 283.247 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 439.011 398.957 364.222 333.873 307.099 283.256 261.831 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 439.029 398.974 364.239 333.888 307.114 283.271 261.846 242.427 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 439.058 399.001 364.265 333.914 307.139 283.295 261.871 242.453 224.703 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 439.101 399.042 364.304 333.951 307.175 283.332 261.908 242.492 224.745 208.371 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 439.163 399.100 364.359 334.005 307.228 283.384 261.962 242.548 224.804 208.438 193.172 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 439.249 399.181 364.436 334.079 307.300 283.456 262.035 242.624 224.887 208.530 193.283 178.862 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 439.362 399.289 364.539 334.177 307.397 283.552 262.132 242.726 224.995 208.652 193.428 179.050 165.184 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 439.511 399.429 364.672 334.306 307.522 283.677 262.259 242.857 225.136 208.809 193.613 179.287 165.526 151.809 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 439.701 399.608 364.843 334.470 307.683 283.837 262.421 243.025 225.315 209.007 193.845 179.580 165.936 152.490 137.933 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 439.849 399.747 364.975 334.597 307.807 283.960 262.545 243.153 225.452 209.157 194.020 179.798 166.233 152.957 139.022 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 440.058 399.945 365.163 334.778 307.983 284.134 262.721 243.336 225.645 209.369 194.264 180.099 166.635 153.559 140.179 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 440.267 400.141 365.349 334.957 308.157 284.307 262.895 243.515 225.834 209.576 194.500 180.385 167.009 154.099 141.109 109.946 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 440.473 400.335 365.534 335.134 308.330 284.477 263.067 243.691 226.020 209.777 194.728 180.659 167.361 154.591 141.904 117.016 109.480 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 440.678 400.528 365.716 335.310 308.500 284.646 263.236 243.865 226.202 209.974 194.949 180.921 167.691 155.042 142.602 119.155 113.548 107.056 99.101 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 440.881 400.719 365.898 335.483 308.669 284.813 263.404 244.036 226.381 210.167 195.165 181.173 168.004 155.458 143.224 120.450 115.455 110.116 104.215 97.501 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 441.083 400.909 366.077 335.656 308.837 284.977 263.569 244.205 226.558 210.356 195.374 181.415 168.300 155.844 143.782 121.406 116.714 111.859 106.746 101.252 95.256 88.700 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 441.283 401.097 366.255 335.826 309.002 285.141 263.732 244.372 226.731 210.541 195.578 181.649 168.581 156.203 144.287 122.178 117.669 113.081 108.362 103.448 98.268 92.759 86.898 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 441.482 401.283 366.432 335.996 309.167 285.302 263.894 244.536 226.902 210.723 195.776 181.874 168.848 156.537 144.744 122.833 118.449 114.032 109.548 104.961 100.228 95.306 90.163 84.793 79.225 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 441.679 401.469 366.607 336.163 309.329 285.462 264.054 244.699 227.070 210.901 195.970 182.092 169.103 156.850 145.160 123.407 119.115 114.818 110.492 106.113 101.654 97.087 92.386 87.537 82.541 77.422 72.222 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 441.875 401.652 366.781 336.330 309.490 285.620 264.212 244.859 227.236 211.076 196.160 182.303 169.346 157.144 145.540 123.921 119.701 115.493 111.280 107.047 102.773 98.438 94.026 89.521 84.917 80.222 75.454 70.644 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 442.070 401.835 366.954 336.495 309.650 285.777 264.368 245.017 227.399 211.248 196.345 182.508 169.580 157.420 145.887 124.390 120.226 116.088 111.962 107.835 103.694 99.524 95.311 91.043 86.714 82.324 77.879 73.397 68.902 64.423 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 442.263 402.016 367.125 336.659 309.808 285.932 264.522 245.174 227.560 211.417 196.526 182.706 169.804 157.681 146.206 124.821 120.704 116.622 112.565 108.521 104.481 100.431 96.364 92.268 88.137 83.970 79.767 75.538 71.297 67.063 62.857 99999.999 99999.999 99999.999 99999.999 99999.999 442.455 402.196 367.295 336.821 309.966 286.086 264.675 245.328 227.719 211.583 196.704 182.900 170.019 157.928 146.501 125.222 121.145 117.110 113.108 109.131 105.169 101.213 97.256 93.289 89.307 85.307 81.287 77.254 73.214 69.180 65.167 61.193 57.275 99999.999 99999.999 99999.999 442.646 402.375 367.464 336.982 310.121 286.239 264.827 245.481 227.876 211.747 196.878 183.088 170.228 158.163 146.775 125.597 121.554 117.559 113.604 109.681 105.782 101.902 98.031 94.165 90.298 86.426 82.549 78.668 74.787 70.916 67.063 63.243 59.467 55.751 99999.999 99999.999 442.836 402.552 367.632 337.142 310.276 286.390 264.977 245.633 228.031 211.909 197.049 183.273 170.430 158.389 147.034 125.951 121.938 117.976 114.061 110.183 106.338 102.518 98.718 94.933 91.156 87.387 83.621 79.861 76.109 72.369 68.649 64.958 61.306 57.704 54.163 50.692 443.024 402.728 367.798 337.301 310.429 286.540 265.126 245.782 228.184 212.068 197.217 183.453 170.626 158.607 147.281 126.287 122.299 118.368 114.486 110.647 106.847 103.078 99.336 95.616 91.914 88.227 84.552 80.890 77.242 73.610 70.000 66.418 62.872 59.370 55.921 52.533 444.849 404.433 369.405 338.831 311.903 287.976 266.544 247.202 229.626 213.554 198.770 185.099 172.392 160.527 149.396 128.978 125.146 121.387 117.698 114.073 110.511 107.006 103.556 100.157 96.808 93.505 90.246 87.030 83.855 80.719 77.621 74.561 71.539 68.555 65.608 62.700 446.582 406.048 370.922 340.272 313.286 289.317 267.859 248.507 230.938 214.889 200.145 186.530 173.898 162.125 151.108 130.994 127.238 123.561 119.959 116.429 112.968 109.572 106.238 102.963 99.745 96.581 93.470 90.408 87.394 84.426 81.503 78.623 75.785 72.987 70.230 67.510 448.242 407.590 372.368 341.642 314.596 290.584 269.095 249.727 232.154 216.114 201.394 187.815 175.230 163.519 152.575 132.653 128.943 125.315 121.765 118.290 114.887 111.552 108.283 105.076 101.930 98.841 95.807 92.827 89.897 87.017 84.184 81.397 78.653 75.953 73.293 70.674 449.844 409.072 373.755 342.953 315.848 291.790 270.268 250.878 233.294 217.256 202.547 188.990 176.438 164.768 153.876 134.084 130.405 126.810 123.295 119.856 116.491 113.196 109.968 106.805 103.704 100.662 97.677 94.748 91.871 89.044 86.267 83.537 80.852 78.211 75.612 73.054 451.400 410.507 375.094 344.216 317.051 292.946 271.389 251.973 234.375 218.331 203.626 190.082 177.551 165.910 155.054 135.356 131.699 128.127 124.636 121.222 117.884 114.616 111.418 108.285 105.215 102.205 99.254 96.359 93.517 90.728 87.988 85.296 82.651 80.050 77.492 74.976 452.919 411.902 376.392 345.438 318.213 294.060 272.466 253.023 235.407 219.352 204.645 191.107 178.589 166.968 156.138 136.507 132.867 129.311 125.838 122.444 119.124 115.877 112.699 109.588 106.541 103.554 100.627 97.757 94.941 92.177 89.464 86.800 84.183 81.610 79.082 76.595 454.406 413.264 377.655 346.625 319.339 295.139 273.506 254.035 236.397 220.329 205.616 192.078 179.567 167.958 157.146 137.566 133.937 130.394 126.934 123.554 120.249 117.017 113.855 110.759 107.729 104.760 101.851 98.998 96.201 93.457 90.764 88.120 85.523 82.971 80.464 77.999 99999.999 414.599 378.889 347.781 320.435 296.186 274.515 255.013 237.352 221.269 206.545 193.004 180.495 168.894 158.094 138.549 134.929 131.396 127.946 124.576 121.282 118.061 114.911 111.828 108.810 105.854 102.958 100.120 97.337 94.607 91.928 89.299 86.718 84.182 81.690 79.241 PdCl+ PdCl+ P-T:All Charge = 1. Radius(Å) = 2.31 Alk. = 0.000 Ref: Shock07 2 1.000 3 1.000 39 -6.639 -6.099 -5.725 -5.464 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -6.639 -6.099 -5.725 -5.464 -5.287 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -6.639 -6.099 -5.725 -5.463 -5.287 -5.180 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -6.639 -6.099 -5.725 -5.463 -5.287 -5.179 -5.130 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -6.638 -6.098 -5.724 -5.462 -5.286 -5.178 -5.129 -5.132 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -6.637 -6.097 -5.723 -5.461 -5.285 -5.177 -5.128 -5.130 -5.182 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -6.636 -6.096 -5.722 -5.460 -5.283 -5.175 -5.125 -5.128 -5.178 -5.278 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -6.634 -6.094 -5.720 -5.458 -5.281 -5.172 -5.122 -5.123 -5.173 -5.271 -5.426 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -6.631 -6.092 -5.717 -5.455 -5.278 -5.169 -5.118 -5.118 -5.166 -5.262 -5.413 -5.631 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -6.628 -6.089 -5.714 -5.452 -5.274 -5.164 -5.112 -5.110 -5.157 -5.250 -5.396 -5.607 -5.901 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -6.623 -6.084 -5.710 -5.447 -5.268 -5.157 -5.104 -5.101 -5.145 -5.235 -5.376 -5.577 -5.856 -6.245 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -6.617 -6.079 -5.704 -5.441 -5.261 -5.149 -5.094 -5.089 -5.130 -5.216 -5.350 -5.540 -5.801 -6.163 -6.705 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 2 2.000 3 1.000 39 -11.819 -10.703 -9.910 -9.339 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -11.819 -10.703 -9.910 -9.339 -8.936 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -11.818 -10.703 -9.910 -9.338 -8.935 -8.669 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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-8.217 -8.290 -8.366 -8.444 -8.525 -8.607 -8.692 -8.779 -8.868 -8.958 -9.051 99999.999 -12.414 -11.016 -9.995 -9.228 -8.646 -8.205 -7.874 -7.631 -7.458 -7.343 -7.276 -7.250 -7.259 -7.298 -7.451 -7.493 -7.537 -7.584 -7.634 -7.687 -7.742 -7.800 -7.860 -7.923 -7.988 -8.056 -8.125 -8.197 -8.271 -8.347 -8.426 -8.506 -8.588 -8.673 -8.759 PdCl4-2 PdCl4-2 P-T:All Charge =-2. Radius(Å) = 3.00 Alk. = 0.000 Ref: Shock07 2 4.000 3 1.000 39 -17.526 -15.088 -13.268 -11.880 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -17.526 -15.088 -13.268 -11.880 -10.817 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -17.525 -15.087 -13.267 -11.879 -10.816 -10.010 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -17.454 -15.021 -13.204 -11.817 -10.754 -9.946 -9.348 -8.925 -8.657 -8.531 -8.547 -8.720 -9.087 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -17.426 -14.995 -13.178 -11.792 -10.729 -9.920 -9.320 -8.896 -8.624 -8.493 -8.500 -8.657 -8.995 -9.594 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -17.390 -14.961 -13.146 -11.760 -10.697 -9.888 -9.286 -8.859 -8.583 -8.444 -8.440 -8.579 -8.883 -9.417 -10.424 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -17.364 -14.935 -13.121 -11.736 -10.672 -9.863 -9.260 -8.830 -8.551 -8.408 -8.396 -8.521 -8.802 -9.293 -10.190 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -17.326 -14.900 -13.087 -11.701 -10.638 -9.827 -9.222 -8.790 -8.507 -8.357 -8.334 -8.441 -8.692 -9.128 -9.904 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -17.290 -14.865 -13.053 -11.668 -10.604 -9.793 -9.186 -8.751 -8.464 -8.308 -8.275 -8.366 -8.590 -8.978 -9.655 -10.989 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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99999.999 99999.999 -17.156 -14.734 -12.924 -11.541 -10.477 -9.662 -9.049 -8.604 -8.302 -8.125 -8.060 -8.100 -8.241 -8.491 -8.894 -9.554 -9.799 -10.080 -10.413 -10.822 -11.344 -12.018 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -17.126 -14.703 -12.894 -11.511 -10.446 -9.631 -9.017 -8.569 -8.264 -8.083 -8.011 -8.040 -8.166 -8.392 -8.749 -9.404 -9.625 -9.872 -10.154 -10.481 -10.868 -11.336 -11.905 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -17.096 -14.673 -12.864 -11.481 -10.416 -9.600 -8.985 -8.535 -8.227 -8.041 -7.964 -7.984 -8.096 -8.301 -8.619 -9.269 -9.472 -9.697 -9.947 -10.228 -10.548 -10.917 -11.346 -11.845 -12.415 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -17.067 -14.644 -12.835 -11.452 -10.387 -9.570 -8.953 -8.502 -8.191 -8.001 -7.918 -7.930 -8.031 -8.217 -8.502 -9.147 -9.336 -9.543 -9.771 -10.022 -10.302 -10.615 -10.967 -11.365 -11.813 -12.310 -12.851 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -17.039 -14.615 -12.807 -11.424 -10.359 -9.541 -8.923 -8.470 -8.156 -7.962 -7.873 -7.878 -7.968 -8.139 -8.398 -9.033 -9.211 -9.404 -9.615 -9.845 -10.098 -10.375 -10.680 -11.018 -11.390 -11.798 -12.241 -12.714 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -17.013 -14.588 -12.779 -11.396 -10.331 -9.512 -8.893 -8.438 -8.121 -7.924 -7.830 -7.829 -7.910 -8.068 -8.304 -8.928 -9.096 -9.278 -9.475 -9.689 -9.921 -10.172 -10.446 -10.744 -11.067 -11.417 -11.794 -12.194 -12.615 -13.049 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -16.987 -14.561 -12.752 -11.369 -10.303 -9.484 -8.863 -8.406 -8.087 -7.886 -7.788 -7.781 -7.854 -8.001 -8.220 -8.829 -8.988 -9.161 -9.347 -9.547 -9.763 -9.996 -10.246 -10.515 -10.805 -11.115 -11.446 -11.796 -12.163 -12.542 -12.930 99999.999 99999.999 99999.999 99999.999 99999.999 -16.962 -14.534 -12.726 -11.342 -10.276 -9.456 -8.835 -8.376 -8.054 -7.850 -7.748 -7.735 -7.801 -7.938 -8.144 -8.735 -8.888 -9.052 -9.228 -9.417 -9.620 -9.838 -10.070 -10.318 -10.583 -10.865 -11.162 -11.476 -11.803 -12.142 -12.488 -12.838 -13.188 99999.999 99999.999 99999.999 -16.937 -14.508 -12.699 -11.316 -10.250 -9.429 -8.806 -8.346 -8.022 -7.814 -7.708 -7.690 -7.750 -7.880 -8.075 -8.647 -8.793 -8.949 -9.117 -9.297 -9.489 -9.694 -9.912 -10.144 -10.389 -10.649 -10.922 -11.208 -11.506 -11.814 -12.129 -12.448 -12.768 -13.085 99999.999 99999.999 -16.914 -14.483 -12.674 -11.291 -10.224 -9.402 -8.778 -8.316 -7.990 -7.780 -7.670 -7.647 -7.702 -7.824 -8.010 -8.563 -8.702 -8.853 -9.013 -9.185 -9.368 -9.562 -9.768 -9.986 -10.216 -10.458 -10.712 -10.977 -11.253 -11.536 -11.827 -12.121 -12.418 -12.713 -13.003 -13.287 -16.891 -14.459 -12.649 -11.265 -10.198 -9.376 -8.751 -8.287 -7.959 -7.746 -7.632 -7.605 -7.655 -7.771 -7.950 -8.482 -8.617 -8.761 -8.915 -9.080 -9.254 -9.439 -9.635 -9.842 -10.059 -10.287 -10.526 -10.774 -11.031 -11.296 -11.567 -11.842 -12.119 -12.396 -12.671 -12.940 -16.706 -14.244 -12.425 -11.037 -9.965 -9.137 -8.502 -8.024 -7.677 -7.440 -7.297 -7.235 -7.243 -7.313 -7.436 -7.826 -7.925 -8.031 -8.143 -8.262 -8.388 -8.520 -8.658 -8.802 -8.953 -9.109 -9.271 -9.438 -9.611 -9.788 -9.970 -10.155 -10.344 -10.536 -10.730 -10.926 -16.582 -14.077 -12.242 -10.845 -9.767 -8.932 -8.289 -7.800 -7.439 -7.184 -7.019 -6.932 -6.911 -6.947 -7.034 -7.335 -7.414 -7.498 -7.588 -7.683 -7.783 -7.888 -7.999 -8.114 -8.234 -8.358 -8.487 -8.620 -8.757 -8.899 -9.044 -9.192 -9.345 -9.500 -9.658 -9.819 -16.508 -13.947 -12.091 -10.683 -9.597 -8.755 -8.104 -7.606 -7.233 -6.964 -6.782 -6.675 -6.632 -6.644 -6.703 -6.941 -7.006 -7.076 -7.150 -7.229 -7.313 -7.401 -7.494 -7.590 -7.691 -7.796 -7.905 -8.017 -8.133 -8.252 -8.375 -8.501 -8.630 -8.763 -8.898 -9.036 -16.473 -13.848 -11.966 -10.545 -9.450 -8.601 -7.942 -7.436 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-9.022 -8.139 -7.452 -6.917 -6.505 -6.192 -5.959 -5.795 -5.688 -5.629 -5.612 -5.682 -5.710 -5.743 -5.779 -5.820 -5.864 -5.911 -5.962 -6.017 -6.074 -6.135 -6.198 -6.264 -6.333 -6.405 -6.479 -6.556 -6.636 -6.718 -6.802 -6.889 PdO,aq PdO(AQ) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 3 -2.000 1 1.000 39 1.000 2 2.303 2.190 2.119 2.077 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.303 2.190 2.119 2.077 2.054 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.302 2.190 2.118 2.076 2.054 2.043 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.302 2.189 2.118 2.076 2.054 2.043 2.038 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.301 2.188 2.117 2.075 2.053 2.042 2.037 2.033 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.299 2.186 2.115 2.074 2.052 2.041 2.037 2.032 2.025 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.296 2.184 2.113 2.072 2.050 2.040 2.036 2.032 2.025 2.010 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.292 2.180 2.110 2.069 2.048 2.038 2.034 2.031 2.025 2.011 1.983 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.287 2.175 2.105 2.065 2.044 2.035 2.032 2.030 2.025 2.012 1.986 1.939 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.279 2.168 2.099 2.060 2.040 2.032 2.029 2.028 2.024 2.013 1.989 1.946 1.880 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.269 2.160 2.091 2.053 2.034 2.027 2.026 2.026 2.024 2.015 1.994 1.955 1.895 1.826 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.257 2.148 2.081 2.044 2.026 2.020 2.021 2.023 2.023 2.017 2.000 1.967 1.913 1.841 1.824 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.247 2.139 2.073 2.037 2.020 2.015 2.017 2.020 2.022 2.018 2.004 1.975 1.927 1.858 1.771 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.233 2.127 2.062 2.027 2.011 2.008 2.011 2.017 2.020 2.019 2.009 1.986 1.947 1.886 1.776 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.219 2.114 2.050 2.016 2.002 2.001 2.006 2.013 2.018 2.020 2.013 1.997 1.966 1.916 1.811 4.762 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.205 2.101 2.039 2.006 1.993 1.993 2.000 2.008 2.016 2.020 2.018 2.006 1.983 1.944 1.855 3.111 3.904 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.191 2.088 2.027 1.996 1.984 1.986 1.994 2.004 2.014 2.020 2.021 2.014 1.999 1.970 1.900 2.709 3.048 3.578 4.296 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.177 2.075 2.016 1.986 1.975 1.978 1.987 2.000 2.011 2.020 2.024 2.022 2.013 1.995 1.944 2.528 2.723 3.005 3.400 3.898 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.163 2.062 2.004 1.975 1.966 1.970 1.981 1.995 2.009 2.020 2.026 2.028 2.026 2.017 1.984 2.427 2.557 2.735 2.974 3.285 3.660 4.061 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.148 2.049 1.992 1.965 1.957 1.962 1.975 1.990 2.006 2.019 2.028 2.034 2.037 2.036 2.019 2.364 2.459 2.583 2.744 2.951 3.206 3.502 3.820 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.134 2.036 1.981 1.954 1.948 1.955 1.968 1.986 2.003 2.018 2.030 2.039 2.046 2.052 2.049 2.322 2.395 2.488 2.605 2.752 2.932 3.147 3.390 3.650 3.911 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.120 2.024 1.969 1.944 1.939 1.947 1.962 1.981 1.999 2.016 2.031 2.043 2.054 2.066 2.074 2.293 2.352 2.425 2.514 2.624 2.758 2.918 3.102 3.308 3.527 3.750 3.967 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.106 2.011 1.957 1.933 1.930 1.939 1.955 1.976 1.996 2.015 2.032 2.046 2.061 2.078 2.095 2.273 2.322 2.381 2.452 2.538 2.642 2.764 2.906 3.068 3.245 3.434 3.629 3.823 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.091 1.998 1.946 1.923 1.920 1.931 1.949 1.970 1.992 2.013 2.032 2.049 2.067 2.087 2.110 2.259 2.301 2.350 2.409 2.478 2.561 2.657 2.770 2.898 3.041 3.197 3.363 3.535 3.710 3.885 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 2.077 1.985 1.934 1.913 1.911 1.923 1.942 1.965 1.989 2.011 2.032 2.051 2.071 2.094 2.122 2.250 2.286 2.328 2.377 2.435 2.503 2.581 2.672 2.775 2.892 3.020 3.160 3.308 3.462 3.621 3.783 99999.999 99999.999 99999.999 99999.999 99999.999 2.063 1.972 1.922 1.902 1.902 1.914 1.935 1.960 1.985 2.009 2.031 2.053 2.075 2.100 2.131 2.243 2.275 2.312 2.354 2.403 2.460 2.525 2.600 2.685 2.781 2.888 3.004 3.130 3.264 3.404 3.550 3.700 3.854 99999.999 99999.999 99999.999 2.049 1.959 1.911 1.891 1.892 1.906 1.928 1.954 1.981 2.007 2.031 2.054 2.077 2.104 2.136 2.239 2.267 2.300 2.337 2.380 2.429 2.484 2.547 2.618 2.698 2.787 2.886 2.992 3.107 3.230 3.358 3.492 3.632 3.776 99999.999 99999.999 2.034 1.946 1.899 1.881 1.883 1.898 1.921 1.948 1.977 2.004 2.030 2.054 2.079 2.107 2.140 2.236 2.262 2.292 2.325 2.363 2.405 2.453 2.507 2.568 2.635 2.711 2.794 2.885 2.984 3.090 3.202 3.321 3.445 3.575 3.711 3.852 2.020 1.933 1.887 1.870 1.873 1.890 1.914 1.943 1.973 2.001 2.029 2.055 2.081 2.110 2.143 2.235 2.259 2.286 2.316 2.350 2.387 2.429 2.476 2.529 2.587 2.652 2.723 2.801 2.886 2.978 3.076 3.180 3.290 3.406 3.528 3.655 1.876 1.802 1.769 1.763 1.778 1.805 1.841 1.882 1.925 1.967 2.009 2.049 2.088 2.127 2.167 2.252 2.270 2.289 2.309 2.329 2.349 2.370 2.393 2.415 2.439 2.464 2.490 2.517 2.546 2.576 2.608 2.641 2.676 2.713 2.752 2.793 1.731 1.671 1.649 1.655 1.680 1.717 1.764 1.815 1.869 1.924 1.978 2.030 2.081 2.131 2.181 2.279 2.298 2.318 2.338 2.357 2.377 2.397 2.416 2.436 2.455 2.475 2.495 2.514 2.534 2.553 2.573 2.592 2.612 2.632 2.652 2.672 1.584 1.539 1.530 1.546 1.581 1.628 1.683 1.744 1.808 1.873 1.938 2.001 2.063 2.124 2.182 2.297 2.320 2.342 2.364 2.386 2.408 2.429 2.450 2.471 2.492 2.512 2.532 2.552 2.571 2.590 2.608 2.626 2.644 2.661 2.678 2.694 1.438 1.407 1.409 1.437 1.481 1.537 1.601 1.671 1.743 1.818 1.892 1.965 2.036 2.106 2.175 2.306 2.332 2.357 2.382 2.407 2.431 2.455 2.479 2.502 2.525 2.548 2.570 2.592 2.613 2.633 2.654 2.673 2.692 2.711 2.728 2.746 1.291 1.275 1.289 1.327 1.380 1.445 1.518 1.595 1.676 1.758 1.841 1.923 2.003 2.082 2.158 2.306 2.335 2.363 2.391 2.418 2.446 2.473 2.499 2.525 2.551 2.576 2.601 2.625 2.648 2.671 2.694 2.716 2.737 2.758 2.778 2.797 1.145 1.143 1.169 1.216 1.279 1.353 1.433 1.518 1.607 1.696 1.787 1.876 1.965 2.051 2.136 2.298 2.330 2.361 2.392 2.422 2.452 2.482 2.511 2.539 2.568 2.595 2.623 2.649 2.676 2.701 2.726 2.751 2.774 2.798 2.820 2.842 0.999 1.012 1.048 1.106 1.178 1.260 1.348 1.440 1.536 1.632 1.730 1.826 1.922 2.016 2.108 2.284 2.318 2.352 2.386 2.419 2.451 2.483 2.515 2.546 2.577 2.607 2.637 2.666 2.694 2.722 2.750 2.777 2.803 2.828 2.853 2.877 99999.999 0.881 0.929 0.996 1.076 1.166 1.262 1.361 1.463 1.567 1.670 1.774 1.876 1.976 2.075 2.265 2.301 2.338 2.373 2.409 2.444 2.478 2.512 2.546 2.579 2.611 2.643 2.675 2.705 2.736 2.765 2.794 2.823 2.850 2.877 2.904 PdOH+ Pd(OH)+ P-T:All Charge = 1. Radius(Å) = 2.31 Alk. = 0.000 Ref: Shock07 3 -1.000 1 1.000 2 1.000 39 1.103 0.995 0.902 0.825 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.103 0.995 0.902 0.825 0.760 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.103 0.995 0.902 0.825 0.760 0.704 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.103 0.994 0.901 0.824 0.759 0.703 0.653 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.102 0.994 0.901 0.823 0.759 0.703 0.653 0.605 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.100 0.992 0.899 0.822 0.758 0.702 0.652 0.605 0.558 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.098 0.990 0.898 0.821 0.756 0.701 0.651 0.604 0.558 0.509 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.094 0.987 0.895 0.818 0.754 0.699 0.649 0.603 0.557 0.509 0.456 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.090 0.983 0.891 0.815 0.751 0.696 0.647 0.601 0.556 0.509 0.457 0.396 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.084 0.978 0.886 0.810 0.747 0.693 0.645 0.599 0.555 0.508 0.458 0.398 0.331 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.076 0.970 0.880 0.805 0.742 0.689 0.641 0.596 0.553 0.508 0.459 0.402 0.337 0.277 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.065 0.961 0.871 0.797 0.735 0.683 0.636 0.592 0.550 0.507 0.460 0.406 0.344 0.280 0.276 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.057 0.954 0.865 0.791 0.730 0.678 0.632 0.589 0.548 0.506 0.460 0.409 0.350 0.286 0.226 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.045 0.943 0.855 0.783 0.722 0.671 0.626 0.585 0.545 0.504 0.461 0.413 0.359 0.298 0.216 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.033 0.932 0.846 0.774 0.715 0.665 0.621 0.580 0.541 0.502 0.461 0.417 0.367 0.311 0.228 2.338 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.022 0.922 0.836 0.765 0.707 0.658 0.615 0.576 0.538 0.500 0.461 0.420 0.375 0.324 0.249 1.107 1.690 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.010 0.911 0.826 0.757 0.699 0.651 0.609 0.571 0.534 0.498 0.461 0.422 0.381 0.337 0.271 0.804 1.048 1.437 1.979 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.998 0.901 0.817 0.748 0.692 0.644 0.603 0.566 0.530 0.496 0.460 0.424 0.387 0.348 0.294 0.664 0.802 1.004 1.293 1.668 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.986 0.890 0.807 0.739 0.684 0.637 0.597 0.561 0.527 0.493 0.459 0.426 0.392 0.358 0.314 0.583 0.672 0.797 0.969 1.197 1.477 1.786 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.974 0.879 0.798 0.731 0.676 0.630 0.591 0.556 0.523 0.490 0.458 0.427 0.396 0.367 0.332 0.529 0.592 0.677 0.790 0.938 1.125 1.346 1.588 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.962 0.868 0.788 0.722 0.668 0.623 0.585 0.551 0.519 0.487 0.457 0.427 0.399 0.374 0.347 0.492 0.538 0.599 0.679 0.782 0.911 1.068 1.249 1.446 1.648 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.950 0.858 0.778 0.713 0.660 0.616 0.579 0.545 0.514 0.484 0.455 0.427 0.401 0.379 0.359 0.465 0.500 0.546 0.605 0.680 0.773 0.887 1.021 1.173 1.338 1.509 1.679 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.938 0.847 0.768 0.704 0.652 0.609 0.573 0.540 0.510 0.481 0.453 0.427 0.403 0.383 0.368 0.445 0.472 0.507 0.552 0.609 0.679 0.764 0.865 0.982 1.112 1.253 1.401 1.550 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.926 0.836 0.759 0.695 0.644 0.602 0.566 0.535 0.506 0.478 0.451 0.426 0.404 0.386 0.374 0.429 0.450 0.478 0.513 0.557 0.611 0.677 0.755 0.845 0.948 1.062 1.185 1.314 1.446 1.580 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.914 0.825 0.749 0.687 0.636 0.595 0.560 0.529 0.501 0.474 0.449 0.425 0.404 0.387 0.378 0.417 0.434 0.456 0.484 0.519 0.561 0.613 0.674 0.745 0.827 0.919 1.019 1.128 1.242 1.361 1.483 99999.999 99999.999 99999.999 99999.999 99999.999 0.902 0.815 0.739 0.678 0.628 0.587 0.554 0.524 0.497 0.471 0.446 0.423 0.403 0.388 0.379 0.407 0.420 0.438 0.461 0.489 0.523 0.564 0.613 0.670 0.736 0.810 0.892 0.983 1.080 1.182 1.290 1.401 1.515 99999.999 99999.999 99999.999 0.890 0.804 0.729 0.669 0.620 0.580 0.547 0.518 0.492 0.467 0.444 0.421 0.402 0.388 0.380 0.399 0.410 0.424 0.443 0.466 0.493 0.527 0.566 0.612 0.666 0.726 0.794 0.869 0.951 1.038 1.131 1.229 1.331 1.436 99999.999 99999.999 0.878 0.793 0.719 0.660 0.612 0.573 0.541 0.513 0.487 0.463 0.441 0.420 0.401 0.387 0.379 0.392 0.401 0.413 0.428 0.447 0.470 0.497 0.529 0.567 0.611 0.661 0.717 0.779 0.848 0.922 1.002 1.087 1.176 1.270 1.368 1.469 0.866 0.782 0.710 0.651 0.604 0.566 0.534 0.507 0.482 0.460 0.438 0.417 0.399 0.386 0.377 0.386 0.394 0.404 0.416 0.432 0.451 0.474 0.500 0.532 0.568 0.609 0.656 0.708 0.765 0.828 0.897 0.970 1.048 1.130 1.216 1.307 0.744 0.673 0.611 0.560 0.521 0.491 0.467 0.448 0.431 0.417 0.404 0.391 0.380 0.371 0.364 0.361 0.362 0.364 0.366 0.370 0.374 0.379 0.385 0.391 0.399 0.408 0.418 0.429 0.442 0.456 0.471 0.488 0.506 0.526 0.548 0.571 0.622 0.563 0.511 0.469 0.437 0.414 0.397 0.385 0.376 0.369 0.363 0.358 0.354 0.350 0.348 0.349 0.350 0.351 0.353 0.355 0.357 0.359 0.362 0.365 0.368 0.371 0.375 0.379 0.383 0.387 0.392 0.397 0.402 0.408 0.413 0.419 0.498 0.453 0.410 0.377 0.353 0.336 0.326 0.320 0.317 0.317 0.317 0.319 0.321 0.324 0.327 0.336 0.339 0.341 0.343 0.346 0.349 0.351 0.354 0.357 0.360 0.363 0.365 0.368 0.371 0.374 0.376 0.379 0.381 0.384 0.386 0.388 0.374 0.342 0.309 0.284 0.267 0.257 0.253 0.253 0.256 0.262 0.269 0.276 0.284 0.293 0.302 0.320 0.324 0.328 0.332 0.336 0.340 0.343 0.347 0.351 0.355 0.359 0.362 0.366 0.369 0.372 0.375 0.378 0.381 0.383 0.385 0.387 0.250 0.231 0.208 0.191 0.181 0.178 0.179 0.185 0.194 0.205 0.217 0.230 0.244 0.258 0.272 0.300 0.305 0.311 0.316 0.322 0.327 0.333 0.338 0.343 0.348 0.353 0.358 0.363 0.367 0.371 0.375 0.379 0.383 0.386 0.389 0.392 0.126 0.120 0.107 0.098 0.095 0.098 0.105 0.116 0.130 0.146 0.164 0.182 0.201 0.220 0.239 0.275 0.283 0.290 0.297 0.304 0.311 0.318 0.325 0.331 0.338 0.344 0.350 0.356 0.362 0.368 0.373 0.378 0.383 0.388 0.392 0.396 0.003 0.010 0.006 0.005 0.009 0.018 0.031 0.047 0.066 0.087 0.109 0.132 0.156 0.179 0.202 0.248 0.257 0.266 0.274 0.283 0.291 0.300 0.308 0.316 0.324 0.332 0.339 0.347 0.354 0.361 0.368 0.374 0.380 0.386 0.392 0.397 99999.999 -0.100 -0.095 -0.088 -0.077 -0.062 -0.044 -0.022 0.001 0.027 0.053 0.081 0.109 0.136 0.164 0.218 0.228 0.238 0.249 0.259 0.269 0.279 0.288 0.298 0.307 0.316 0.325 0.334 0.342 0.350 0.358 0.366 0.374 0.381 0.388 0.394 PdSO4,aq Pd(SO4)(AQ) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 2 1.000 4 1.000 39 -2.354 -2.397 -2.508 -2.652 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.354 -2.397 -2.508 -2.652 -2.821 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.353 -2.397 -2.507 -2.652 -2.821 -3.014 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.353 -2.396 -2.507 -2.651 -2.820 -3.014 -3.235 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.351 -2.395 -2.506 -2.650 -2.819 -3.012 -3.233 -3.486 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.350 -2.394 -2.505 -2.649 -2.818 -3.011 -3.231 -3.483 -3.775 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.347 -2.392 -2.503 -2.647 -2.815 -3.008 -3.227 -3.478 -3.768 -4.110 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.343 -2.390 -2.501 -2.645 -2.812 -3.004 -3.222 -3.472 -3.759 -4.097 -4.508 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.338 -2.386 -2.498 -2.641 -2.808 -2.998 -3.215 -3.462 -3.747 -4.081 -4.484 -4.991 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.331 -2.381 -2.493 -2.636 -2.802 -2.991 -3.206 -3.450 -3.731 -4.059 -4.454 -4.945 -5.581 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.322 -2.375 -2.488 -2.630 -2.795 -2.982 -3.194 -3.435 -3.711 -4.032 -4.415 -4.888 -5.493 -6.308 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.311 -2.368 -2.481 -2.623 -2.786 -2.971 -3.179 -3.416 -3.685 -3.998 -4.368 -4.818 -5.386 -6.140 -7.281 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.303 -2.363 -2.477 -2.618 -2.780 -2.962 -3.168 -3.401 -3.666 -3.972 -4.332 -4.767 -5.308 -6.017 -7.092 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.291 -2.355 -2.470 -2.610 -2.771 -2.951 -3.153 -3.381 -3.640 -3.937 -4.284 -4.697 -5.203 -5.854 -6.822 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.280 -2.348 -2.464 -2.603 -2.762 -2.939 -3.138 -3.362 -3.615 -3.904 -4.238 -4.631 -5.106 -5.704 -6.572 -6.460 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.270 -2.342 -2.458 -2.597 -2.754 -2.929 -3.124 -3.343 -3.591 -3.872 -4.194 -4.570 -5.016 -5.567 -6.344 -6.627 -6.760 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.260 -2.336 -2.452 -2.591 -2.746 -2.919 -3.111 -3.326 -3.568 -3.841 -4.153 -4.512 -4.933 -5.442 -6.137 -6.583 -6.760 -6.958 -7.327 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.251 -2.330 -2.447 -2.585 -2.739 -2.909 -3.098 -3.309 -3.545 -3.812 -4.114 -4.458 -4.855 -5.327 -5.950 -6.489 -6.681 -6.880 -7.109 -7.440 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.242 -2.325 -2.442 -2.579 -2.732 -2.900 -3.086 -3.293 -3.524 -3.784 -4.077 -4.407 -4.784 -5.222 -5.782 -6.386 -6.579 -6.779 -6.991 -7.235 -7.550 -7.994 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.234 -2.320 -2.438 -2.574 -2.725 -2.891 -3.074 -3.277 -3.504 -3.757 -4.041 -4.359 -4.717 -5.127 -5.633 -6.283 -6.473 -6.669 -6.874 -7.095 -7.345 -7.647 -8.032 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.226 -2.315 -2.434 -2.570 -2.719 -2.883 -3.063 -3.262 -3.484 -3.732 -4.008 -4.314 -4.656 -5.041 -5.501 -6.185 -6.369 -6.559 -6.758 -6.967 -7.192 -7.442 -7.732 -8.078 -8.490 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.219 -2.311 -2.430 -2.565 -2.713 -2.875 -3.052 -3.248 -3.465 -3.707 -3.976 -4.272 -4.599 -4.963 -5.384 -6.090 -6.268 -6.453 -6.645 -6.845 -7.056 -7.282 -7.530 -7.807 -8.123 -8.482 -8.885 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.212 -2.307 -2.427 -2.561 -2.708 -2.867 -3.042 -3.234 -3.447 -3.684 -3.945 -4.232 -4.547 -4.892 -5.282 -6.000 -6.172 -6.351 -6.536 -6.728 -6.929 -7.140 -7.365 -7.608 -7.873 -8.165 -8.485 -8.831 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.206 -2.304 -2.424 -2.557 -2.703 -2.860 -3.032 -3.221 -3.430 -3.661 -3.916 -4.195 -4.498 -4.828 -5.193 -5.914 -6.081 -6.253 -6.432 -6.616 -6.809 -7.009 -7.220 -7.442 -7.679 -7.932 -8.202 -8.491 -8.795 -9.110 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.199 -2.300 -2.421 -2.554 -2.698 -2.853 -3.023 -3.208 -3.413 -3.639 -3.888 -4.159 -4.453 -4.770 -5.115 -5.832 -5.994 -6.160 -6.332 -6.511 -6.695 -6.887 -7.086 -7.295 -7.513 -7.742 -7.983 -8.235 -8.498 -8.768 -9.043 99999.999 99999.999 99999.999 99999.999 99999.999 -2.194 -2.298 -2.418 -2.551 -2.693 -2.847 -3.014 -3.196 -3.397 -3.618 -3.861 -4.126 -4.411 -4.718 -5.047 -5.754 -5.911 -6.072 -6.238 -6.410 -6.588 -6.772 -6.962 -7.160 -7.365 -7.578 -7.798 -8.027 -8.263 -8.504 -8.748 -8.991 -9.230 99999.999 99999.999 99999.999 -2.188 -2.295 -2.416 -2.548 -2.689 -2.841 -3.005 -3.184 -3.382 -3.598 -3.836 -4.094 -4.372 -4.669 -4.986 -5.680 -5.831 -5.987 -6.148 -6.314 -6.485 -6.662 -6.845 -7.034 -7.229 -7.430 -7.636 -7.849 -8.066 -8.287 -8.510 -8.731 -8.949 -9.159 99999.999 99999.999 -2.183 -2.293 -2.414 -2.545 -2.685 -2.835 -2.997 -3.173 -3.367 -3.579 -3.811 -4.064 -4.335 -4.624 -4.932 -5.608 -5.755 -5.906 -6.062 -6.223 -6.388 -6.559 -6.734 -6.916 -7.102 -7.293 -7.490 -7.690 -7.894 -8.100 -8.308 -8.514 -8.717 -8.914 -9.102 -9.278 -2.179 -2.291 -2.413 -2.543 -2.681 -2.830 -2.989 -3.163 -3.352 -3.560 -3.788 -4.034 -4.299 -4.582 -4.882 -5.540 -5.682 -5.829 -5.980 -6.135 -6.295 -6.460 -6.629 -6.804 -6.983 -7.166 -7.354 -7.545 -7.738 -7.934 -8.130 -8.325 -8.517 -8.704 -8.884 -9.054 -2.152 -2.286 -2.410 -2.533 -2.659 -2.791 -2.929 -3.076 -3.235 -3.406 -3.591 -3.791 -4.004 -4.229 -4.467 -4.980 -5.090 -5.201 -5.316 -5.433 -5.552 -5.675 -5.800 -5.928 -6.059 -6.193 -6.329 -6.467 -6.608 -6.750 -6.894 -7.039 -7.185 -7.331 -7.476 -7.621 -2.155 -2.305 -2.428 -2.544 -2.659 -2.775 -2.896 -3.022 -3.155 -3.297 -3.450 -3.612 -3.786 -3.969 -4.161 -4.573 -4.660 -4.749 -4.839 -4.931 -5.025 -5.121 -5.219 -5.319 -5.421 -5.525 -5.631 -5.739 -5.849 -5.961 -6.075 -6.190 -6.307 -6.425 -6.545 -6.665 -2.181 -2.343 -2.464 -2.572 -2.675 -2.778 -2.883 -2.990 -3.103 -3.221 -3.347 -3.480 -3.621 -3.770 -3.927 -4.261 -4.331 -4.403 -4.476 -4.550 -4.625 -4.702 -4.781 -4.861 -4.943 -5.026 -5.110 -5.197 -5.285 -5.375 -5.466 -5.559 -5.654 -5.750 -5.848 -5.947 -2.226 -2.397 -2.514 -2.613 -2.705 -2.796 -2.886 -2.977 -3.072 -3.170 -3.273 -3.381 -3.496 -3.617 -3.744 -4.015 -4.072 -4.130 -4.189 -4.249 -4.310 -4.373 -4.436 -4.501 -4.567 -4.635 -4.703 -4.773 -4.845 -4.918 -4.992 -5.068 -5.145 -5.224 -5.304 -5.386 -2.285 -2.462 -2.575 -2.666 -2.747 -2.825 -2.902 -2.979 -3.057 -3.138 -3.221 -3.309 -3.401 -3.498 -3.599 -3.818 -3.864 -3.911 -3.959 -4.007 -4.057 -4.107 -4.159 -4.212 -4.265 -4.320 -4.376 -4.433 -4.492 -4.551 -4.612 -4.674 -4.738 -4.803 -4.869 -4.937 -2.356 -2.538 -2.646 -2.728 -2.799 -2.865 -2.929 -2.993 -3.057 -3.121 -3.188 -3.257 -3.329 -3.405 -3.486 -3.659 -3.695 -3.733 -3.771 -3.810 -3.850 -3.891 -3.932 -3.975 -4.018 -4.063 -4.108 -4.155 -4.203 -4.252 -4.302 -4.353 -4.405 -4.459 -4.514 -4.571 -2.436 -2.623 -2.726 -2.799 -2.859 -2.914 -2.966 -3.017 -3.067 -3.118 -3.169 -3.222 -3.277 -3.335 -3.396 -3.530 -3.558 -3.588 -3.618 -3.649 -3.680 -3.712 -3.746 -3.779 -3.814 -3.850 -3.887 -3.925 -3.964 -4.003 -4.044 -4.087 -4.130 -4.175 -4.221 -4.268 99999.999 -2.713 -2.813 -2.877 -2.927 -2.970 -3.010 -3.049 -3.087 -3.124 -3.162 -3.201 -3.240 -3.282 -3.327 -3.426 -3.447 -3.469 -3.492 -3.516 -3.540 -3.565 -3.591 -3.617 -3.645 -3.673 -3.702 -3.733 -3.764 -3.796 -3.830 -3.864 -3.900 -3.937 -3.975 -4.015 Pd(SO4)2-2 Pd(SO4)2-(2) P-T:All Charge =-2. Radius(Å) = 3.00 Alk. = 0.000 Ref: Shock07 2 2.000 4 1.000 39 -4.261 -4.383 -4.634 -4.943 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.261 -4.383 -4.634 -4.943 -5.287 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.261 -4.383 -4.634 -4.943 -5.286 -5.657 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.259 -4.382 -4.633 -4.942 -5.285 -5.656 -6.055 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.257 -4.381 -4.632 -4.941 -5.284 -5.655 -6.053 -6.482 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.254 -4.378 -4.630 -4.939 -5.282 -5.652 -6.050 -6.478 -6.943 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.249 -4.375 -4.627 -4.936 -5.279 -5.649 -6.046 -6.473 -6.936 -7.447 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.241 -4.370 -4.623 -4.932 -5.274 -5.644 -6.039 -6.465 -6.926 -7.434 -8.012 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.231 -4.363 -4.617 -4.926 -5.268 -5.637 -6.031 -6.454 -6.912 -7.416 -7.987 -8.658 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.218 -4.354 -4.610 -4.919 -5.261 -5.628 -6.020 -6.440 -6.894 -7.392 -7.954 -8.610 -9.408 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.201 -4.343 -4.601 -4.910 -5.251 -5.616 -6.006 -6.422 -6.871 -7.362 -7.913 -8.550 -9.317 -10.286 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.180 -4.329 -4.589 -4.899 -5.238 -5.602 -5.988 -6.400 -6.843 -7.325 -7.862 -8.477 -9.206 -10.115 -11.388 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.164 -4.319 -4.581 -4.891 -5.229 -5.591 -5.975 -6.384 -6.822 -7.298 -7.824 -8.423 -9.125 -9.991 -11.212 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.142 -4.305 -4.569 -4.879 -5.217 -5.576 -5.957 -6.361 -6.793 -7.260 -7.773 -8.349 -9.016 -9.823 -10.945 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.122 -4.292 -4.558 -4.869 -5.205 -5.562 -5.940 -6.339 -6.766 -7.224 -7.724 -8.280 -8.914 -9.668 -10.692 -10.293 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.102 -4.279 -4.548 -4.859 -5.194 -5.549 -5.923 -6.319 -6.739 -7.189 -7.678 -8.216 -8.820 -9.526 -10.458 -10.783 -10.812 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.083 -4.268 -4.539 -4.849 -5.184 -5.537 -5.908 -6.299 -6.714 -7.157 -7.634 -8.155 -8.733 -9.396 -10.245 -10.819 -10.982 -11.127 -11.401 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.065 -4.257 -4.530 -4.841 -5.174 -5.525 -5.893 -6.280 -6.690 -7.126 -7.593 -8.098 -8.652 -9.277 -10.051 -10.761 -10.968 -11.163 -11.365 -11.646 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.048 -4.246 -4.522 -4.833 -5.165 -5.514 -5.879 -6.263 -6.667 -7.096 -7.553 -8.045 -8.578 -9.168 -9.878 -10.679 -10.900 -11.117 -11.334 -11.566 -11.855 -12.264 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.031 -4.237 -4.514 -4.825 -5.157 -5.504 -5.866 -6.246 -6.645 -7.067 -7.516 -7.995 -8.509 -9.070 -9.724 -10.590 -10.815 -11.039 -11.264 -11.495 -11.743 -12.035 -12.402 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.016 -4.228 -4.507 -4.818 -5.149 -5.494 -5.854 -6.229 -6.624 -7.040 -7.481 -7.948 -8.445 -8.980 -9.587 -10.501 -10.724 -10.949 -11.177 -11.408 -11.647 -11.904 -12.194 -12.534 -12.939 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.001 -4.220 -4.501 -4.812 -5.142 -5.485 -5.842 -6.214 -6.604 -7.015 -7.447 -7.904 -8.386 -8.900 -9.466 -10.413 -10.633 -10.856 -11.083 -11.312 -11.548 -11.792 -12.052 -12.336 -12.655 -13.015 -13.419 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -3.987 -4.212 -4.495 -4.806 -5.135 -5.476 -5.830 -6.199 -6.585 -6.990 -7.416 -7.863 -8.332 -8.827 -9.361 -10.327 -10.544 -10.764 -10.987 -11.214 -11.446 -11.683 -11.929 -12.188 -12.466 -12.766 -13.093 -13.446 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -3.974 -4.205 -4.490 -4.801 -5.129 -5.468 -5.820 -6.185 -6.567 -6.966 -7.385 -7.824 -8.282 -8.761 -9.269 -10.245 -10.458 -10.674 -10.893 -11.116 -11.343 -11.575 -11.813 -12.059 -12.315 -12.584 -12.868 -13.169 -13.483 -13.808 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -3.961 -4.198 -4.485 -4.796 -5.123 -5.461 -5.810 -6.172 -6.549 -6.944 -7.357 -7.788 -8.236 -8.702 -9.189 -10.166 -10.374 -10.586 -10.802 -11.020 -11.243 -11.470 -11.701 -11.938 -12.182 -12.433 -12.693 -12.962 -13.240 -13.525 -13.813 99999.999 99999.999 99999.999 99999.999 99999.999 -3.950 -4.192 -4.481 -4.792 -5.118 -5.454 -5.800 -6.159 -6.533 -6.923 -7.329 -7.753 -8.193 -8.648 -9.120 -10.090 -10.294 -10.502 -10.713 -10.927 -11.145 -11.367 -11.593 -11.823 -12.058 -12.298 -12.543 -12.794 -13.049 -13.308 -13.569 -13.827 -14.080 99999.999 99999.999 99999.999 -3.939 -4.187 -4.477 -4.788 -5.113 -5.447 -5.792 -6.147 -6.517 -6.902 -7.303 -7.721 -8.153 -8.599 -9.059 -10.017 -10.217 -10.421 -10.627 -10.837 -11.051 -11.268 -11.489 -11.713 -11.941 -12.173 -12.408 -12.646 -12.887 -13.130 -13.373 -13.613 -13.848 -14.075 99999.999 99999.999 -3.928 -4.182 -4.474 -4.785 -5.109 -5.441 -5.783 -6.136 -6.502 -6.882 -7.278 -7.690 -8.115 -8.553 -9.004 -9.946 -10.143 -10.342 -10.545 -10.751 -10.960 -11.172 -11.388 -11.607 -11.829 -12.054 -12.282 -12.511 -12.743 -12.974 -13.205 -13.434 -13.657 -13.873 -14.080 -14.273 -3.918 -4.178 -4.471 -4.782 -5.105 -5.436 -5.775 -6.125 -6.487 -6.863 -7.254 -7.660 -8.079 -8.510 -8.953 -9.879 -10.072 -10.267 -10.465 -10.667 -10.872 -11.080 -11.290 -11.504 -11.721 -11.941 -12.162 -12.385 -12.609 -12.833 -13.056 -13.276 -13.492 -13.701 -13.902 -14.091 -3.854 -4.162 -4.467 -4.776 -5.089 -5.404 -5.723 -6.046 -6.376 -6.714 -7.061 -7.418 -7.784 -8.157 -8.539 -9.324 -9.486 -9.649 -9.814 -9.981 -10.149 -10.320 -10.493 -10.668 -10.844 -11.023 -11.203 -11.385 -11.568 -11.753 -11.937 -12.122 -12.307 -12.492 -12.674 -12.856 -3.840 -4.186 -4.500 -4.805 -5.107 -5.408 -5.708 -6.009 -6.312 -6.620 -6.932 -7.251 -7.576 -7.905 -8.240 -8.923 -9.063 -9.203 -9.344 -9.487 -9.631 -9.776 -9.922 -10.070 -10.219 -10.370 -10.522 -10.676 -10.831 -10.987 -11.145 -11.303 -11.463 -11.624 -11.785 -11.947 -3.866 -4.244 -4.561 -4.861 -5.153 -5.439 -5.723 -6.004 -6.285 -6.566 -6.850 -7.137 -7.428 -7.722 -8.019 -8.623 -8.745 -8.868 -8.991 -9.116 -9.241 -9.367 -9.494 -9.622 -9.751 -9.881 -10.012 -10.144 -10.278 -10.413 -10.548 -10.686 -10.824 -10.963 -11.104 -11.246 -3.924 -4.328 -4.647 -4.940 -5.220 -5.493 -5.760 -6.024 -6.285 -6.544 -6.803 -7.064 -7.326 -7.590 -7.856 -8.393 -8.501 -8.610 -8.720 -8.829 -8.940 -9.051 -9.162 -9.275 -9.388 -9.502 -9.617 -9.732 -9.849 -9.967 -10.086 -10.205 -10.326 -10.448 -10.572 -10.696 -4.008 -4.433 -4.753 -5.038 -5.306 -5.565 -5.817 -6.064 -6.307 -6.546 -6.784 -7.021 -7.259 -7.497 -7.736 -8.217 -8.313 -8.411 -8.508 -8.606 -8.704 -8.803 -8.902 -9.001 -9.102 -9.203 -9.304 -9.407 -9.510 -9.614 -9.719 -9.825 -9.931 -10.039 -10.148 -10.258 -4.113 -4.557 -4.875 -5.151 -5.407 -5.653 -5.890 -6.121 -6.347 -6.569 -6.787 -7.004 -7.219 -7.435 -7.650 -8.082 -8.169 -8.256 -8.343 -8.430 -8.518 -8.606 -8.695 -8.784 -8.874 -8.964 -9.054 -9.146 -9.238 -9.330 -9.424 -9.518 -9.614 -9.710 -9.807 -9.905 -4.236 -4.696 -5.012 -5.278 -5.522 -5.753 -5.976 -6.192 -6.402 -6.607 -6.809 -7.007 -7.203 -7.398 -7.592 -7.981 -8.059 -8.137 -8.215 -8.294 -8.373 -8.452 -8.531 -8.611 -8.691 -8.772 -8.853 -8.935 -9.018 -9.101 -9.185 -9.270 -9.356 -9.442 -9.530 -9.618 99999.999 -4.847 -5.160 -5.417 -5.648 -5.865 -6.074 -6.275 -6.470 -6.660 -6.845 -7.026 -7.205 -7.382 -7.557 -7.907 -7.977 -8.047 -8.118 -8.189 -8.259 -8.331 -8.402 -8.474 -8.546 -8.619 -8.692 -8.766 -8.841 -8.916 -8.992 -9.068 -9.146 -9.224 -9.303 -9.384 Pd(SO4)3-4 Pd(SO4)3-4 P-T:All Charge =-4. Radius(Å) = 5.00 Alk. = 0.000 Ref: Shock07 2 3.000 4 1.000 39 -5.864 -6.091 -6.506 -7.000 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.864 -6.091 -6.506 -7.000 -7.536 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.863 -6.091 -6.506 -7.000 -7.536 -8.101 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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Radius(Å) = 2.31 Alk. = 0.000 Ref: Shock07 2 1.000 3 1.000 40 -9.466 -8.680 -8.094 -7.651 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -9.466 -8.680 -8.094 -7.651 -7.316 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -9.466 -8.679 -8.094 -7.651 -7.315 -7.068 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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Radius(Å) = 3.00 Alk. = 0.000 Ref: Shock07 2 4.000 3 1.000 40 -22.993 -20.007 -17.703 -15.887 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -22.993 -20.007 -17.703 -15.887 -14.443 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -22.992 -20.006 -17.702 -15.886 -14.442 -13.294 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -22.634 -19.662 -17.369 -15.558 -14.112 -12.956 -12.034 -11.308 -10.749 -10.335 -10.051 -9.887 -9.839 -9.912 -10.148 -10.537 -10.735 -10.975 -11.272 -11.653 -12.155 -12.812 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -22.605 -19.633 -17.340 -15.529 -14.083 -12.926 -12.002 -11.274 -10.712 -10.293 -10.003 -9.829 -9.766 -9.815 -10.005 -10.382 -10.553 -10.756 -10.996 -11.286 -11.642 -12.084 -12.630 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -22.576 -19.604 -17.311 -15.500 -14.054 -12.896 -11.971 -11.241 -10.676 -10.253 -9.957 -9.774 -9.697 -9.725 -9.878 -10.244 -10.396 -10.573 -10.778 -11.018 -11.301 -11.637 -12.036 -12.508 -13.053 99999.999 99999.999 99999.999 99999.999 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-10.597 -9.787 -9.125 -8.582 -8.140 -7.782 -7.496 -7.272 -7.101 -6.895 -6.872 -6.855 -6.843 -6.837 -6.835 -6.837 -6.845 -6.856 -6.872 -6.891 -6.915 -6.942 -6.973 -7.008 -7.046 -7.087 -7.132 -7.180 -7.230 -7.284 99999.999 -18.664 -16.166 -14.245 -12.722 -11.496 -10.498 -9.683 -9.013 -8.464 -8.014 -7.648 -7.353 -7.119 -6.939 -6.709 -6.682 -6.660 -6.643 -6.631 -6.625 -6.622 -6.624 -6.630 -6.641 -6.655 -6.673 -6.695 -6.721 -6.749 -6.782 -6.817 -6.856 -6.898 -6.943 -6.991 PtO,aq PtO(AQ) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 2.000 Ref: Shock07 3 -2.000 1 1.000 2 1.000 40 -4.947 -4.429 -3.975 -3.572 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.947 -4.429 -3.975 -3.572 -3.214 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.947 -4.429 -3.975 -3.572 -3.214 -2.895 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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-5.041 -4.514 -4.051 -3.639 -3.271 -2.941 -2.647 -2.386 -2.154 -1.951 -1.776 -1.628 -1.506 -1.415 -1.385 0.154 1.037 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.054 -4.526 -4.062 -3.648 -3.279 -2.948 -2.653 -2.389 -2.156 -1.951 -1.772 -1.619 -1.490 -1.387 -1.338 -0.274 0.125 0.727 1.532 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.068 -4.538 -4.073 -3.658 -3.287 -2.955 -2.658 -2.393 -2.158 -1.950 -1.768 -1.610 -1.475 -1.361 -1.293 -0.466 -0.221 0.116 0.573 1.142 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.081 -4.551 -4.084 -3.668 -3.296 -2.963 -2.664 -2.397 -2.160 -1.950 -1.765 -1.603 -1.461 -1.339 -1.252 -0.574 -0.398 -0.172 0.119 0.486 0.921 1.385 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.095 -4.563 -4.095 -3.678 -3.305 -2.970 -2.670 -2.401 -2.162 -1.950 -1.763 -1.597 -1.449 -1.318 -1.215 -0.642 -0.503 -0.334 -0.127 0.128 0.434 0.784 1.157 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.108 -4.575 -4.106 -3.688 -3.313 -2.977 -2.676 -2.406 -2.165 -1.951 -1.760 -1.591 -1.439 -1.301 -1.184 -0.686 -0.571 -0.435 -0.275 -0.084 0.142 0.404 0.696 1.006 1.317 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.122 -4.588 -4.117 -3.698 -3.322 -2.985 -2.682 -2.410 -2.168 -1.951 -1.759 -1.586 -1.430 -1.286 -1.158 -0.717 -0.617 -0.503 -0.372 -0.220 -0.044 0.158 0.387 0.638 0.903 1.172 1.435 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.136 -4.600 -4.128 -3.707 -3.331 -2.992 -2.688 -2.415 -2.170 -1.952 -1.758 -1.582 -1.423 -1.274 -1.137 -0.738 -0.649 -0.550 -0.438 -0.312 -0.169 -0.006 0.177 0.380 0.600 0.832 1.069 1.305 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.149 -4.613 -4.139 -3.717 -3.339 -3.000 -2.694 -2.419 -2.173 -1.954 -1.757 -1.579 -1.416 -1.264 -1.120 -0.754 -0.672 -0.583 -0.485 -0.377 -0.256 -0.120 0.031 0.198 0.381 0.576 0.782 0.994 1.209 1.424 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.163 -4.625 -4.150 -3.727 -3.348 -3.007 -2.700 -2.424 -2.177 -1.955 -1.756 -1.576 -1.411 -1.256 -1.108 -0.764 -0.688 -0.607 -0.519 -0.423 -0.318 -0.202 -0.074 0.067 0.220 0.386 0.563 0.749 0.941 1.138 1.337 99999.999 99999.999 99999.999 99999.999 99999.999 -5.177 -4.637 -4.162 -3.737 -3.357 -3.015 -2.706 -2.429 -2.180 -1.957 -1.756 -1.574 -1.407 -1.250 -1.099 -0.771 -0.700 -0.624 -0.544 -0.457 -0.364 -0.262 -0.151 -0.030 0.102 0.244 0.396 0.558 0.728 0.904 1.085 1.270 1.459 99999.999 99999.999 99999.999 -5.191 -4.650 -4.173 -3.747 -3.366 -3.022 -2.713 -2.434 -2.184 -1.959 -1.756 -1.573 -1.404 -1.245 -1.093 -0.776 -0.708 -0.637 -0.562 -0.482 -0.398 -0.307 -0.208 -0.102 0.013 0.136 0.269 0.410 0.559 0.715 0.877 1.045 1.218 1.396 99999.999 99999.999 -5.204 -4.662 -4.184 -3.758 -3.375 -3.030 -2.719 -2.439 -2.187 -1.961 -1.756 -1.571 -1.401 -1.242 -1.088 -0.779 -0.713 -0.646 -0.575 -0.501 -0.423 -0.340 -0.251 -0.157 -0.055 0.054 0.170 0.294 0.426 0.564 0.709 0.860 1.017 1.179 1.346 1.518 -5.218 -4.675 -4.195 -3.768 -3.384 -3.038 -2.726 -2.444 -2.191 -1.963 -1.757 -1.571 -1.399 -1.239 -1.085 -0.780 -0.717 -0.652 -0.585 -0.515 -0.442 -0.365 -0.284 -0.198 -0.107 -0.010 0.094 0.204 0.321 0.444 0.573 0.708 0.850 0.996 1.148 1.306 -5.357 -4.800 -4.309 -3.870 -3.475 -3.118 -2.795 -2.501 -2.234 -1.992 -1.772 -1.571 -1.387 -1.216 -1.056 -0.760 -0.704 -0.648 -0.593 -0.538 -0.484 -0.430 -0.376 -0.322 -0.267 -0.213 -0.158 -0.103 -0.047 0.010 0.068 0.127 0.187 0.248 0.312 0.376 -5.498 -4.927 -4.423 -3.973 -3.568 -3.201 -2.868 -2.563 -2.285 -2.031 -1.799 -1.585 -1.389 -1.208 -1.038 -0.730 -0.672 -0.616 -0.561 -0.507 -0.453 -0.401 -0.350 -0.300 -0.251 -0.203 -0.155 -0.108 -0.062 -0.017 0.028 0.072 0.115 0.158 0.200 0.242 -5.639 -5.054 -4.539 -4.078 -3.663 -3.287 -2.944 -2.630 -2.342 -2.078 -1.834 -1.610 -1.403 -1.211 -1.032 -0.707 -0.647 -0.588 -0.530 -0.474 -0.419 -0.365 -0.313 -0.261 -0.211 -0.162 -0.115 -0.068 -0.023 0.022 0.065 0.107 0.148 0.188 0.227 0.264 -5.782 -5.182 -4.655 -4.184 -3.759 -3.374 -3.022 -2.700 -2.403 -2.130 -1.877 -1.643 -1.426 -1.224 -1.036 -0.694 -0.631 -0.569 -0.508 -0.449 -0.391 -0.335 -0.280 -0.226 -0.174 -0.123 -0.073 -0.025 0.023 0.068 0.113 0.157 0.199 0.240 0.280 0.318 -5.924 -5.310 -4.771 -4.290 -3.856 -3.462 -3.102 -2.772 -2.467 -2.185 -1.924 -1.681 -1.455 -1.245 -1.048 -0.690 -0.624 -0.559 -0.495 -0.433 -0.373 -0.314 -0.256 -0.200 -0.145 -0.091 -0.039 0.012 0.062 0.110 0.157 0.203 0.248 0.291 0.333 0.374 -6.066 -5.438 -4.887 -4.396 -3.953 -3.551 -3.183 -2.845 -2.533 -2.244 -1.975 -1.724 -1.491 -1.272 -1.067 -0.694 -0.625 -0.557 -0.491 -0.426 -0.363 -0.301 -0.240 -0.181 -0.124 -0.068 -0.013 0.041 0.093 0.144 0.193 0.242 0.289 0.334 0.379 0.422 -6.208 -5.565 -5.004 -4.503 -4.051 -3.640 -3.265 -2.920 -2.601 -2.304 -2.029 -1.771 -1.530 -1.304 -1.092 -0.705 -0.633 -0.562 -0.493 -0.426 -0.360 -0.296 -0.233 -0.171 -0.111 -0.052 0.005 0.061 0.115 0.169 0.221 0.271 0.321 0.369 0.416 0.461 99999.999 -5.692 -5.120 -4.609 -4.149 -3.731 -3.348 -2.996 -2.670 -2.367 -2.085 -1.820 -1.573 -1.340 -1.121 -0.721 -0.646 -0.573 -0.502 -0.432 -0.364 -0.297 -0.232 -0.168 -0.106 -0.045 0.015 0.073 0.130 0.186 0.240 0.293 0.344 0.395 0.444 0.491 PtOH+ Pt(OH)+ P-T:All Charge = 1. Radius(Å) = 2.31 Alk. = 0.000 Ref: Shock07 3 -1.000 1 1.000 2 1.000 40 -2.686 -2.457 -2.273 -2.118 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.686 -2.457 -2.273 -2.118 -1.985 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.686 -2.458 -2.273 -2.118 -1.986 -1.872 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.704 -2.474 -2.288 -2.131 -1.997 -1.882 -1.784 -1.701 -1.634 -1.580 -1.543 -1.523 -1.519 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.712 -2.481 -2.294 -2.137 -2.002 -1.886 -1.787 -1.704 -1.635 -1.581 -1.542 -1.519 -1.513 -1.508 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.722 -2.489 -2.302 -2.144 -2.008 -1.892 -1.792 -1.707 -1.637 -1.581 -1.540 -1.515 -1.506 -1.506 -1.450 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.730 -2.496 -2.308 -2.149 -2.013 -1.896 -1.795 -1.710 -1.639 -1.582 -1.539 -1.512 -1.499 -1.500 -1.500 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.741 -2.506 -2.317 -2.157 -2.020 -1.902 -1.800 -1.714 -1.642 -1.583 -1.538 -1.507 -1.491 -1.488 -1.511 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.752 -2.516 -2.326 -2.165 -2.027 -1.908 -1.806 -1.718 -1.645 -1.585 -1.538 -1.504 -1.482 -1.474 -1.498 0.730 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.763 -2.526 -2.335 -2.173 -2.034 -1.914 -1.811 -1.723 -1.648 -1.586 -1.537 -1.500 -1.475 -1.461 -1.478 -0.514 0.092 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.774 -2.536 -2.344 -2.181 -2.041 -1.921 -1.816 -1.727 -1.651 -1.588 -1.537 -1.497 -1.468 -1.448 -1.456 -0.820 -0.556 -0.145 0.421 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.785 -2.546 -2.352 -2.189 -2.049 -1.927 -1.822 -1.731 -1.655 -1.590 -1.538 -1.495 -1.462 -1.437 -1.433 -0.961 -0.805 -0.583 -0.274 0.122 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.797 -2.556 -2.362 -2.197 -2.056 -1.933 -1.827 -1.736 -1.658 -1.593 -1.538 -1.493 -1.456 -1.426 -1.413 -1.043 -0.935 -0.792 -0.602 -0.355 -0.056 0.273 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.808 -2.566 -2.371 -2.205 -2.063 -1.940 -1.833 -1.741 -1.662 -1.595 -1.539 -1.492 -1.452 -1.418 -1.395 -1.097 -1.016 -0.913 -0.782 -0.617 -0.413 -0.174 0.087 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.819 -2.576 -2.380 -2.214 -2.071 -1.946 -1.839 -1.745 -1.665 -1.597 -1.540 -1.491 -1.449 -1.410 -1.380 -1.134 -1.070 -0.991 -0.894 -0.774 -0.628 -0.455 -0.257 -0.043 0.176 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.830 -2.586 -2.389 -2.222 -2.078 -1.953 -1.844 -1.750 -1.669 -1.600 -1.541 -1.491 -1.446 -1.405 -1.368 -1.161 -1.108 -1.045 -0.969 -0.877 -0.767 -0.638 -0.487 -0.320 -0.139 0.048 0.234 99999.999 99999.999 99999.999 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-1.114 -1.070 -1.020 -0.964 -0.900 -0.829 -0.749 -0.661 -0.565 -0.461 -0.351 -0.236 -0.116 0.007 0.134 99999.999 99999.999 99999.999 -2.887 -2.637 -2.435 -2.263 -2.116 -1.987 -1.874 -1.775 -1.689 -1.615 -1.551 -1.495 -1.444 -1.395 -1.346 -1.228 -1.199 -1.167 -1.132 -1.093 -1.050 -1.002 -0.947 -0.887 -0.820 -0.746 -0.665 -0.577 -0.482 -0.382 -0.277 -0.167 -0.054 0.063 99999.999 99999.999 -2.899 -2.647 -2.444 -2.272 -2.123 -1.993 -1.880 -1.780 -1.694 -1.619 -1.554 -1.497 -1.445 -1.396 -1.347 -1.235 -1.208 -1.179 -1.147 -1.112 -1.074 -1.031 -0.984 -0.932 -0.875 -0.812 -0.743 -0.667 -0.586 -0.500 -0.408 -0.312 -0.211 -0.106 0.003 0.115 -2.910 -2.657 -2.453 -2.280 -2.131 -2.000 -1.886 -1.785 -1.698 -1.622 -1.556 -1.498 -1.446 -1.397 -1.348 -1.240 -1.215 -1.188 -1.159 -1.127 -1.093 -1.055 -1.014 -0.968 -0.919 -0.864 -0.804 -0.740 -0.670 -0.595 -0.515 -0.430 -0.341 -0.248 -0.151 -0.050 -3.026 -2.760 -2.547 -2.365 -2.208 -2.070 -1.948 -1.841 -1.745 -1.661 -1.587 -1.521 -1.463 -1.409 -1.359 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-1.441 -1.317 -1.294 -1.272 -1.250 -1.230 -1.209 -1.190 -1.170 -1.152 -1.134 -1.117 -1.100 -1.084 -1.068 -1.053 -1.038 -1.024 -1.011 -0.998 -0.986 -0.974 -3.617 -3.287 -3.025 -2.804 -2.612 -2.442 -2.290 -2.153 -2.029 -1.915 -1.811 -1.716 -1.628 -1.547 -1.472 -1.339 -1.314 -1.291 -1.268 -1.245 -1.223 -1.202 -1.182 -1.162 -1.143 -1.124 -1.106 -1.088 -1.071 -1.055 -1.039 -1.024 -1.009 -0.995 -0.982 -0.969 -3.735 -3.392 -3.121 -2.893 -2.694 -2.518 -2.361 -2.219 -2.090 -1.971 -1.863 -1.763 -1.670 -1.585 -1.506 -1.364 -1.338 -1.313 -1.288 -1.264 -1.241 -1.219 -1.197 -1.175 -1.155 -1.134 -1.115 -1.096 -1.078 -1.060 -1.043 -1.026 -1.011 -0.995 -0.981 -0.966 99999.999 -3.497 -3.217 -2.981 -2.776 -2.594 -2.432 -2.285 -2.151 -2.029 -1.916 -1.811 -1.715 -1.625 -1.542 -1.392 -1.365 -1.338 -1.312 -1.287 -1.262 -1.238 -1.215 -1.192 -1.170 -1.148 -1.128 -1.108 -1.088 -1.069 -1.051 -1.033 -1.016 -0.999 -0.983 -0.968 PtSO4,aq Pt(SO4)(AQ) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 2 1.000 4 1.000 40 -2.918 -2.910 -2.978 -3.085 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.918 -2.910 -2.978 -3.085 -3.222 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.917 -2.910 -2.977 -3.085 -3.222 -3.388 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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-2.853 -2.926 -3.028 -3.153 -3.301 -3.472 -3.670 -3.898 -4.163 -4.471 -4.833 -5.268 -5.808 -6.575 -6.767 -6.844 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.822 -2.847 -2.920 -3.022 -3.145 -3.290 -3.458 -3.652 -3.875 -4.132 -4.429 -4.775 -5.183 -5.681 -6.367 -6.749 -6.900 -7.060 -7.374 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.813 -2.841 -2.915 -3.016 -3.138 -3.280 -3.445 -3.635 -3.852 -4.102 -4.389 -4.720 -5.105 -5.566 -6.179 -6.667 -6.843 -7.020 -7.219 -7.512 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.804 -2.835 -2.910 -3.010 -3.131 -3.271 -3.433 -3.618 -3.831 -4.074 -4.352 -4.669 -5.033 -5.460 -6.010 -6.571 -6.752 -6.937 -7.130 -7.349 -7.634 -8.044 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.795 -2.830 -2.905 -3.005 -3.124 -3.262 -3.421 -3.602 -3.810 -4.047 -4.316 -4.620 -4.966 -5.365 -5.860 -6.473 -6.653 -6.838 -7.029 -7.232 -7.461 -7.739 -8.096 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.787 -2.825 -2.901 -3.000 -3.117 -3.253 -3.409 -3.587 -3.790 -4.021 -4.282 -4.575 -4.904 -5.278 -5.727 -6.377 -6.553 -6.734 -6.922 -7.118 -7.328 -7.560 -7.829 -8.152 -8.541 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.780 -2.821 -2.897 -2.995 -3.111 -3.245 -3.398 -3.573 -3.771 -3.996 -4.249 -4.532 -4.847 -5.199 -5.609 -6.285 -6.456 -6.632 -6.815 -7.005 -7.204 -7.416 -7.648 -7.908 -8.204 -8.543 -8.924 99999.999 99999.999 99999.999 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-6.421 -6.586 -6.757 -6.934 -7.117 -7.306 -7.502 -7.705 -7.915 -8.132 -8.355 -8.584 -8.814 -9.044 -9.268 99999.999 99999.999 99999.999 -2.748 -2.804 -2.882 -2.977 -3.086 -3.210 -3.350 -3.508 -3.686 -3.886 -4.108 -4.352 -4.618 -4.903 -5.209 -5.879 -6.026 -6.177 -6.332 -6.492 -6.658 -6.828 -7.004 -7.185 -7.372 -7.564 -7.762 -7.964 -8.171 -8.381 -8.591 -8.801 -9.006 -9.204 99999.999 99999.999 -2.743 -2.801 -2.880 -2.974 -3.082 -3.204 -3.341 -3.496 -3.671 -3.866 -4.083 -4.322 -4.580 -4.858 -5.154 -5.808 -5.950 -6.097 -6.247 -6.402 -6.562 -6.727 -6.896 -7.071 -7.250 -7.434 -7.622 -7.814 -8.008 -8.205 -8.402 -8.597 -8.789 -8.974 -9.151 -9.315 -2.738 -2.799 -2.878 -2.971 -3.078 -3.198 -3.333 -3.485 -3.656 -3.847 -4.059 -4.292 -4.544 -4.815 -5.104 -5.740 -5.878 -6.020 -6.166 -6.316 -6.471 -6.630 -6.794 -6.962 -7.135 -7.311 -7.491 -7.675 -7.860 -8.047 -8.234 -8.420 -8.602 -8.778 -8.948 -9.107 -2.709 -2.793 -2.873 -2.960 -3.054 -3.157 -3.271 -3.397 -3.536 -3.690 -3.860 -4.045 -4.245 -4.459 -4.686 -5.180 -5.285 -5.393 -5.504 -5.617 -5.733 -5.852 -5.974 -6.098 -6.225 -6.355 -6.487 -6.622 -6.759 -6.897 -7.037 -7.178 -7.319 -7.461 -7.602 -7.742 -2.710 -2.810 -2.890 -2.969 -3.051 -3.140 -3.236 -3.340 -3.454 -3.579 -3.715 -3.864 -4.024 -4.196 -4.377 -4.770 -4.853 -4.938 -5.025 -5.114 -5.205 -5.298 -5.392 -5.489 -5.588 -5.689 -5.792 -5.897 -6.004 -6.113 -6.224 -6.336 -6.450 -6.565 -6.682 -6.800 -2.735 -2.846 -2.924 -2.994 -3.066 -3.141 -3.221 -3.307 -3.400 -3.500 -3.610 -3.729 -3.857 -3.994 -4.140 -4.455 -4.521 -4.590 -4.659 -4.730 -4.802 -4.876 -4.952 -5.029 -5.107 -5.188 -5.270 -5.353 -5.439 -5.526 -5.615 -5.705 -5.797 -5.891 -5.987 -6.084 -2.778 -2.898 -2.972 -3.034 -3.095 -3.157 -3.222 -3.292 -3.367 -3.447 -3.534 -3.628 -3.729 -3.838 -3.954 -4.206 -4.259 -4.314 -4.370 -4.427 -4.485 -4.544 -4.604 -4.666 -4.729 -4.794 -4.860 -4.927 -4.996 -5.067 -5.139 -5.212 -5.287 -5.364 -5.442 -5.521 -2.835 -2.962 -3.032 -3.085 -3.135 -3.185 -3.237 -3.292 -3.351 -3.413 -3.481 -3.553 -3.632 -3.717 -3.808 -4.006 -4.049 -4.092 -4.137 -4.182 -4.228 -4.276 -4.324 -4.374 -4.425 -4.477 -4.530 -4.584 -4.640 -4.697 -4.756 -4.816 -4.877 -4.940 -5.004 -5.070 -2.905 -3.036 -3.102 -3.147 -3.185 -3.223 -3.263 -3.304 -3.348 -3.395 -3.445 -3.500 -3.559 -3.623 -3.692 -3.845 -3.878 -3.912 -3.947 -3.982 -4.019 -4.057 -4.095 -4.135 -4.175 -4.217 -4.260 -4.304 -4.349 -4.395 -4.443 -4.492 -4.542 -4.593 -4.646 -4.701 -2.984 -3.119 -3.180 -3.216 -3.244 -3.271 -3.298 -3.326 -3.357 -3.390 -3.425 -3.463 -3.505 -3.550 -3.600 -3.714 -3.739 -3.764 -3.791 -3.818 -3.847 -3.876 -3.906 -3.937 -3.969 -4.002 -4.036 -4.071 -4.107 -4.144 -4.183 -4.223 -4.264 -4.306 -4.350 -4.395 99999.999 -3.209 -3.265 -3.293 -3.310 -3.325 -3.341 -3.357 -3.375 -3.395 -3.416 -3.440 -3.466 -3.496 -3.529 -3.607 -3.625 -3.644 -3.663 -3.683 -3.704 -3.726 -3.749 -3.772 -3.797 -3.822 -3.849 -3.876 -3.905 -3.935 -3.966 -3.998 -4.031 -4.066 -4.102 -4.139 Pt(SO4)2-2 Pt(SO4)2-2 P-T:All Charge =-2. Radius(Å) = 3.00 Alk. = 0.000 Ref: Shock07 2 2.000 4 1.000 40 -4.611 -4.699 -4.920 -5.204 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.611 -4.699 -4.920 -5.204 -5.525 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.611 -4.698 -4.920 -5.203 -5.525 -5.877 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.609 -4.697 -4.919 -5.202 -5.524 -5.876 -6.257 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.607 -4.696 -4.918 -5.201 -5.523 -5.874 -6.255 -6.669 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.604 -4.693 -4.916 -5.199 -5.520 -5.872 -6.252 -6.665 -7.116 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.598 -4.690 -4.913 -5.196 -5.517 -5.868 -6.248 -6.660 -7.109 -7.608 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.591 -4.685 -4.908 -5.192 -5.513 -5.863 -6.241 -6.652 -7.099 -7.595 -8.161 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.580 -4.678 -4.902 -5.186 -5.506 -5.855 -6.233 -6.641 -7.085 -7.577 -8.136 -8.797 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.567 -4.669 -4.895 -5.179 -5.498 -5.846 -6.221 -6.627 -7.067 -7.553 -8.104 -8.749 -9.537 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.550 -4.657 -4.885 -5.169 -5.488 -5.834 -6.207 -6.609 -7.044 -7.523 -8.062 -8.689 -9.445 -10.403 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.528 -4.643 -4.873 -5.158 -5.476 -5.820 -6.189 -6.586 -7.016 -7.486 -8.011 -8.616 -9.335 -10.233 -11.489 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.512 -4.632 -4.864 -5.149 -5.466 -5.809 -6.176 -6.570 -6.995 -7.458 -7.973 -8.561 -9.254 -10.109 -11.317 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.490 -4.618 -4.852 -5.138 -5.453 -5.794 -6.157 -6.547 -6.965 -7.420 -7.921 -8.488 -9.144 -9.942 -11.053 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.469 -4.604 -4.841 -5.126 -5.441 -5.779 -6.140 -6.525 -6.937 -7.383 -7.872 -8.418 -9.043 -9.787 -10.800 -10.284 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.448 -4.591 -4.831 -5.116 -5.430 -5.766 -6.123 -6.504 -6.911 -7.349 -7.826 -8.353 -8.948 -9.645 -10.567 -10.838 -10.834 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.429 -4.579 -4.821 -5.106 -5.419 -5.753 -6.107 -6.484 -6.885 -7.316 -7.782 -8.293 -8.861 -9.515 -10.354 -10.888 -11.036 -11.157 -11.396 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.411 -4.568 -4.811 -5.097 -5.409 -5.741 -6.092 -6.465 -6.861 -7.284 -7.740 -8.236 -8.780 -9.395 -10.161 -10.838 -11.035 -11.216 -11.399 -11.655 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.393 -4.557 -4.803 -5.089 -5.400 -5.730 -6.078 -6.446 -6.837 -7.254 -7.701 -8.182 -8.705 -9.287 -9.987 -10.760 -10.973 -11.181 -11.385 -11.601 -11.871 -12.257 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.376 -4.547 -4.795 -5.081 -5.391 -5.719 -6.064 -6.429 -6.815 -7.226 -7.663 -8.132 -8.636 -9.188 -9.833 -10.674 -10.892 -11.109 -11.325 -11.544 -11.779 -12.055 -12.404 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.360 -4.537 -4.787 -5.074 -5.383 -5.709 -6.052 -6.413 -6.794 -7.198 -7.628 -8.085 -8.572 -9.098 -9.696 -10.586 -10.804 -11.023 -11.243 -11.466 -11.695 -11.940 -12.216 -12.540 -12.929 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.345 -4.529 -4.781 -5.067 -5.375 -5.699 -6.039 -6.397 -6.774 -7.172 -7.594 -8.041 -8.513 -9.017 -9.575 -10.500 -10.715 -10.933 -11.153 -11.376 -11.603 -11.838 -12.087 -12.360 -12.665 -13.011 -13.399 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.331 -4.521 -4.774 -5.061 -5.368 -5.690 -6.028 -6.382 -6.754 -7.147 -7.562 -7.999 -8.459 -8.944 -9.470 -10.415 -10.628 -10.843 -11.061 -11.281 -11.506 -11.736 -11.973 -12.223 -12.490 -12.779 -13.093 -13.432 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.317 -4.513 -4.769 -5.055 -5.361 -5.682 -6.017 -6.368 -6.736 -7.124 -7.532 -7.960 -8.409 -8.879 -9.378 -10.334 -10.543 -10.754 -10.969 -11.186 -11.408 -11.633 -11.864 -12.102 -12.349 -12.609 -12.882 -13.172 -13.474 -13.787 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.304 -4.506 -4.764 -5.050 -5.355 -5.674 -6.007 -6.354 -6.718 -7.101 -7.503 -7.923 -8.362 -8.819 -9.298 -10.256 -10.460 -10.668 -10.879 -11.093 -11.310 -11.531 -11.757 -11.987 -12.223 -12.466 -12.717 -12.977 -13.245 -13.520 -13.797 99999.999 99999.999 99999.999 99999.999 99999.999 -4.292 -4.500 -4.759 -5.046 -5.349 -5.667 -5.997 -6.341 -6.701 -7.079 -7.475 -7.889 -8.319 -8.765 -9.228 -10.180 -10.381 -10.585 -10.791 -11.001 -11.215 -11.432 -11.652 -11.876 -12.105 -12.337 -12.575 -12.818 -13.065 -13.315 -13.566 -13.815 -14.058 99999.999 99999.999 99999.999 -4.280 -4.494 -4.755 -5.041 -5.344 -5.660 -5.988 -6.329 -6.685 -7.058 -7.449 -7.856 -8.279 -8.716 -9.167 -10.108 -10.304 -10.504 -10.707 -10.913 -11.122 -11.334 -11.550 -11.769 -11.991 -12.217 -12.446 -12.677 -12.911 -13.146 -13.380 -13.612 -13.839 -14.057 99999.999 99999.999 -4.269 -4.489 -4.751 -5.038 -5.340 -5.654 -5.979 -6.317 -6.670 -7.038 -7.423 -7.825 -8.241 -8.670 -9.112 -10.038 -10.231 -10.427 -10.625 -10.827 -11.032 -11.240 -11.451 -11.666 -11.883 -12.102 -12.324 -12.548 -12.773 -12.998 -13.221 -13.442 -13.658 -13.866 -14.064 -14.249 -4.259 -4.484 -4.748 -5.035 -5.336 -5.648 -5.971 -6.306 -6.655 -7.019 -7.399 -7.795 -8.204 -8.627 -9.062 -9.971 -10.160 -10.352 -10.547 -10.745 -10.945 -11.149 -11.356 -11.566 -11.778 -11.992 -12.209 -12.426 -12.644 -12.862 -13.079 -13.292 -13.501 -13.703 -13.896 -14.078 -4.190 -4.464 -4.740 -5.025 -5.316 -5.613 -5.915 -6.224 -6.541 -6.867 -7.204 -7.551 -7.907 -8.273 -8.646 -9.417 -9.576 -9.736 -9.898 -10.062 -10.228 -10.396 -10.566 -10.738 -10.912 -11.088 -11.265 -11.444 -11.624 -11.805 -11.987 -12.169 -12.351 -12.532 -12.712 -12.890 -4.172 -4.484 -4.769 -5.050 -5.331 -5.613 -5.897 -6.184 -6.474 -6.770 -7.072 -7.381 -7.697 -8.019 -8.346 -9.015 -9.152 -9.290 -9.429 -9.569 -9.710 -9.853 -9.997 -10.142 -10.289 -10.438 -10.588 -10.739 -10.891 -11.045 -11.201 -11.357 -11.515 -11.673 -11.832 -11.992 -4.195 -4.538 -4.827 -5.103 -5.373 -5.642 -5.909 -6.176 -6.444 -6.714 -6.988 -7.265 -7.547 -7.834 -8.123 -8.713 -8.833 -8.954 -9.075 -9.197 -9.320 -9.443 -9.568 -9.694 -9.821 -9.949 -10.078 -10.208 -10.340 -10.472 -10.606 -10.741 -10.878 -11.015 -11.154 -11.294 -4.249 -4.618 -4.910 -5.178 -5.438 -5.692 -5.944 -6.193 -6.441 -6.689 -6.939 -7.190 -7.443 -7.699 -7.958 -8.482 -8.588 -8.695 -8.802 -8.909 -9.017 -9.126 -9.236 -9.346 -9.457 -9.569 -9.682 -9.796 -9.911 -10.027 -10.144 -10.262 -10.381 -10.501 -10.623 -10.745 -4.330 -4.721 -5.012 -5.273 -5.521 -5.762 -5.998 -6.231 -6.461 -6.689 -6.917 -7.145 -7.374 -7.604 -7.836 -8.304 -8.398 -8.493 -8.589 -8.684 -8.780 -8.877 -8.974 -9.071 -9.170 -9.269 -9.369 -9.469 -9.571 -9.673 -9.776 -9.880 -9.986 -10.092 -10.199 -10.308 -4.432 -4.841 -5.131 -5.383 -5.619 -5.846 -6.068 -6.285 -6.499 -6.709 -6.918 -7.126 -7.333 -7.540 -7.748 -8.168 -8.252 -8.337 -8.422 -8.507 -8.593 -8.679 -8.766 -8.853 -8.940 -9.029 -9.118 -9.207 -9.297 -9.389 -9.480 -9.573 -9.667 -9.762 -9.857 -9.954 -4.551 -4.976 -5.264 -5.507 -5.731 -5.944 -6.152 -6.354 -6.552 -6.746 -6.937 -7.126 -7.314 -7.501 -7.689 -8.065 -8.141 -8.216 -8.293 -8.369 -8.446 -8.523 -8.601 -8.679 -8.757 -8.836 -8.916 -8.996 -9.077 -9.158 -9.241 -9.324 -9.408 -9.493 -9.579 -9.666 99999.999 -5.124 -5.410 -5.643 -5.854 -6.054 -6.247 -6.434 -6.617 -6.796 -6.971 -7.144 -7.314 -7.483 -7.652 -7.989 -8.057 -8.125 -8.194 -8.262 -8.331 -8.400 -8.470 -8.540 -8.611 -8.682 -8.753 -8.825 -8.898 -8.972 -9.046 -9.121 -9.197 -9.274 -9.352 -9.430 Pt(SO4)3-4 Pt(SO4)3-4 P-T:All Charge =-4. Radius(Å) = 5.00 Alk. = 0.000 Ref: Shock07 2 3.000 4 1.000 40 -5.779 -6.003 -6.415 -6.905 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.779 -6.003 -6.415 -6.905 -7.437 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.778 -6.003 -6.414 -6.904 -7.437 -7.998 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.776 -6.001 -6.413 -6.903 -7.435 -7.996 -8.583 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.773 -5.999 -6.411 -6.902 -7.434 -7.994 -8.581 -9.195 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.768 -5.995 -6.408 -6.899 -7.431 -7.991 -8.577 -9.191 -9.837 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.714 -5.959 -6.379 -6.871 -7.403 -7.960 -8.541 -9.147 -9.783 -10.458 -11.194 -12.021 -12.986 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.688 -5.942 -6.365 -6.858 -7.390 -7.946 -8.524 -9.127 -9.757 -10.426 -11.150 -11.958 -12.891 -14.020 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.657 -5.921 -6.348 -6.843 -7.373 -7.928 -8.504 -9.102 -9.726 -10.386 -11.096 -11.881 -12.776 -13.847 -15.259 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.633 -5.906 -6.335 -6.831 -7.361 -7.915 -8.488 -9.083 -9.703 -10.356 -11.056 -11.824 -12.692 -13.720 -15.094 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.600 -5.885 -6.318 -6.815 -7.345 -7.897 -8.467 -9.057 -9.671 -10.315 -11.000 -11.746 -12.578 -13.547 -14.829 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.568 -5.864 -6.302 -6.800 -7.330 -7.879 -8.447 -9.032 -9.640 -10.275 -10.948 -11.673 -12.472 -13.388 -14.572 -13.965 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.538 -5.845 -6.287 -6.787 -7.315 -7.863 -8.427 -9.009 -9.611 -10.238 -10.899 -11.605 -12.374 -13.241 -14.332 -14.741 -14.687 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.510 -5.827 -6.273 -6.774 -7.302 -7.848 -8.409 -8.987 -9.583 -10.203 -10.853 -11.542 -12.283 -13.105 -14.112 -14.845 -15.005 -15.112 -15.309 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.482 -5.810 -6.260 -6.761 -7.289 -7.834 -8.392 -8.966 -9.557 -10.170 -10.809 -11.482 -12.199 -12.982 -13.913 -14.819 -15.047 -15.248 -15.434 -15.677 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.456 -5.794 -6.248 -6.750 -7.278 -7.820 -8.376 -8.946 -9.532 -10.138 -10.767 -11.426 -12.121 -12.869 -13.734 -14.754 -15.008 -15.249 -15.477 -15.708 -15.981 -16.366 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.431 -5.780 -6.236 -6.740 -7.267 -7.808 -8.361 -8.927 -9.508 -10.107 -10.728 -11.374 -12.049 -12.767 -13.574 -14.676 -14.939 -15.197 -15.448 -15.696 -15.952 -16.241 -16.600 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.407 -5.766 -6.226 -6.730 -7.257 -7.796 -8.347 -8.909 -9.485 -10.078 -10.691 -11.324 -11.983 -12.674 -13.432 -14.593 -14.860 -15.124 -15.385 -15.644 -15.905 -16.175 -16.472 -16.814 -17.219 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.384 -5.753 -6.216 -6.722 -7.247 -7.785 -8.333 -8.892 -9.464 -10.051 -10.655 -11.279 -11.922 -12.591 -13.308 -14.510 -14.776 -15.042 -15.307 -15.571 -15.836 -16.105 -16.383 -16.681 -17.009 -17.376 -17.786 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.362 -5.740 -6.207 -6.713 -7.239 -7.775 -8.321 -8.876 -9.443 -10.025 -10.622 -11.236 -11.866 -12.515 -13.199 -14.428 -14.692 -14.957 -15.223 -15.489 -15.755 -16.023 -16.296 -16.577 -16.873 -17.188 -17.528 -17.891 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.342 -5.729 -6.199 -6.706 -7.231 -7.766 -8.309 -8.861 -9.424 -10.000 -10.591 -11.195 -11.814 -12.448 -13.105 -14.348 -14.610 -14.873 -15.137 -15.402 -15.668 -15.935 -16.205 -16.479 -16.760 -17.051 -17.354 -17.671 -18.000 -18.339 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.322 -5.719 -6.192 -6.700 -7.224 -7.757 -8.298 -8.847 -9.406 -9.977 -10.561 -11.157 -11.766 -12.387 -13.023 -14.270 -14.529 -14.789 -15.051 -15.314 -15.578 -15.844 -16.111 -16.381 -16.655 -16.933 -17.217 -17.509 -17.806 -18.109 -18.414 99999.999 99999.999 99999.999 99999.999 99999.999 -5.304 -5.709 -6.185 -6.694 -7.217 -7.749 -8.287 -8.833 -9.388 -9.954 -10.532 -11.122 -11.722 -12.331 -12.952 -14.195 -14.451 -14.708 -14.966 -15.227 -15.488 -15.752 -16.017 -16.283 -16.552 -16.823 -17.097 -17.374 -17.653 -17.935 -18.216 -18.494 -18.765 99999.999 99999.999 99999.999 -5.286 -5.700 -6.180 -6.689 -7.211 -7.742 -8.278 -8.820 -9.371 -9.933 -10.505 -11.088 -11.680 -12.281 -12.889 -14.123 -14.375 -14.629 -14.884 -15.141 -15.400 -15.660 -15.922 -16.186 -16.450 -16.717 -16.984 -17.252 -17.522 -17.790 -18.057 -18.320 -18.576 -18.823 99999.999 99999.999 -5.270 -5.692 -6.174 -6.684 -7.206 -7.735 -8.269 -8.808 -9.356 -9.912 -10.479 -11.056 -11.642 -12.234 -12.834 -14.054 -14.302 -14.552 -14.804 -15.058 -15.313 -15.570 -15.829 -16.089 -16.350 -16.613 -16.875 -17.138 -17.401 -17.662 -17.920 -18.174 -18.422 -18.661 -18.889 -19.102 -5.254 -5.685 -6.170 -6.680 -7.202 -7.729 -8.261 -8.797 -9.341 -9.893 -10.455 -11.026 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-12.571 -12.699 -12.827 -12.954 -13.082 -13.209 -13.337 -13.464 -13.591 -13.719 -13.847 -13.975 -14.103 -14.232 -14.361 -14.491 -14.621 -14.752 99999.999 -6.556 -7.107 -7.576 -8.006 -8.413 -8.804 -9.180 -9.543 -9.895 -10.237 -10.570 -10.895 -11.213 -11.526 -12.139 -12.259 -12.380 -12.500 -12.620 -12.739 -12.858 -12.977 -13.096 -13.215 -13.333 -13.452 -13.571 -13.690 -13.810 -13.929 -14.049 -14.170 -14.291 -14.412 -14.534 HS- HS(-) P-T:All Charge =-1. Radius(Å) = 1.84 Alk. = 1.000 Ref: Shock07 3 1.000 1 -2.000 31 1.000 4 152.099 138.317 126.439 116.114 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 152.099 138.317 126.439 116.114 107.049 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 152.100 138.318 126.441 116.115 107.050 99.018 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 152.103 138.321 126.444 116.118 107.053 99.020 91.841 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 152.109 138.326 126.448 116.122 107.057 99.025 91.845 85.377 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 152.117 138.334 126.456 116.129 107.064 99.031 91.852 85.384 79.510 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 152.129 138.346 126.467 116.140 107.074 99.042 91.862 85.394 79.520 74.144 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 152.147 138.363 126.483 116.156 107.089 99.056 91.877 85.409 79.536 74.161 69.197 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 152.171 138.386 126.505 116.177 107.110 99.076 91.897 85.429 79.557 74.183 69.223 64.592 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 152.204 138.417 126.535 116.205 107.137 99.103 91.923 85.456 79.585 74.214 69.258 64.635 60.253 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 152.247 138.458 126.574 116.242 107.173 99.138 91.958 85.491 79.621 74.253 69.302 64.690 60.330 56.083 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 152.302 138.511 126.623 116.289 107.218 99.182 92.002 85.535 79.667 74.302 69.358 64.757 60.422 56.238 51.868 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 152.345 138.551 126.662 116.326 107.254 99.217 92.036 85.570 79.703 74.340 69.400 64.808 60.488 56.343 52.139 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 152.406 138.609 126.717 116.379 107.304 99.266 92.085 85.618 79.753 74.393 69.459 64.878 60.578 56.476 52.408 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 152.467 138.667 126.771 116.431 107.354 99.315 92.133 85.667 79.802 74.445 69.516 64.944 60.662 56.594 52.615 42.675 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 152.528 138.724 126.826 116.482 107.404 99.363 92.180 85.714 79.851 74.497 69.572 65.009 60.741 56.702 52.787 44.819 42.502 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 152.588 138.781 126.879 116.533 107.453 99.411 92.227 85.762 79.899 74.547 69.627 65.070 60.816 56.800 52.936 45.446 43.712 41.727 39.365 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 152.649 138.838 126.933 116.584 107.502 99.458 92.274 85.808 79.947 74.596 69.680 65.130 60.888 56.892 53.068 45.807 44.260 42.616 40.819 38.816 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 152.709 138.895 126.986 116.635 107.551 99.505 92.320 85.854 79.993 74.645 69.732 65.188 60.955 56.977 53.187 46.063 44.607 43.108 41.539 39.871 38.079 36.163 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 152.769 138.951 127.039 116.685 107.599 99.552 92.366 85.900 80.040 74.693 69.783 65.244 61.021 57.057 53.294 46.265 44.863 43.442 41.989 40.486 38.915 37.267 35.543 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 152.829 139.007 127.092 116.735 107.647 99.598 92.412 85.945 80.085 74.740 69.833 65.299 61.083 57.133 53.393 46.433 45.067 43.695 42.310 40.901 39.456 37.966 36.426 34.838 33.216 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 152.888 139.063 127.145 116.785 107.694 99.644 92.457 85.990 80.130 74.786 69.882 65.352 61.143 57.204 53.484 46.578 45.237 43.900 42.560 41.211 39.843 38.452 37.030 35.576 34.093 32.590 31.080 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 152.948 139.118 127.197 116.835 107.742 99.690 92.501 86.034 80.175 74.832 69.930 65.404 61.201 57.271 53.568 46.706 45.385 44.073 42.765 41.456 40.141 38.815 37.472 36.110 34.728 33.330 31.922 30.514 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 153.007 139.174 127.249 116.884 107.789 99.735 92.546 86.078 80.219 74.877 69.977 65.455 61.257 57.336 53.646 46.822 45.516 44.223 42.939 41.661 40.383 39.102 37.814 36.516 35.208 33.888 32.562 31.232 29.906 28.592 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 153.066 139.229 127.300 116.933 107.835 99.780 92.590 86.122 80.263 74.922 70.023 65.504 61.311 57.397 53.720 46.928 45.635 44.357 43.092 41.836 40.586 39.338 38.090 36.840 35.585 34.325 33.060 31.795 30.531 29.276 28.033 99999.999 99999.999 99999.999 99999.999 99999.999 153.125 139.284 127.352 116.981 107.882 99.825 92.633 86.165 80.306 74.966 70.069 65.553 61.364 57.456 53.788 47.025 45.743 44.477 43.227 41.989 40.761 39.539 38.322 37.106 35.892 34.676 33.461 32.246 31.034 29.828 28.632 27.451 26.287 99999.999 99999.999 99999.999 153.184 139.338 127.403 117.030 107.928 99.870 92.677 86.208 80.349 75.010 70.114 65.600 61.415 57.513 53.853 47.116 45.842 44.588 43.350 42.126 40.915 39.714 38.520 37.332 36.149 34.968 33.791 32.616 31.446 30.282 29.127 27.984 26.855 25.745 99999.999 99999.999 153.242 139.393 127.454 117.078 107.974 99.914 92.720 86.250 80.392 75.053 70.158 65.647 61.465 57.567 53.915 47.202 45.936 44.690 43.462 42.251 41.054 39.869 38.694 37.528 36.369 35.216 34.069 32.927 31.791 30.661 29.541 28.431 27.334 26.253 25.190 24.147 153.301 139.447 127.504 117.126 108.019 99.958 92.763 86.292 80.434 75.095 70.202 65.692 61.514 57.621 53.975 47.283 46.023 44.785 43.566 42.365 41.179 40.008 38.849 37.701 36.562 35.431 34.308 33.192 32.084 30.984 29.892 28.811 27.742 26.688 25.649 24.628 153.877 139.978 128.000 117.592 108.463 100.384 93.176 86.697 80.836 75.499 70.614 66.117 61.959 58.096 54.490 47.929 46.706 45.509 44.338 43.189 42.064 40.959 39.875 38.809 37.762 36.732 35.718 34.720 33.738 32.769 31.815 30.875 29.947 29.034 28.133 27.245 154.441 140.494 128.478 118.041 108.888 100.790 93.567 87.079 81.211 75.872 70.988 66.498 62.350 58.502 54.917 48.417 47.210 46.031 44.879 43.752 42.649 41.569 40.512 39.475 38.459 37.462 36.484 35.523 34.580 33.653 32.742 31.847 30.967 30.101 29.249 28.410 154.995 140.997 128.942 118.474 109.297 101.180 93.942 87.442 81.566 76.222 71.337 66.848 62.705 58.865 55.291 48.826 47.628 46.459 45.317 44.201 43.111 42.044 41.000 39.978 38.977 37.996 37.035 36.093 35.168 34.261 33.371 32.497 31.639 30.795 29.966 29.151 155.542 141.489 129.395 118.896 109.694 101.557 94.303 87.790 81.905 76.555 71.666 67.177 63.035 59.199 55.632 49.186 47.994 46.831 45.695 44.586 43.502 42.443 41.407 40.394 39.402 38.431 37.480 36.548 35.634 34.738 33.860 32.998 32.152 31.321 30.505 29.704 156.083 141.972 129.838 119.308 110.081 101.924 94.653 88.128 82.232 76.874 71.980 67.488 63.345 59.510 55.946 49.513 48.324 47.165 46.033 44.928 43.849 42.794 41.764 40.756 39.769 38.804 37.859 36.934 36.027 35.139 34.267 33.413 32.575 31.752 30.945 30.152 156.618 142.448 130.273 119.711 110.459 102.281 94.994 88.455 82.548 77.182 72.282 67.785 63.641 59.805 56.242 49.816 48.629 47.471 46.342 45.240 44.163 43.112 42.085 41.080 40.098 39.137 38.196 37.275 36.372 35.489 34.622 33.773 32.939 32.122 31.320 30.532 157.150 142.919 130.701 120.107 110.830 102.632 95.328 88.774 82.856 77.481 72.574 68.072 63.923 60.086 56.523 50.099 48.913 47.757 46.629 45.529 44.454 43.405 42.379 41.377 40.397 39.439 38.501 37.583 36.683 35.802 34.939 34.093 33.263 32.450 31.651 30.867 99999.999 143.385 131.123 120.497 111.195 102.975 95.654 89.087 83.157 77.772 72.857 68.349 64.196 60.356 56.791 50.367 49.182 48.026 46.899 45.800 44.726 43.678 42.654 41.653 40.675 39.718 38.782 37.866 36.968 36.090 35.229 34.385 33.557 32.746 31.950 31.168 H2S,aq H2S(0) P-T:All Charge = 0. Radius(Å) = 9.99 Alk. = 0.000 Ref: Shock07 2 1.000 1 1.000 6 -7.414 -6.988 -6.723 -6.570 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -7.414 -6.988 -6.723 -6.570 -6.502 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -7.414 -6.987 -6.722 -6.570 -6.502 -6.501 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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-7.275 -7.518 -7.784 -8.395 -8.534 -8.680 -8.832 -8.993 -9.162 -9.341 -9.530 -9.731 -9.942 -10.165 -10.399 -10.644 -10.897 -11.158 -11.423 -11.690 -11.956 99999.999 99999.999 99999.999 -7.171 -6.770 -6.517 -6.369 -6.299 -6.290 -6.331 -6.411 -6.526 -6.670 -6.841 -7.036 -7.253 -7.491 -7.752 -8.349 -8.483 -8.622 -8.769 -8.922 -9.082 -9.251 -9.428 -9.614 -9.810 -10.015 -10.229 -10.453 -10.684 -10.921 -11.164 -11.409 -11.655 -11.899 99999.999 99999.999 -7.159 -6.759 -6.507 -6.358 -6.289 -6.280 -6.320 -6.399 -6.513 -6.656 -6.825 -7.018 -7.232 -7.466 -7.722 -8.305 -8.435 -8.570 -8.710 -8.857 -9.010 -9.170 -9.338 -9.513 -9.696 -9.887 -10.085 -10.292 -10.505 -10.724 -10.948 -11.175 -11.404 -11.632 -11.858 -12.080 -7.147 -6.748 -6.496 -6.348 -6.279 -6.269 -6.309 -6.388 -6.501 -6.642 -6.810 -7.000 -7.211 -7.442 -7.694 -8.263 -8.390 -8.521 -8.656 -8.798 -8.945 -9.097 -9.257 -9.423 -9.595 -9.775 -9.961 -10.154 -10.353 -10.557 -10.765 -10.977 -11.191 -11.405 -11.617 -11.828 -7.027 -6.641 -6.395 -6.250 -6.181 -6.171 -6.207 -6.280 -6.384 -6.515 -6.668 -6.841 -7.032 -7.238 -7.459 -7.942 -8.045 -8.151 -8.259 -8.369 -8.482 -8.597 -8.715 -8.836 -8.959 -9.084 -9.212 -9.343 -9.476 -9.610 -9.747 -9.886 -10.027 -10.169 -10.312 -10.455 -6.915 -6.539 -6.300 -6.159 -6.091 -6.080 -6.114 -6.183 -6.282 -6.405 -6.548 -6.709 -6.886 -7.075 -7.277 -7.711 -7.803 -7.896 -7.991 -8.087 -8.185 -8.284 -8.385 -8.487 -8.591 -8.697 -8.803 -8.911 -9.021 -9.132 -9.244 -9.357 -9.471 -9.586 -9.703 -9.820 -6.808 -6.443 -6.209 -6.072 -6.006 -5.995 -6.027 -6.094 -6.189 -6.306 -6.442 -6.595 -6.761 -6.939 -7.127 -7.529 -7.613 -7.699 -7.785 -7.873 -7.962 -8.051 -8.142 -8.234 -8.327 -8.421 -8.516 -8.612 -8.709 -8.807 -8.905 -9.005 -9.105 -9.206 -9.308 -9.411 -6.706 -6.351 -6.123 -5.989 -5.925 -5.915 -5.947 -6.012 -6.103 -6.216 -6.347 -6.493 -6.651 -6.820 -6.998 -7.377 -7.456 -7.536 -7.617 -7.698 -7.781 -7.864 -7.949 -8.034 -8.119 -8.206 -8.293 -8.381 -8.470 -8.560 -8.650 -8.741 -8.832 -8.924 -9.017 -9.110 -6.607 -6.262 -6.040 -5.909 -5.847 -5.838 -5.870 -5.934 -6.023 -6.133 -6.260 -6.401 -6.553 -6.715 -6.886 -7.247 -7.321 -7.397 -7.474 -7.551 -7.629 -7.708 -7.787 -7.867 -7.948 -8.029 -8.111 -8.193 -8.276 -8.360 -8.444 -8.529 -8.614 -8.700 -8.786 -8.873 -6.511 -6.175 -5.960 -5.833 -5.773 -5.765 -5.797 -5.860 -5.948 -6.056 -6.180 -6.316 -6.464 -6.621 -6.785 -7.131 -7.203 -7.276 -7.349 -7.423 -7.497 -7.572 -7.648 -7.724 -7.801 -7.878 -7.956 -8.034 -8.113 -8.192 -8.272 -8.352 -8.433 -8.514 -8.596 -8.678 -6.417 -6.091 -5.882 -5.759 -5.701 -5.695 -5.727 -5.790 -5.877 -5.983 -6.104 -6.238 -6.382 -6.534 -6.693 -7.028 -7.098 -7.167 -7.238 -7.309 -7.381 -7.453 -7.526 -7.599 -7.673 -7.747 -7.822 -7.897 -7.972 -8.048 -8.125 -8.201 -8.279 -8.356 -8.434 -8.513 99999.999 -6.008 -5.805 -5.687 -5.632 -5.627 -5.660 -5.723 -5.809 -5.914 -6.033 -6.165 -6.305 -6.454 -6.609 -6.935 -7.002 -7.070 -7.138 -7.207 -7.277 -7.346 -7.417 -7.488 -7.559 -7.631 -7.703 -7.775 -7.848 -7.922 -7.996 -8.070 -8.144 -8.219 -8.294 -8.370 H2S,aq H2S(0) P-T:All Charge = 0. Radius(Å) = 9.99 Alk. = 0.000 Ref: Shock07 3 2.000 1 -2.000 31 1.000 4 144.684 131.329 119.717 109.544 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 144.684 131.329 119.717 109.544 100.547 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 144.686 131.331 119.718 109.545 100.548 92.517 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 144.690 131.335 119.722 109.549 100.552 92.520 85.286 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 144.696 131.341 119.728 109.554 100.557 92.526 85.292 78.721 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 144.707 131.350 119.737 109.563 100.566 92.534 85.301 78.730 72.710 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 144.722 131.365 119.750 109.576 100.578 92.547 85.314 78.743 72.724 67.159 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 144.744 131.385 119.770 109.595 100.597 92.565 85.332 78.763 72.745 67.182 61.982 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 144.774 131.414 119.797 109.621 100.622 92.590 85.358 78.789 72.774 67.214 62.020 57.095 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 144.814 131.452 119.833 109.656 100.656 92.624 85.392 78.824 72.811 67.256 62.070 57.160 52.409 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 144.867 131.501 119.880 109.701 100.700 92.668 85.436 78.870 72.860 67.310 62.134 57.242 52.528 47.799 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 144.935 131.565 119.941 109.759 100.757 92.724 85.492 78.929 72.922 67.379 62.214 57.344 52.671 48.044 42.956 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 144.988 131.614 119.988 109.804 100.800 92.767 85.536 78.974 72.970 67.431 62.275 57.419 52.775 48.210 43.375 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 145.063 131.685 120.054 109.868 100.863 92.828 85.598 79.037 73.037 67.505 62.359 57.523 52.914 48.421 43.800 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 145.138 131.755 120.121 109.932 100.924 92.889 85.659 79.100 73.103 67.577 62.441 57.622 53.043 48.610 44.133 32.269 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 145.212 131.825 120.187 109.995 100.986 92.950 85.720 79.162 73.168 67.647 62.521 57.717 53.165 48.780 44.411 35.358 32.434 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 145.286 131.894 120.252 110.057 101.046 93.009 85.779 79.223 73.232 67.716 62.598 57.808 53.279 48.936 44.654 36.267 34.187 31.722 28.665 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 145.360 131.963 120.317 110.119 101.107 93.068 85.839 79.283 73.295 67.783 62.672 57.895 53.387 49.080 44.868 36.798 34.987 33.020 30.811 28.271 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 145.434 132.032 120.382 110.181 101.166 93.127 85.897 79.343 73.357 67.849 62.745 57.979 53.489 49.213 45.061 37.180 35.500 33.744 31.871 29.834 27.592 25.136 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 145.507 132.100 120.446 110.242 101.226 93.185 85.955 79.402 73.418 67.914 62.816 58.060 53.587 49.337 45.234 37.482 35.881 34.239 32.535 30.743 28.836 26.794 24.616 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 145.580 132.168 120.510 110.303 101.284 93.243 86.013 79.460 73.478 67.978 62.886 58.139 53.679 49.453 45.392 37.735 36.187 34.617 33.013 31.360 29.639 27.837 25.944 23.961 21.904 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 145.653 132.235 120.573 110.364 101.343 93.300 86.069 79.518 73.537 68.040 62.954 58.215 53.768 49.561 45.536 37.953 36.444 34.925 33.388 31.822 30.217 28.562 26.848 25.072 23.237 21.354 19.443 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 145.725 132.302 120.637 110.424 101.401 93.357 86.126 79.575 73.596 68.102 63.020 58.288 53.853 49.664 45.667 38.147 36.667 35.185 33.696 32.191 30.663 29.106 27.511 25.874 24.195 22.477 20.730 18.967 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 145.797 132.369 120.699 110.484 101.458 93.413 86.182 79.631 73.654 68.163 63.085 58.360 53.934 49.760 45.788 38.322 36.865 35.413 33.959 32.499 31.027 29.537 28.025 26.485 24.917 23.321 21.701 20.063 18.420 16.781 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 145.869 132.436 120.762 110.543 101.516 93.469 86.237 79.687 73.711 68.222 63.149 58.430 54.013 49.851 45.900 38.482 37.045 35.615 34.189 32.763 31.333 29.894 28.442 26.973 25.486 23.980 22.456 20.918 19.373 17.828 16.293 99999.999 99999.999 99999.999 99999.999 99999.999 145.941 132.502 120.824 110.602 101.572 93.524 86.292 79.742 73.767 68.281 63.211 58.498 54.089 49.938 46.004 38.630 37.208 35.798 34.395 32.996 31.598 30.198 28.791 27.376 25.950 24.511 23.062 21.602 20.137 18.671 17.210 15.761 14.331 99999.999 99999.999 99999.999 146.012 132.568 120.886 110.661 101.629 93.579 86.346 79.796 73.823 68.339 63.273 58.564 54.162 50.021 46.101 38.768 37.360 35.965 34.581 33.205 31.833 30.463 29.092 27.718 26.339 24.953 23.561 22.164 20.762 19.361 17.963 16.575 15.201 13.846 99999.999 99999.999 146.083 132.633 120.947 110.719 101.685 93.634 86.400 79.851 73.878 68.396 63.333 58.629 54.233 50.101 46.193 38.897 37.501 36.120 34.752 33.394 32.043 30.698 29.356 28.015 26.673 25.330 23.983 22.635 21.285 19.937 18.593 17.256 15.931 14.622 13.333 12.067 146.154 132.699 121.008 110.777 101.741 93.688 86.454 79.904 73.933 68.453 63.393 58.693 54.302 50.178 46.281 39.019 37.633 36.264 34.909 33.567 32.235 30.910 29.592 28.278 26.966 25.656 24.347 23.039 21.731 20.427 19.127 17.834 16.552 15.283 14.031 12.800 146.850 133.338 121.605 111.342 102.282 94.213 86.969 80.417 74.451 68.984 63.945 59.276 54.927 50.858 47.032 39.987 38.661 37.359 36.079 34.820 33.582 32.362 31.159 29.973 28.803 27.647 26.506 25.378 24.262 23.159 22.068 20.988 19.921 18.865 17.821 16.790 147.527 133.955 122.179 111.882 102.797 94.710 87.453 80.895 74.929 69.467 64.440 59.789 55.464 51.426 47.640 40.705 39.407 38.135 36.888 35.665 34.464 33.285 32.127 30.988 29.868 28.766 27.681 26.612 25.559 24.522 23.499 22.490 21.496 20.514 19.546 18.591 148.187 134.554 122.733 112.403 103.291 95.185 87.914 81.347 75.377 69.916 64.895 60.254 55.944 51.926 48.165 41.297 40.015 38.760 37.532 36.328 35.149 33.992 32.857 31.744 30.650 29.575 28.519 27.481 26.460 25.455 24.466 23.492 22.533 21.589 20.658 19.741 148.836 135.138 123.272 112.907 103.770 95.642 88.357 81.779 75.802 70.339 65.319 60.684 56.384 52.378 48.633 41.809 40.538 39.295 38.078 36.887 35.721 34.579 33.459 32.360 31.283 30.225 29.186 28.166 27.164 26.179 25.210 24.257 23.320 22.397 21.489 20.594 149.475 135.710 123.798 113.399 104.234 96.085 88.783 82.194 76.209 70.741 65.720 61.087 56.792 52.795 49.061 42.267 41.003 39.767 38.559 37.377 36.220 35.087 33.977 32.889 31.822 30.776 29.749 28.741 27.751 26.779 25.823 24.884 23.961 23.052 22.158 21.279 150.107 136.273 124.313 113.879 104.686 96.516 89.198 82.595 76.600 71.127 66.102 61.469 57.177 53.184 49.457 42.684 41.426 40.195 38.993 37.817 36.666 35.540 34.437 33.356 32.297 31.258 30.240 29.240 28.259 27.296 26.350 25.420 24.506 23.608 22.724 21.854 150.733 136.828 124.819 114.349 105.129 96.937 89.601 82.984 76.979 71.498 66.469 61.834 57.542 53.552 49.829 43.071 41.816 40.589 39.391 38.219 37.073 35.952 34.854 33.778 32.725 31.692 30.679 29.686 28.711 27.754 26.815 25.892 24.985 24.093 23.217 22.354 99999.999 137.377 125.318 114.811 105.563 97.349 89.995 83.364 77.348 71.858 66.824 62.184 57.891 53.902 50.182 43.433 42.180 40.956 39.761 38.593 37.450 36.332 35.237 34.166 33.116 32.087 31.079 30.090 29.120 28.168 27.233 26.315 25.413 24.527 23.655 22.798 S2-2 S2(-2) P-T:All Charge =-2. Radius(Å) = 3.00 Alk. = 0.000 Ref: Shock07 4 0.250 1 0.250 4 1.750 6 -1.000 2 1.303 1.312 1.305 1.280 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.303 1.312 1.305 1.280 1.237 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.303 1.312 1.305 1.280 1.237 1.178 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.304 1.312 1.305 1.280 1.237 1.178 1.106 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.304 1.312 1.305 1.279 1.236 1.178 1.106 1.022 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.304 1.312 1.305 1.279 1.236 1.178 1.106 1.023 0.927 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.304 1.312 1.305 1.279 1.236 1.178 1.106 1.023 0.928 0.822 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.305 1.311 1.304 1.278 1.236 1.178 1.106 1.023 0.929 0.823 0.704 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.306 1.311 1.303 1.278 1.235 1.177 1.106 1.023 0.929 0.824 0.707 0.574 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.306 1.311 1.303 1.277 1.234 1.177 1.106 1.024 0.930 0.826 0.710 0.579 0.428 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.307 1.310 1.302 1.276 1.233 1.176 1.106 1.024 0.932 0.829 0.714 0.585 0.438 0.264 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.309 1.309 1.300 1.274 1.232 1.176 1.106 1.025 0.933 0.832 0.719 0.593 0.451 0.284 0.069 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.309 1.308 1.299 1.273 1.231 1.175 1.106 1.025 0.935 0.834 0.722 0.599 0.460 0.299 0.093 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.311 1.307 1.297 1.271 1.230 1.174 1.105 1.026 0.936 0.837 0.727 0.606 0.472 0.318 0.125 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.311 1.306 1.295 1.269 1.228 1.173 1.105 1.026 0.938 0.839 0.732 0.614 0.483 0.336 0.155 -0.010 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.312 1.304 1.293 1.267 1.226 1.172 1.104 1.027 0.939 0.842 0.736 0.620 0.494 0.352 0.183 -0.024 -0.076 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.313 1.303 1.291 1.265 1.225 1.170 1.104 1.027 0.940 0.844 0.740 0.626 0.503 0.367 0.208 -0.014 -0.070 -0.129 -0.208 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.313 1.301 1.289 1.263 1.223 1.169 1.103 1.027 0.941 0.846 0.743 0.632 0.512 0.381 0.230 0.000 -0.057 -0.115 -0.177 -0.252 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.313 1.299 1.287 1.261 1.221 1.168 1.102 1.027 0.942 0.848 0.747 0.637 0.520 0.393 0.250 0.015 -0.042 -0.099 -0.159 -0.222 -0.294 -0.382 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.313 1.297 1.284 1.259 1.219 1.166 1.101 1.027 0.942 0.850 0.750 0.642 0.527 0.404 0.268 0.029 -0.026 -0.083 -0.141 -0.201 -0.265 -0.336 -0.415 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.313 1.295 1.282 1.256 1.217 1.165 1.101 1.026 0.943 0.852 0.753 0.647 0.534 0.414 0.284 0.043 -0.012 -0.067 -0.124 -0.182 -0.243 -0.307 -0.375 -0.450 -0.533 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.313 1.293 1.279 1.254 1.215 1.163 1.100 1.026 0.944 0.853 0.755 0.651 0.540 0.423 0.297 0.056 0.002 -0.052 -0.108 -0.165 -0.223 -0.283 -0.346 -0.413 -0.484 -0.561 -0.642 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.312 1.291 1.277 1.252 1.213 1.161 1.099 1.026 0.944 0.855 0.758 0.655 0.546 0.431 0.310 0.068 0.015 -0.038 -0.093 -0.148 -0.205 -0.263 -0.323 -0.385 -0.450 -0.518 -0.590 -0.664 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.312 1.289 1.274 1.249 1.211 1.160 1.097 1.025 0.944 0.856 0.760 0.659 0.551 0.439 0.320 0.079 0.028 -0.025 -0.078 -0.132 -0.188 -0.244 -0.302 -0.361 -0.423 -0.486 -0.551 -0.619 -0.688 -0.759 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.311 1.287 1.272 1.247 1.208 1.158 1.096 1.025 0.945 0.857 0.762 0.662 0.556 0.445 0.330 0.090 0.039 -0.012 -0.064 -0.117 -0.172 -0.227 -0.283 -0.340 -0.399 -0.459 -0.520 -0.583 -0.648 -0.713 -0.778 99999.999 99999.999 99999.999 99999.999 99999.999 1.310 1.284 1.269 1.244 1.206 1.156 1.095 1.024 0.945 0.858 0.764 0.665 0.561 0.451 0.338 0.100 0.051 0.000 -0.051 -0.104 -0.157 -0.210 -0.265 -0.321 -0.378 -0.436 -0.494 -0.554 -0.615 -0.676 -0.738 -0.800 -0.861 99999.999 99999.999 99999.999 1.309 1.282 1.266 1.241 1.204 1.154 1.094 1.023 0.945 0.859 0.766 0.668 0.565 0.457 0.345 0.110 0.061 0.011 -0.039 -0.090 -0.142 -0.195 -0.249 -0.303 -0.358 -0.414 -0.471 -0.529 -0.587 -0.646 -0.704 -0.763 -0.822 -0.879 99999.999 99999.999 1.308 1.279 1.263 1.239 1.202 1.152 1.092 1.023 0.945 0.860 0.768 0.671 0.568 0.462 0.352 0.120 0.071 0.022 -0.027 -0.078 -0.129 -0.181 -0.233 -0.286 -0.340 -0.395 -0.450 -0.506 -0.562 -0.619 -0.676 -0.732 -0.789 -0.844 -0.899 -0.952 1.307 1.277 1.260 1.236 1.199 1.150 1.091 1.022 0.945 0.860 0.769 0.673 0.572 0.467 0.358 0.128 0.081 0.033 -0.016 -0.066 -0.116 -0.167 -0.218 -0.271 -0.323 -0.377 -0.431 -0.485 -0.540 -0.595 -0.650 -0.705 -0.760 -0.814 -0.867 -0.919 1.288 1.246 1.228 1.206 1.173 1.128 1.074 1.011 0.940 0.863 0.780 0.692 0.599 0.504 0.405 0.199 0.157 0.114 0.071 0.028 -0.016 -0.060 -0.105 -0.150 -0.195 -0.241 -0.287 -0.333 -0.380 -0.426 -0.473 -0.520 -0.567 -0.614 -0.661 -0.707 1.259 1.210 1.192 1.172 1.142 1.102 1.053 0.995 0.930 0.858 0.782 0.700 0.615 0.527 0.436 0.248 0.209 0.170 0.131 0.092 0.052 0.012 -0.028 -0.069 -0.110 -0.151 -0.192 -0.233 -0.275 -0.317 -0.359 -0.401 -0.443 -0.486 -0.528 -0.571 1.222 1.168 1.151 1.134 1.108 1.073 1.028 0.975 0.915 0.849 0.778 0.703 0.624 0.542 0.457 0.282 0.246 0.210 0.174 0.138 0.101 0.064 0.027 -0.010 -0.048 -0.085 -0.123 -0.161 -0.199 -0.238 -0.276 -0.315 -0.353 -0.392 -0.431 -0.470 1.179 1.121 1.106 1.093 1.072 1.041 1.001 0.952 0.897 0.836 0.770 0.699 0.626 0.549 0.470 0.307 0.273 0.240 0.206 0.172 0.137 0.103 0.068 0.034 -0.001 -0.036 -0.071 -0.107 -0.142 -0.178 -0.213 -0.249 -0.285 -0.321 -0.358 -0.394 1.130 1.071 1.059 1.049 1.033 1.006 0.971 0.927 0.876 0.819 0.758 0.692 0.623 0.551 0.477 0.324 0.292 0.260 0.229 0.197 0.165 0.132 0.100 0.067 0.034 0.001 -0.032 -0.065 -0.098 -0.131 -0.165 -0.199 -0.232 -0.266 -0.300 -0.334 1.076 1.017 1.008 1.004 0.991 0.970 0.938 0.899 0.852 0.800 0.742 0.681 0.617 0.549 0.479 0.335 0.305 0.275 0.245 0.215 0.184 0.154 0.123 0.092 0.061 0.030 -0.001 -0.032 -0.064 -0.095 -0.127 -0.159 -0.191 -0.223 -0.255 -0.287 1.018 0.960 0.956 0.956 0.948 0.931 0.904 0.869 0.826 0.778 0.725 0.667 0.607 0.543 0.478 0.341 0.313 0.284 0.256 0.227 0.198 0.169 0.140 0.111 0.082 0.052 0.023 -0.007 -0.037 -0.067 -0.097 -0.127 -0.158 -0.188 -0.219 -0.249 99999.999 0.901 0.901 0.906 0.903 0.890 0.868 0.837 0.799 0.754 0.705 0.651 0.594 0.535 0.473 0.343 0.316 0.289 0.262 0.235 0.208 0.180 0.152 0.125 0.097 0.069 0.040 0.012 -0.017 -0.045 -0.074 -0.103 -0.132 -0.161 -0.190 -0.219 S2-2 S2(-2) P-T:All Charge =-2. Radius(Å) = 3.00 Alk. = 0.000 Ref: Shock07 4 2.000 1 2.000 4 -1.000 2 -3.500 31 267.476 243.366 222.574 204.478 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 267.476 243.367 222.574 204.479 188.572 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 267.479 243.369 222.577 204.481 188.574 174.459 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 267.485 243.374 222.581 204.486 188.579 174.464 161.828 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 267.494 243.383 222.589 204.493 188.586 174.471 161.836 150.432 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 267.508 243.397 222.602 204.506 188.598 174.483 161.848 150.444 140.069 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 267.530 243.417 222.622 204.524 188.616 174.501 161.865 150.462 140.088 130.574 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 267.562 243.447 222.649 204.551 188.642 174.526 161.891 150.488 140.116 130.604 121.799 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 267.606 243.487 222.688 204.587 188.677 174.561 161.925 150.524 140.154 130.645 121.847 113.610 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 267.664 243.541 222.739 204.636 188.724 174.607 161.972 150.571 140.204 130.700 121.911 113.691 105.871 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 267.740 243.612 222.805 204.699 188.786 174.667 162.032 150.633 140.268 130.771 121.993 113.793 106.015 98.409 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 267.837 243.703 222.891 204.781 188.865 174.745 162.109 150.712 140.351 130.860 122.095 113.919 106.189 98.701 90.838 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 267.913 243.773 222.957 204.844 188.925 174.804 162.169 150.772 140.414 130.929 122.172 114.013 106.314 98.898 91.337 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 268.021 243.873 223.051 204.934 189.012 174.889 162.254 150.858 140.504 131.025 122.280 114.142 106.484 99.151 91.840 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 268.129 243.973 223.145 205.023 189.098 174.973 162.337 150.943 140.592 131.119 122.385 114.266 106.642 99.376 92.231 74.671 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 268.236 244.072 223.238 205.111 189.183 175.056 162.420 151.027 140.678 131.211 122.487 114.385 106.791 99.580 92.559 78.410 74.302 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 268.342 244.170 223.330 205.199 189.268 175.139 162.502 151.109 140.763 131.301 122.586 114.500 106.932 99.768 92.845 79.516 76.426 72.893 68.681 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 268.448 244.268 223.422 205.286 189.351 175.221 162.583 151.191 140.847 131.390 122.683 114.610 107.065 99.942 93.098 80.162 77.398 74.463 71.255 67.676 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 268.554 244.365 223.513 205.372 189.434 175.302 162.663 151.272 140.930 131.477 122.778 114.717 107.192 100.103 93.326 80.626 78.021 75.340 72.535 69.552 66.343 62.904 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 268.659 244.462 223.603 205.458 189.517 175.382 162.742 151.351 141.012 131.563 122.870 114.820 107.313 100.254 93.533 80.993 78.484 75.941 73.339 70.649 67.837 64.882 61.784 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 268.763 244.558 223.693 205.543 189.599 175.462 162.821 151.430 141.092 131.647 122.960 114.920 107.429 100.396 93.722 81.301 78.855 76.400 73.919 71.394 68.805 66.134 63.370 60.517 57.594 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 268.867 244.653 223.782 205.628 189.680 175.541 162.899 151.508 141.172 131.729 123.048 115.018 107.541 100.530 93.895 81.567 79.168 76.773 74.373 71.954 69.503 67.007 64.455 61.845 59.179 56.472 53.748 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 268.971 244.749 223.871 205.712 189.761 175.619 162.976 151.586 141.251 131.811 123.135 115.112 107.648 100.656 94.054 81.804 79.439 77.090 74.747 72.401 70.043 67.663 65.253 62.807 60.324 57.810 55.275 52.735 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 269.074 244.843 223.959 205.796 189.841 175.697 163.052 151.662 141.328 131.891 123.220 115.204 107.751 100.776 94.202 82.018 79.681 77.366 75.066 72.774 70.482 68.184 65.872 63.542 61.191 58.819 56.432 54.037 51.648 49.277 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 269.177 244.937 224.047 205.879 189.920 175.774 163.128 151.738 141.405 131.970 123.303 115.294 107.850 100.890 94.339 82.213 79.900 77.613 75.346 73.095 70.853 68.615 66.375 64.129 61.874 59.609 57.335 55.057 52.783 50.520 48.278 99999.999 99999.999 99999.999 99999.999 99999.999 269.279 245.031 224.134 205.961 189.999 175.850 163.203 151.813 141.481 132.049 123.385 115.382 107.947 100.999 94.467 82.395 80.100 77.836 75.596 73.378 71.175 68.983 66.798 64.615 62.433 60.248 58.062 55.876 53.695 51.523 49.369 47.239 45.141 99999.999 99999.999 99999.999 269.381 245.124 224.221 206.043 190.078 175.926 163.278 151.887 141.556 132.126 123.466 115.468 108.040 101.104 94.588 82.564 80.285 78.040 75.823 73.631 71.459 69.304 67.161 65.028 62.902 60.780 58.662 56.550 54.444 52.348 50.268 48.208 46.175 44.175 99999.999 99999.999 269.482 245.216 224.307 206.125 190.155 176.002 163.352 151.960 141.630 132.202 123.545 115.552 108.132 101.205 94.703 82.723 80.458 78.229 76.031 73.861 71.715 69.589 67.481 65.388 63.306 61.234 59.170 57.116 55.071 53.038 51.021 49.022 47.047 45.099 43.184 41.306 269.583 245.309 224.393 206.206 190.233 176.077 163.425 152.033 141.704 132.277 123.623 115.635 108.221 101.303 94.813 82.873 80.621 78.406 76.224 74.072 71.948 69.847 67.767 65.705 63.659 61.628 59.608 57.601 55.607 53.626 51.661 49.715 47.789 45.889 44.018 42.179 270.573 246.209 225.229 206.992 190.983 176.800 164.131 152.731 142.402 132.986 124.353 116.397 109.028 102.171 95.762 84.075 81.892 79.756 77.662 75.609 73.595 71.618 69.676 67.766 65.888 64.040 62.220 60.428 58.661 56.920 55.203 53.511 51.841 50.195 48.571 46.971 271.531 247.074 226.029 207.743 191.696 177.484 164.795 153.382 143.048 133.635 125.011 117.072 109.728 102.905 96.540 84.977 82.827 80.725 78.669 76.658 74.688 72.758 70.867 69.013 67.194 65.408 63.655 61.932 60.240 58.576 56.941 55.331 53.748 52.190 50.657 49.147 272.464 247.912 226.800 208.464 192.378 178.137 165.426 153.998 143.655 134.238 125.618 117.687 110.358 103.555 97.217 85.728 83.596 81.514 79.479 77.490 75.544 73.641 71.777 69.951 68.162 66.408 64.688 63.001 61.345 59.720 58.123 56.555 55.014 53.499 52.009 50.545 273.377 248.726 227.547 209.161 193.037 178.765 166.031 154.586 144.231 134.807 126.186 118.259 110.937 104.147 97.825 86.383 84.263 82.193 80.172 78.197 76.266 74.378 72.531 70.723 68.952 67.218 65.518 63.852 62.218 60.615 59.041 57.497 55.980 54.490 53.027 51.588 274.274 249.522 228.275 209.838 193.675 179.373 166.614 155.150 144.782 135.349 126.723 118.796 111.477 104.694 98.383 86.972 84.860 82.798 80.786 78.820 76.900 75.022 73.186 71.389 69.631 67.909 66.222 64.570 62.950 61.361 59.803 58.274 56.773 55.300 53.853 52.431 275.158 250.302 228.986 210.498 194.295 179.962 167.179 155.695 145.312 135.869 127.236 119.305 111.988 105.208 98.903 87.512 85.405 83.349 81.343 79.384 77.470 75.600 73.771 71.983 70.232 68.519 66.842 65.198 63.588 62.010 60.462 58.943 57.453 55.991 54.555 53.145 276.031 251.068 229.682 211.144 194.901 180.536 167.727 156.224 145.825 136.370 127.729 119.793 112.473 105.694 99.392 88.014 85.911 83.859 81.857 79.902 77.993 76.128 74.304 72.521 70.777 69.070 67.399 65.762 64.159 62.587 61.047 59.536 58.053 56.599 55.171 53.769 99999.999 251.824 230.367 211.776 195.493 181.097 168.263 156.738 146.323 136.855 128.204 120.262 112.938 106.157 99.856 88.486 86.385 84.335 82.336 80.384 78.479 76.617 74.797 73.018 71.278 69.575 67.909 66.277 64.678 63.112 61.576 60.070 58.594 57.144 55.722 54.326 S3-2 S3(-2) P-T:All Charge =-2. Radius(Å) = 3.00 Alk. = 0.000 Ref: Shock07 4 1.500 1 0.500 4 2.500 6 -2.000 2 -11.106 -10.233 -9.594 -9.132 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -11.106 -10.233 -9.594 -9.132 -8.810 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -11.106 -10.233 -9.594 -9.132 -8.809 -8.600 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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-8.314 -8.132 -8.001 -7.914 -7.862 -7.841 -7.845 -7.872 -7.918 -8.058 -8.093 -8.130 -8.169 -8.210 -8.252 -8.296 -8.342 -8.389 -8.438 -8.489 -8.541 -8.594 -8.649 -8.705 -8.762 -8.821 -8.881 -8.943 -9.005 -9.069 S3-2 S3(-2) P-T:All Charge =-2. Radius(Å) = 3.00 Alk. = 0.000 Ref: Shock07 4 4.000 1 3.000 4 -2.000 2 -5.000 31 369.140 335.559 306.504 281.152 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 369.140 335.559 306.504 281.152 258.812 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 369.145 335.563 306.508 281.155 258.816 238.944 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 369.153 335.571 306.515 281.162 258.823 238.951 221.117 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 369.167 335.584 306.527 281.174 258.834 238.963 221.128 204.987 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 369.189 335.604 306.547 281.193 258.852 238.981 221.147 205.006 190.276 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 369.223 335.635 306.576 281.221 258.880 239.008 221.174 205.035 190.306 176.747 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 369.271 335.680 306.617 281.261 258.919 239.047 221.214 205.076 190.350 176.796 164.189 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 369.337 335.741 306.675 281.316 258.972 239.100 221.268 205.132 190.411 176.864 164.270 152.405 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 369.425 335.822 306.752 281.389 259.044 239.171 221.340 205.207 190.491 176.953 164.376 152.542 141.189 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 369.540 335.928 306.852 281.485 259.138 239.264 221.434 205.304 190.594 177.068 164.511 152.715 141.438 130.271 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 369.688 336.065 306.981 281.608 259.257 239.382 221.553 205.428 190.726 177.213 164.681 152.928 141.736 130.776 119.019 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 369.802 336.170 307.080 281.703 259.350 239.473 221.646 205.523 190.827 177.324 164.809 153.087 141.953 131.119 119.864 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 369.966 336.321 307.222 281.839 259.481 239.603 221.776 205.658 190.969 177.480 164.987 153.306 142.244 131.558 120.733 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 370.128 336.471 307.362 281.973 259.611 239.732 221.906 205.790 191.109 177.632 165.160 153.514 142.516 131.950 121.416 95.155 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 370.290 336.619 307.502 282.106 259.741 239.859 222.034 205.921 191.247 177.781 165.328 153.714 142.770 132.305 121.993 101.200 94.906 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 370.450 336.767 307.640 282.238 259.868 239.985 222.160 206.051 191.382 177.926 165.491 153.906 143.010 132.631 122.496 103.001 98.355 92.969 86.424 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 370.610 336.913 307.777 282.369 259.995 240.110 222.285 206.178 191.515 178.069 165.649 154.090 143.238 132.932 122.942 104.063 99.944 95.534 90.661 85.145 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 370.768 337.059 307.914 282.499 260.121 240.233 222.408 206.304 191.645 178.208 165.803 154.267 143.453 133.211 123.343 104.834 100.972 96.974 92.761 88.239 83.321 77.989 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 370.926 337.203 308.049 282.628 260.245 240.356 222.530 206.428 191.774 178.345 165.953 154.439 143.658 133.472 123.706 105.447 101.741 97.969 94.088 90.047 85.792 81.281 76.508 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 371.083 337.347 308.184 282.756 260.369 240.477 222.651 206.550 191.901 178.480 166.100 154.604 143.853 133.715 124.035 105.962 102.361 98.732 95.049 91.281 87.395 83.358 79.152 74.777 70.264 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 371.239 337.490 308.317 282.883 260.492 240.597 222.771 206.672 192.027 178.612 166.243 154.765 144.040 133.943 124.336 106.410 102.886 99.356 95.805 92.211 88.552 84.807 80.957 76.993 72.922 68.765 64.560 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 371.394 337.631 308.450 283.009 260.613 240.716 222.889 206.792 192.150 178.742 166.384 154.920 144.219 134.158 124.612 106.809 103.343 99.888 96.431 92.958 89.452 85.899 82.284 78.597 74.836 71.009 67.132 63.232 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 371.548 337.773 308.582 283.134 260.734 240.834 223.006 206.910 192.272 178.870 166.521 155.072 144.391 134.361 124.865 107.169 103.750 100.353 96.967 93.583 90.187 86.769 83.317 79.824 76.284 72.698 69.074 65.425 61.773 58.139 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 371.702 337.913 308.713 283.259 260.854 240.951 223.122 207.027 192.392 178.996 166.655 155.219 144.556 134.553 125.100 107.500 104.119 100.768 97.439 94.122 90.809 87.491 84.159 80.806 77.427 74.020 70.588 67.138 63.683 60.237 56.817 99999.999 99999.999 99999.999 99999.999 99999.999 371.855 338.052 308.843 283.382 260.973 241.067 223.238 207.143 192.511 179.120 166.787 155.362 144.716 134.736 125.318 107.807 104.458 101.145 97.861 94.599 91.351 88.109 84.868 81.620 78.362 75.090 71.806 68.512 65.215 61.926 58.655 55.418 52.226 99999.999 99999.999 99999.999 372.007 338.191 308.972 283.505 261.091 241.183 223.352 207.258 192.629 179.242 166.917 155.502 144.871 134.910 125.522 108.093 104.771 101.490 98.244 95.026 91.830 88.650 85.480 82.315 79.150 75.983 72.813 69.642 66.473 63.312 60.168 57.051 53.971 50.938 99999.999 99999.999 372.158 338.329 309.101 283.627 261.208 241.297 223.465 207.372 192.745 179.363 167.044 155.639 145.021 135.078 125.714 108.362 105.064 101.811 98.596 95.415 92.262 89.132 86.019 82.920 79.829 76.745 73.667 70.593 67.527 64.472 61.435 58.420 55.438 52.495 49.601 46.761 372.309 338.466 309.229 283.748 261.324 241.410 223.577 207.484 192.860 179.482 167.170 155.774 145.167 135.241 125.899 108.616 105.339 102.109 98.922 95.773 92.656 89.567 86.502 83.456 80.426 77.409 74.404 71.410 68.428 65.461 62.512 59.585 56.688 53.825 51.005 48.233 373.779 339.800 310.469 284.921 262.448 242.502 224.651 208.557 193.945 180.597 168.332 157.003 146.484 136.673 127.479 110.642 107.487 104.394 101.359 98.379 95.451 92.573 89.741 86.953 84.207 81.501 78.832 76.199 73.600 71.035 68.503 66.002 63.533 61.094 58.688 56.313 375.192 341.076 311.652 286.034 263.511 243.529 225.656 209.550 194.941 181.607 169.369 158.079 147.613 137.870 128.760 112.153 109.055 106.025 103.057 100.150 97.301 94.507 91.765 89.073 86.430 83.832 81.278 78.767 76.296 73.864 71.470 69.112 66.790 64.502 62.248 60.026 376.559 342.305 312.787 287.100 264.525 244.505 226.605 210.484 195.870 182.540 170.317 159.051 148.619 138.918 129.862 113.397 110.334 107.340 104.412 101.546 98.741 95.993 93.300 90.660 88.071 85.531 83.037 80.587 78.181 75.817 73.492 71.206 68.958 66.745 64.568 62.424 377.891 343.496 313.883 288.127 265.499 245.439 227.511 211.371 196.745 183.414 171.197 159.945 149.535 139.864 130.844 114.473 111.433 108.463 105.560 102.722 99.944 97.226 94.565 91.957 89.402 86.897 84.440 82.029 79.662 77.338 75.056 72.813 70.609 68.442 66.310 64.213 379.194 344.654 314.946 289.120 266.439 246.339 228.380 212.218 197.579 184.241 172.025 160.780 150.383 140.732 131.737 115.433 112.408 109.455 106.570 103.750 100.992 98.294 95.654 93.069 90.537 88.055 85.623 83.237 80.897 78.601 76.346 74.132 71.957 69.820 67.719 65.653 380.473 345.786 315.981 290.085 267.351 247.209 229.219 213.033 198.377 185.030 172.810 161.567 151.178 141.539 132.562 116.305 113.292 110.351 107.478 104.672 101.928 99.245 96.620 94.050 91.534 89.070 86.655 84.288 81.966 79.689 77.454 75.260 73.106 70.989 68.910 66.866 381.732 346.896 316.992 291.025 268.238 248.054 230.031 213.821 199.147 185.787 173.560 162.315 151.930 142.298 133.332 117.109 114.105 111.173 108.309 105.513 102.779 100.107 97.493 94.935 92.431 89.979 87.577 85.223 82.915 80.652 78.431 76.252 74.112 72.011 69.947 67.918 99999.999 347.988 317.983 291.944 269.103 248.878 230.821 214.585 199.891 186.517 174.280 163.031 152.645 143.017 134.059 117.860 114.861 111.936 109.079 106.290 103.564 100.899 98.293 95.744 93.249 90.807 88.414 86.070 83.772 81.519 79.309 77.140 75.012 72.922 70.869 68.852 S3- S3(-1) P-T:All Charge =-1. Radius(Å) = 1.81 Alk. = 0.000 Ref: Pkr15 4 2.625 1 0.625 4 2.375 6 -2.500 2 -18.934 -17.699 -16.951 -16.534 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -18.934 -17.699 -16.951 -16.534 -16.361 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -18.933 -17.698 -16.951 -16.533 -16.360 -16.379 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -18.653 -17.496 -16.773 -16.357 -16.171 -16.165 -16.304 -16.564 -16.930 -17.390 -17.937 -18.572 -19.297 -20.130 -21.132 -23.010 -23.544 -24.141 -24.829 -25.645 -26.639 -27.854 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -18.630 -17.479 -16.758 -16.342 -16.155 -16.147 -16.283 -16.539 -16.899 -17.352 -17.890 -18.510 -19.214 -20.014 -20.955 -22.789 -23.277 -23.809 -24.398 -25.061 -25.824 -26.712 -27.746 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -18.607 -17.463 -16.744 -16.328 -16.140 -16.130 -16.262 -16.515 -16.870 -17.315 -17.844 -18.451 -19.136 -19.908 -20.797 -22.597 -23.052 -23.540 -24.069 -24.648 -25.290 -26.009 -26.820 -27.733 -28.745 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -18.584 -17.447 -16.730 -16.314 -16.125 -16.113 -16.243 -16.491 -16.841 -17.280 -17.800 -18.395 -19.064 -19.810 -20.657 -22.426 -22.856 -23.313 -23.800 -24.325 -24.894 -25.514 -26.197 -26.948 -27.771 -28.664 -29.615 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -18.563 -17.432 -16.717 -16.301 -16.111 -16.096 -16.224 -16.468 -16.813 -17.246 -17.758 -18.342 -18.996 -19.721 -20.531 -22.271 -22.682 -23.114 -23.571 -24.056 -24.575 -25.133 -25.734 -26.383 -27.085 -27.839 -28.642 -29.485 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -18.542 -17.418 -16.704 -16.288 -16.097 -16.081 -16.205 -16.446 -16.786 -17.213 -17.717 -18.292 -18.933 -19.639 -20.419 -22.130 -22.523 -22.936 -23.369 -23.825 -24.308 -24.820 -25.365 -25.947 -26.567 -27.227 -27.926 -28.658 -29.418 -30.196 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -18.522 -17.403 -16.692 -16.276 -16.084 -16.065 -16.187 -16.424 -16.760 -17.181 -17.679 -18.244 -18.873 -19.563 -20.319 -21.999 -22.378 -22.774 -23.188 -23.621 -24.075 -24.554 -25.059 -25.592 -26.154 -26.748 -27.372 -28.024 -28.699 -29.393 -30.096 99999.999 99999.999 99999.999 99999.999 99999.999 -18.502 -17.390 -16.680 -16.264 -16.071 -16.051 -16.170 -16.403 -16.735 -17.151 -17.641 -18.198 -18.817 -19.493 -20.230 -21.877 -22.244 -22.626 -23.023 -23.437 -23.869 -24.321 -24.795 -25.291 -25.811 -26.356 -26.925 -27.517 -28.129 -28.757 -29.396 -30.040 -30.683 99999.999 99999.999 99999.999 -18.483 -17.377 -16.668 -16.253 -16.058 -16.036 -16.153 -16.383 -16.710 -17.121 -17.605 -18.154 -18.763 -19.428 -20.148 -21.763 -22.120 -22.489 -22.872 -23.270 -23.683 -24.114 -24.563 -25.030 -25.518 -26.025 -26.552 -27.098 -27.661 -28.238 -28.826 -29.420 -30.015 -30.606 99999.999 99999.999 -18.465 -17.364 -16.657 -16.242 -16.046 -16.022 -16.136 -16.363 -16.686 -17.092 -17.570 -18.112 -18.713 -19.367 -20.074 -21.656 -22.002 -22.361 -22.732 -23.116 -23.514 -23.926 -24.355 -24.799 -25.260 -25.738 -26.232 -26.742 -27.267 -27.804 -28.351 -28.904 -29.459 -30.013 -30.562 -31.100 -18.447 -17.352 -16.647 -16.231 -16.034 -16.009 -16.120 -16.344 -16.663 -17.064 -17.536 -18.072 -18.664 -19.309 -20.004 -21.554 -21.892 -22.241 -22.601 -22.973 -23.357 -23.755 -24.166 -24.591 -25.030 -25.484 -25.952 -26.433 -26.927 -27.432 -27.945 -28.465 -28.988 -29.511 -30.030 -30.542 -18.300 -17.253 -16.561 -16.144 -15.937 -15.895 -15.985 -16.180 -16.465 -16.824 -17.247 -17.726 -18.253 -18.823 -19.432 -20.757 -21.038 -21.326 -21.619 -21.919 -22.224 -22.535 -22.852 -23.175 -23.503 -23.838 -24.178 -24.524 -24.875 -25.231 -25.591 -25.955 -26.322 -26.692 -27.064 -27.437 -18.199 -17.190 -16.508 -16.087 -15.871 -15.815 -15.885 -16.058 -16.314 -16.640 -17.026 -17.463 -17.942 -18.460 -19.010 -20.196 -20.445 -20.699 -20.957 -21.218 -21.484 -21.753 -22.027 -22.304 -22.585 -22.869 -23.157 -23.448 -23.743 -24.041 -24.343 -24.647 -24.953 -25.263 -25.574 -25.887 -18.136 -17.158 -16.481 -16.056 -15.830 -15.760 -15.813 -15.966 -16.199 -16.499 -16.854 -17.257 -17.699 -18.176 -18.682 -19.768 -19.995 -20.226 -20.460 -20.697 -20.937 -21.179 -21.425 -21.674 -21.925 -22.179 -22.436 -22.695 -22.957 -23.221 -23.487 -23.756 -24.027 -24.300 -24.575 -24.852 -18.103 -17.150 -16.476 -16.046 -15.810 -15.726 -15.765 -15.899 -16.112 -16.389 -16.719 -17.093 -17.505 -17.949 -18.420 -19.428 -19.638 -19.852 -20.068 -20.287 -20.508 -20.731 -20.957 -21.186 -21.416 -21.649 -21.883 -22.120 -22.359 -22.600 -22.843 -23.088 -23.334 -23.583 -23.833 -24.085 -18.095 -17.163 -16.490 -16.053 -15.807 -15.711 -15.735 -15.853 -16.048 -16.305 -16.613 -16.964 -17.350 -17.766 -18.207 -19.151 -19.349 -19.548 -19.750 -19.955 -20.161 -20.370 -20.581 -20.793 -21.008 -21.224 -21.443 -21.663 -21.885 -22.108 -22.334 -22.560 -22.789 -23.019 -23.251 -23.484 -18.107 -17.193 -16.521 -16.076 -15.819 -15.711 -15.721 -15.824 -16.003 -16.242 -16.531 -16.861 -17.224 -17.616 -18.032 -18.923 -19.109 -19.298 -19.488 -19.681 -19.876 -20.072 -20.270 -20.471 -20.673 -20.876 -21.081 -21.288 -21.497 -21.707 -21.918 -22.131 -22.346 -22.562 -22.779 -22.998 -18.136 -17.238 -16.565 -16.113 -15.845 -15.724 -15.721 -15.810 -15.973 -16.197 -16.468 -16.779 -17.123 -17.494 -17.889 -18.734 -18.910 -19.089 -19.270 -19.452 -19.637 -19.823 -20.012 -20.201 -20.393 -20.586 -20.780 -20.977 -21.174 -21.373 -21.574 -21.775 -21.979 -22.183 -22.389 -22.596 99999.999 -17.296 -16.621 -16.161 -15.882 -15.749 -15.733 -15.808 -15.958 -16.166 -16.422 -16.716 -17.043 -17.396 -17.771 -18.575 -18.744 -18.914 -19.086 -19.260 -19.436 -19.614 -19.793 -19.974 -20.157 -20.341 -20.527 -20.714 -20.902 -21.092 -21.284 -21.476 -21.670 -21.865 -22.062 -22.260 S3- S3(-1) P-T:All Charge =-1. Radius(Å) = 1.81 Alk. = 0.000 Ref: Pkr15 4 5.000 1 3.000 4 -4.750 31 -2.500 2 342.301 310.804 283.342 259.236 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 342.301 310.804 283.342 259.236 237.880 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 342.306 310.808 283.346 259.240 237.884 218.789 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 342.314 310.816 283.354 259.247 237.891 218.796 201.569 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 342.329 310.830 283.367 259.260 237.903 218.808 201.582 185.907 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 342.353 310.852 283.387 259.280 237.923 218.827 201.602 185.928 171.544 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 342.389 310.885 283.418 259.309 237.952 218.857 201.631 185.960 171.578 158.256 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 342.440 310.931 283.462 259.352 237.993 218.898 201.674 186.005 171.627 158.312 145.840 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 342.511 310.996 283.523 259.410 238.051 218.955 201.733 186.066 171.695 158.389 145.932 134.095 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 342.605 311.082 283.604 259.488 238.127 219.032 201.811 186.148 171.784 158.490 146.054 134.256 122.813 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 342.728 311.194 283.709 259.589 238.226 219.131 201.912 186.255 171.898 158.619 146.209 134.457 123.107 111.706 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 342.886 311.338 283.845 259.719 238.353 219.257 202.041 186.390 172.044 158.783 146.403 134.706 123.459 112.302 100.059 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 343.008 311.449 283.949 259.819 238.450 219.355 202.141 186.494 172.156 158.907 146.550 134.890 123.714 112.708 101.039 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 343.182 311.608 284.097 259.961 238.589 219.493 202.281 186.640 172.313 159.082 146.753 135.144 124.057 113.229 102.062 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 343.354 311.765 284.245 260.102 238.727 219.630 202.420 186.785 172.467 159.252 146.950 135.385 124.377 113.695 102.876 75.591 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 343.525 311.920 284.390 260.241 238.863 219.765 202.557 186.927 172.618 159.418 147.140 135.615 124.676 114.118 103.566 82.310 75.611 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 343.695 312.074 284.535 260.379 238.997 219.898 202.692 187.066 172.766 159.579 147.324 135.836 124.957 114.505 104.170 84.318 79.455 73.745 66.675 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 343.863 312.227 284.678 260.516 239.130 220.030 202.825 187.204 172.912 159.738 147.503 136.047 125.222 114.861 104.705 85.516 81.237 76.619 71.463 65.547 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 344.031 312.379 284.820 260.651 239.262 220.160 202.957 187.340 173.055 159.892 147.676 136.250 125.472 115.191 105.186 86.391 82.398 78.240 73.827 69.048 63.797 58.034 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 344.197 312.530 284.960 260.786 239.392 220.289 203.087 187.473 173.195 160.044 147.845 136.446 125.710 115.497 105.619 87.091 83.273 79.367 75.326 71.092 66.600 61.797 56.668 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 344.362 312.679 285.100 260.919 239.521 220.416 203.215 187.605 173.333 160.192 148.009 136.634 125.935 115.782 106.012 87.682 83.981 80.236 76.418 72.492 68.418 64.160 59.691 55.008 50.142 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 344.525 312.827 285.238 261.050 239.649 220.543 203.342 187.735 173.469 160.338 148.169 136.816 126.151 116.049 106.368 88.197 84.583 80.950 77.280 73.550 69.734 65.808 61.749 57.545 53.200 48.739 44.201 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 344.688 312.974 285.375 261.181 239.775 220.667 203.467 187.863 173.603 160.481 148.325 136.992 126.356 116.299 106.694 88.656 85.108 81.560 77.997 74.403 70.760 67.052 63.262 59.377 55.394 51.320 47.174 42.985 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 344.850 313.120 285.511 261.310 239.901 220.791 203.591 187.990 173.735 160.621 148.478 137.163 126.552 116.533 106.991 89.072 85.578 82.095 78.613 75.119 71.601 68.046 64.442 60.779 57.051 53.258 49.408 45.518 41.609 37.709 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 345.010 313.265 285.646 261.439 240.025 220.913 203.714 188.115 173.865 160.758 148.627 137.328 126.740 116.755 107.265 89.454 86.003 82.574 79.155 75.739 72.315 68.874 65.406 61.903 58.359 54.773 51.147 47.489 43.813 40.137 36.481 99999.999 99999.999 99999.999 99999.999 99999.999 345.170 313.409 285.780 261.566 240.148 221.034 203.835 188.238 173.993 160.894 148.773 137.489 126.922 116.965 107.518 89.808 86.394 83.008 79.642 76.287 72.937 69.584 66.219 62.836 59.431 56.000 52.544 49.067 45.577 42.085 38.606 35.155 31.748 99999.999 99999.999 99999.999 345.328 313.552 285.913 261.693 240.270 221.154 203.955 188.360 174.119 161.027 148.916 137.646 127.097 117.164 107.753 90.138 86.756 83.407 80.084 76.781 73.490 70.206 66.923 63.634 60.336 57.025 53.701 50.365 47.023 43.682 40.351 37.042 33.767 30.538 99999.999 99999.999 345.486 313.694 286.045 261.818 240.391 221.273 204.073 188.480 174.244 161.158 149.056 137.798 127.266 117.356 107.975 90.449 87.095 83.777 80.490 77.230 73.988 70.762 67.544 64.330 61.117 57.901 54.682 51.459 48.236 45.017 41.809 38.620 35.460 32.338 29.265 26.250 345.642 313.835 286.176 261.942 240.512 221.391 204.191 188.600 174.367 161.287 149.194 137.948 127.431 117.541 108.186 90.743 87.412 84.122 80.867 77.643 74.443 71.264 68.100 64.948 61.804 58.665 55.530 52.399 49.273 46.154 43.049 39.962 36.900 33.873 30.886 27.949 347.158 315.196 287.439 263.138 241.662 222.516 205.308 189.726 175.520 162.487 150.460 139.303 128.900 119.154 109.982 93.074 89.888 86.759 83.682 80.656 77.678 74.743 71.851 68.997 66.181 63.400 60.653 57.937 55.252 52.596 49.970 47.372 44.803 42.263 39.751 37.269 348.598 316.483 288.628 264.259 242.737 223.561 206.337 190.754 176.561 163.556 151.571 140.470 130.139 120.482 111.417 94.794 91.679 88.626 85.631 82.693 79.808 76.974 74.189 71.450 68.756 66.103 63.492 60.919 58.384 55.885 53.421 50.990 48.592 46.226 43.891 41.587 349.978 317.709 289.757 265.321 243.751 224.542 207.299 191.708 177.519 164.529 152.571 141.508 131.226 121.629 112.635 96.194 93.122 90.114 87.168 84.282 81.451 78.674 75.949 73.274 70.645 68.062 65.523 63.026 60.569 58.150 55.769 53.424 51.114 48.838 46.594 44.382 351.309 318.885 290.837 266.333 244.714 225.471 208.206 192.603 178.412 165.430 153.488 142.451 132.203 122.648 113.705 97.390 94.347 91.371 88.458 85.605 82.810 80.071 77.384 74.749 72.163 69.624 67.131 64.680 62.272 59.904 57.574 55.282 53.026 50.805 48.617 46.462 352.601 320.020 291.875 267.303 245.636 226.358 209.067 193.450 179.252 166.272 154.340 143.320 133.096 123.572 114.666 98.443 95.422 92.467 89.577 86.749 83.979 81.266 78.608 76.001 73.445 70.936 68.474 66.056 63.680 61.346 59.052 56.796 54.576 52.392 50.243 48.126 353.862 321.122 292.877 268.238 246.522 227.207 209.891 194.256 180.049 167.066 155.139 144.129 133.922 124.421 115.543 99.389 96.384 93.446 90.574 87.763 85.012 82.319 79.680 77.095 74.560 72.073 69.634 67.239 64.888 62.578 60.309 58.079 55.885 53.728 51.606 49.517 355.096 322.195 293.850 269.142 247.377 228.026 210.683 195.029 180.810 167.821 155.894 144.891 134.695 125.210 116.352 100.251 97.258 94.334 91.474 88.678 85.941 83.263 80.640 78.070 75.551 73.081 70.659 68.282 65.949 63.658 61.407 59.196 57.022 54.884 52.782 50.713 99999.999 323.243 294.797 270.020 248.205 228.817 211.446 195.772 181.540 168.543 156.613 145.612 135.423 125.949 117.107 101.047 98.063 95.149 92.300 89.514 86.789 84.121 81.510 78.952 76.446 73.989 71.580 69.217 66.897 64.620 62.384 60.187 58.028 55.906 53.819 51.765 S4-2 S4(-2) P-T:All Charge =-2. Radius(Å) = 3.00 Alk. = 0.000 Ref: Shock07 4 2.750 1 0.750 4 3.250 6 -3.000 2 -23.278 -21.558 -20.289 -19.353 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -23.278 -21.558 -20.289 -19.353 -18.676 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -23.278 -21.558 -20.289 -19.353 -18.675 -18.208 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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Radius(Å) = 3.00 Alk. = 0.000 Ref: Shock07 4 6.000 1 4.000 4 -3.000 2 -6.500 31 471.043 427.972 390.638 358.016 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 471.043 427.972 390.638 358.016 329.233 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 471.049 427.977 390.643 358.021 329.238 303.600 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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-24.641 -24.670 -24.753 -25.057 -25.137 -25.223 -25.314 -25.411 -25.513 -25.619 -25.731 -25.847 -25.968 -26.093 -26.223 -26.357 -26.494 -26.636 -26.782 -26.932 -27.086 -27.243 -27.403 -27.568 -34.763 -32.477 -30.592 -29.082 -27.883 -26.939 -26.203 -25.636 -25.209 -24.898 -24.684 -24.552 -24.490 -24.489 -24.542 -24.781 -24.848 -24.920 -24.998 -25.080 -25.168 -25.261 -25.358 -25.460 -25.566 -25.677 -25.791 -25.910 -26.033 -26.159 -26.290 -26.424 -26.562 -26.703 -26.848 -26.996 99999.999 -32.578 -30.678 -29.149 -27.931 -26.967 -26.211 -25.624 -25.176 -24.843 -24.606 -24.451 -24.365 -24.338 -24.364 -24.547 -24.602 -24.662 -24.728 -24.799 -24.875 -24.955 -25.040 -25.130 -25.224 -25.322 -25.424 -25.530 -25.640 -25.754 -25.872 -25.993 -26.118 -26.246 -26.378 -26.514 S5-2 S5(-2) P-T:All Charge =-2. Radius(Å) = 3.00 Alk. = 0.000 Ref: Shock07 4 8.000 1 5.000 4 -4.000 2 -8.000 31 573.185 520.604 474.976 435.069 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 573.185 520.604 474.976 435.069 399.830 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 573.192 520.611 474.982 435.076 399.836 368.420 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 573.206 520.624 474.994 435.087 399.847 368.432 340.173 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 573.230 520.645 475.014 435.107 399.866 368.451 340.193 314.552 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 573.267 520.680 475.047 435.138 399.897 368.482 340.224 314.585 291.121 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 573.323 520.732 475.096 435.185 399.943 368.528 340.271 314.635 291.175 269.506 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 573.404 520.806 475.166 435.252 400.009 368.594 340.339 314.706 291.252 269.593 249.365 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 573.515 520.908 475.262 435.345 400.099 368.684 340.431 314.803 291.358 269.713 249.510 230.373 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 573.663 521.044 475.390 435.468 400.220 368.805 340.555 314.932 291.498 269.871 249.701 230.623 212.186 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 573.856 521.221 475.557 435.629 400.377 368.962 340.715 315.100 291.679 270.075 249.944 230.938 212.645 194.340 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 574.104 521.449 475.772 435.835 400.579 369.163 340.919 315.314 291.909 270.332 250.248 231.326 213.194 195.272 175.699 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 574.296 521.625 475.937 435.994 400.734 369.317 341.077 315.478 292.085 270.528 250.477 231.615 213.592 195.906 177.244 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 574.570 521.876 476.174 436.220 400.955 369.537 341.300 315.711 292.333 270.803 250.797 232.011 214.127 196.719 178.847 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 574.842 522.125 476.408 436.445 401.174 369.755 341.521 315.939 292.577 271.071 251.106 232.389 214.626 197.445 180.117 136.284 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 575.112 522.373 476.640 436.667 401.391 369.970 341.739 316.165 292.816 271.333 251.405 232.750 215.092 198.103 181.192 147.033 136.317 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 575.380 522.618 476.871 436.887 401.605 370.183 341.954 316.387 293.051 271.588 251.694 233.096 215.531 198.706 182.130 150.243 142.462 133.338 122.077 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 575.647 522.862 477.099 437.106 401.818 370.393 342.166 316.605 293.281 271.838 251.976 233.428 215.946 199.262 182.964 152.150 145.305 137.923 129.691 120.268 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 575.911 523.104 477.326 437.323 402.029 370.601 342.376 316.821 293.508 272.083 252.249 233.747 216.338 199.776 183.711 153.539 147.153 140.507 133.459 125.835 117.473 108.318 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 576.175 523.344 477.551 437.538 402.237 370.808 342.583 317.034 293.731 272.323 252.516 234.055 216.711 200.255 184.385 154.649 148.541 142.297 135.843 129.086 121.925 114.279 106.130 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 576.436 523.582 477.775 437.751 402.444 371.012 342.788 317.244 293.951 272.559 252.775 234.351 217.065 200.701 184.997 155.584 149.663 143.677 137.578 131.310 124.814 118.030 110.918 103.478 95.760 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 576.696 523.819 477.997 437.963 402.649 371.214 342.991 317.452 294.168 272.790 253.029 234.638 217.403 201.119 185.553 156.397 150.614 144.808 138.945 132.990 126.904 120.645 114.182 107.495 100.593 93.515 86.326 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 576.954 524.055 478.217 438.173 402.853 371.414 343.192 317.657 294.381 273.017 253.276 234.916 217.726 201.510 186.062 157.122 151.445 145.772 140.079 134.341 128.531 122.619 116.581 110.399 104.066 97.595 91.016 84.378 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 577.211 524.289 478.436 438.381 403.055 371.613 343.391 317.859 294.591 273.240 253.518 235.185 218.035 201.879 186.528 157.778 152.186 146.617 141.053 135.475 129.863 124.195 118.453 112.621 106.690 100.661 94.548 88.376 82.181 76.005 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 577.466 524.521 478.653 438.588 403.255 371.810 343.588 318.059 294.799 273.459 253.755 235.447 218.332 202.227 186.956 158.380 152.858 147.373 141.911 136.456 130.993 125.506 119.979 114.401 108.763 103.060 97.299 91.492 85.661 79.833 74.042 99999.999 99999.999 99999.999 99999.999 99999.999 577.720 524.752 478.869 438.793 403.453 372.005 343.783 318.257 295.004 273.675 253.987 235.702 218.618 202.558 187.354 158.938 153.474 148.059 142.679 137.322 131.976 126.628 121.266 115.880 110.460 105.004 99.511 93.988 88.449 82.910 77.395 71.928 66.534 99999.999 99999.999 99999.999 577.972 524.982 479.083 438.997 403.651 372.198 343.976 318.453 295.206 273.887 254.214 235.950 218.895 202.873 187.724 159.459 154.045 148.688 143.377 138.101 132.850 127.612 122.379 117.141 111.891 106.625 101.341 96.042 90.736 85.434 80.151 74.906 69.718 64.607 99999.999 99999.999 578.224 525.210 479.296 439.200 403.846 372.390 344.167 318.647 295.405 274.097 254.438 236.193 219.163 203.175 188.074 159.949 154.578 149.271 144.018 138.810 133.637 128.490 123.361 118.242 113.127 108.011 102.893 97.772 92.654 87.545 82.456 77.400 72.392 67.448 62.582 57.809 578.473 525.437 479.508 439.401 404.040 372.581 344.356 318.839 295.603 274.303 254.657 236.430 219.424 203.467 188.407 160.412 155.079 149.816 144.613 139.462 134.354 129.283 124.240 119.219 114.213 109.219 104.235 99.259 94.293 89.343 84.416 79.520 74.668 69.871 65.141 60.491 580.901 527.638 481.558 441.345 405.912 374.408 346.167 320.659 297.462 276.231 256.685 238.592 221.760 206.027 191.250 164.092 158.986 153.975 149.053 144.215 139.456 134.771 130.156 125.607 121.120 116.692 112.320 108.001 103.734 99.517 95.348 91.226 87.152 83.126 79.147 75.217 583.223 529.735 483.505 443.184 407.674 376.120 347.850 322.337 299.156 277.963 258.479 240.471 223.748 208.149 193.537 166.819 161.824 156.931 152.136 147.435 142.822 138.295 133.848 129.478 125.182 120.956 116.798 112.704 108.673 104.701 100.787 96.929 93.125 89.374 85.675 82.025 585.458 531.746 485.366 444.937 409.349 377.740 349.436 323.906 300.727 279.554 260.107 242.154 225.504 209.995 195.491 169.051 164.122 159.300 154.581 149.959 145.430 140.991 136.637 132.366 128.173 124.055 120.009 116.033 112.123 108.277 104.494 100.770 97.103 93.493 89.936 86.431 587.626 533.686 487.157 446.621 410.953 379.286 350.942 325.389 302.202 281.037 261.611 243.695 227.094 211.647 197.219 170.970 166.086 161.311 156.641 152.072 147.598 143.217 138.923 134.714 130.586 126.536 122.560 118.657 114.822 111.055 107.351 103.709 100.126 96.601 93.132 89.716 589.738 535.569 488.889 448.245 412.497 380.770 352.383 326.802 303.600 282.433 263.018 245.124 228.557 213.155 198.781 172.670 167.818 163.077 158.442 153.910 149.474 145.133 140.881 136.716 132.633 128.629 124.702 120.848 117.064 113.349 109.699 106.112 102.586 99.118 95.707 92.351 591.806 537.404 490.572 449.818 413.989 382.201 353.769 328.156 304.935 283.759 264.347 246.466 229.921 214.550 200.215 174.206 169.378 164.662 160.053 155.548 151.141 146.829 142.607 138.473 134.423 130.453 126.560 122.742 118.995 115.318 111.706 108.158 104.672 101.246 97.876 94.562 593.838 539.199 492.212 451.348 415.438 383.587 355.108 329.461 306.216 285.027 265.611 247.735 231.204 215.854 201.549 175.615 170.805 166.108 161.519 157.034 152.648 148.358 144.160 140.049 136.023 132.078 128.212 124.420 120.700 117.050 113.467 109.949 106.492 103.095 99.756 96.473 99999.999 540.961 493.816 452.840 416.848 384.934 356.406 330.722 307.451 286.245 266.821 248.944 232.420 217.085 202.800 176.923 172.126 167.443 162.869 158.400 154.030 149.757 145.576 141.484 137.476 133.551 129.704 125.932 122.233 118.604 115.042 111.545 108.111 104.737 101.421 98.160 SO2,aq SO2(0) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 4 1.750 1 0.750 4 0.250 6 -1.000 2 4.097 2.980 1.861 0.779 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.097 2.980 1.861 0.779 -0.263 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.098 2.980 1.862 0.780 -0.262 -1.266 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.100 2.982 1.864 0.781 -0.260 -1.265 -2.238 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.103 2.985 1.867 0.784 -0.258 -1.262 -2.235 -3.186 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.109 2.990 1.871 0.789 -0.253 -1.257 -2.231 -3.181 -4.118 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.117 2.997 1.878 0.795 -0.247 -1.251 -2.224 -3.174 -4.110 -5.047 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.129 3.008 1.888 0.805 -0.237 -1.241 -2.214 -3.163 -4.098 -5.032 -5.986 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.145 3.022 1.902 0.818 -0.225 -1.228 -2.200 -3.148 -4.081 -5.013 -5.962 -6.959 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.166 3.041 1.919 0.835 -0.207 -1.211 -2.182 -3.128 -4.060 -4.988 -5.931 -6.916 -7.993 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.194 3.066 1.943 0.857 -0.185 -1.188 -2.158 -3.103 -4.031 -4.955 -5.890 -6.863 -7.914 -9.144 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.229 3.098 1.973 0.886 -0.156 -1.159 -2.128 -3.070 -3.996 -4.914 -5.840 -6.797 -7.819 -8.982 -10.580 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.257 3.123 1.996 0.908 -0.134 -1.137 -2.105 -3.046 -3.968 -4.883 -5.803 -6.748 -7.750 -8.872 -10.320 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.296 3.158 2.029 0.940 -0.103 -1.105 -2.072 -3.011 -3.930 -4.839 -5.750 -6.681 -7.658 -8.730 -10.043 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.335 3.192 2.061 0.971 -0.072 -1.074 -2.039 -2.976 -3.892 -4.796 -5.700 -6.618 -7.572 -8.603 -9.821 -13.885 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.373 3.227 2.093 1.002 -0.042 -1.043 -2.008 -2.942 -3.855 -4.755 -5.651 -6.557 -7.492 -8.487 -9.631 -12.194 -13.381 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.411 3.261 2.125 1.033 -0.012 -1.013 -1.976 -2.909 -3.819 -4.715 -5.604 -6.499 -7.416 -8.382 -9.464 -11.685 -12.409 -13.365 -14.697 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.449 3.295 2.157 1.063 0.018 -0.983 -1.945 -2.877 -3.784 -4.675 -5.559 -6.444 -7.346 -8.285 -9.316 -11.377 -11.955 -12.633 -13.465 -14.512 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.486 3.328 2.188 1.093 0.048 -0.953 -1.915 -2.845 -3.750 -4.637 -5.515 -6.391 -7.279 -8.196 -9.184 -11.150 -11.655 -12.217 -12.858 -13.609 -14.498 -15.542 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.523 3.361 2.219 1.123 0.077 -0.923 -1.885 -2.813 -3.716 -4.599 -5.472 -6.341 -7.216 -8.113 -9.065 -10.967 -11.428 -11.926 -12.472 -13.082 -13.773 -14.559 -15.448 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.560 3.394 2.249 1.153 0.106 -0.894 -1.855 -2.782 -3.682 -4.563 -5.430 -6.292 -7.156 -8.036 -8.957 -10.811 -11.242 -11.699 -12.189 -12.720 -13.302 -13.945 -14.658 -15.441 -16.287 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.597 3.427 2.280 1.182 0.135 -0.866 -1.825 -2.751 -3.649 -4.527 -5.390 -6.245 -7.100 -7.965 -8.859 -10.676 -11.084 -11.512 -11.963 -12.444 -12.960 -13.517 -14.121 -14.777 -15.482 -16.232 -17.015 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.633 3.459 2.310 1.211 0.163 -0.837 -1.796 -2.721 -3.617 -4.492 -5.350 -6.200 -7.046 -7.898 -8.771 -10.554 -10.945 -11.351 -11.775 -12.221 -12.692 -13.192 -13.727 -14.298 -14.907 -15.552 -16.228 -16.927 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.668 3.491 2.340 1.239 0.191 -0.809 -1.768 -2.691 -3.585 -4.457 -5.312 -6.156 -6.995 -7.836 -8.691 -10.444 -10.821 -11.210 -11.613 -12.033 -12.471 -12.932 -13.418 -13.931 -14.473 -15.043 -15.639 -16.257 -16.891 -17.533 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 4.704 3.523 2.369 1.268 0.219 -0.782 -1.740 -2.662 -3.554 -4.423 -5.275 -6.114 -6.946 -7.777 -8.617 -10.342 -10.708 -11.083 -11.470 -11.869 -12.283 -12.715 -13.165 -13.636 -14.130 -14.645 -15.182 -15.737 -16.308 -16.889 -17.474 99999.999 99999.999 99999.999 99999.999 99999.999 4.739 3.554 2.399 1.296 0.246 -0.754 -1.712 -2.632 -3.523 -4.390 -5.238 -6.073 -6.899 -7.722 -8.550 -10.248 -10.604 -10.968 -11.341 -11.724 -12.119 -12.527 -12.951 -13.391 -13.848 -14.322 -14.814 -15.321 -15.842 -16.373 -16.911 -17.450 -17.985 99999.999 99999.999 99999.999 4.774 3.585 2.428 1.324 0.273 -0.727 -1.684 -2.604 -3.493 -4.357 -5.202 -6.033 -6.853 -7.669 -8.487 -10.160 -10.508 -10.862 -11.223 -11.593 -11.972 -12.363 -12.765 -13.180 -13.609 -14.052 -14.509 -14.979 -15.461 -15.952 -16.449 -16.950 -17.449 -17.945 99999.999 99999.999 4.809 3.616 2.457 1.351 0.300 -0.700 -1.657 -2.576 -3.463 -4.325 -5.167 -5.994 -6.810 -7.619 -8.429 -10.078 -10.418 -10.763 -11.115 -11.474 -11.840 -12.215 -12.601 -12.996 -13.403 -13.821 -14.251 -14.691 -15.141 -15.599 -16.064 -16.532 -17.001 -17.468 -17.930 -18.383 4.843 3.647 2.485 1.379 0.327 -0.673 -1.630 -2.548 -3.434 -4.294 -5.133 -5.956 -6.767 -7.571 -8.373 -10.000 -10.333 -10.671 -11.014 -11.363 -11.719 -12.082 -12.453 -12.832 -13.221 -13.619 -14.026 -14.442 -14.867 -15.299 -15.736 -16.177 -16.620 -17.062 -17.500 -17.933 5.173 3.942 2.761 1.641 0.583 -0.420 -1.373 -2.285 -3.159 -4.003 -4.820 -5.615 -6.391 -7.153 -7.902 -9.379 -9.674 -9.968 -10.263 -10.558 -10.854 -11.151 -11.450 -11.750 -12.051 -12.354 -12.659 -12.965 -13.274 -13.583 -13.894 -14.206 -14.519 -14.832 -15.146 -15.459 5.482 4.219 3.018 1.887 0.821 -0.185 -1.139 -2.046 -2.913 -3.746 -4.548 -5.324 -6.078 -6.812 -7.529 -8.924 -9.198 -9.471 -9.743 -10.014 -10.284 -10.553 -10.822 -11.090 -11.358 -11.626 -11.894 -12.161 -12.429 -12.696 -12.963 -13.230 -13.497 -13.764 -14.030 -14.296 5.773 4.480 3.261 2.117 1.044 0.034 -0.921 -1.827 -2.689 -3.514 -4.306 -5.068 -5.806 -6.521 -7.216 -8.557 -8.818 -9.078 -9.335 -9.591 -9.846 -10.099 -10.351 -10.601 -10.851 -11.099 -11.346 -11.593 -11.838 -12.083 -12.327 -12.571 -12.813 -13.055 -13.297 -13.537 6.052 4.729 3.492 2.336 1.255 0.240 -0.717 -1.622 -2.482 -3.301 -4.085 -4.838 -5.564 -6.265 -6.944 -8.245 -8.498 -8.748 -8.996 -9.242 -9.486 -9.728 -9.968 -10.207 -10.444 -10.680 -10.914 -11.147 -11.379 -11.610 -11.839 -12.067 -12.295 -12.521 -12.747 -12.971 6.319 4.967 3.712 2.545 1.456 0.435 -0.524 -1.430 -2.288 -3.104 -3.882 -4.628 -5.344 -6.034 -6.701 -7.973 -8.219 -8.463 -8.703 -8.942 -9.178 -9.413 -9.645 -9.875 -10.103 -10.330 -10.555 -10.779 -11.001 -11.221 -11.441 -11.659 -11.876 -12.091 -12.306 -12.519 6.577 5.196 3.924 2.745 1.648 0.622 -0.340 -1.247 -2.105 -2.919 -3.694 -4.434 -5.143 -5.824 -6.481 -7.731 -7.972 -8.210 -8.445 -8.678 -8.909 -9.137 -9.363 -9.587 -9.809 -10.029 -10.247 -10.463 -10.678 -10.892 -11.103 -11.314 -11.523 -11.731 -11.937 -12.142 6.827 5.418 4.128 2.937 1.832 0.801 -0.165 -1.074 -1.931 -2.744 -3.516 -4.252 -4.956 -5.631 -6.280 -7.512 -7.748 -7.982 -8.213 -8.442 -8.668 -8.891 -9.112 -9.331 -9.548 -9.763 -9.976 -10.187 -10.396 -10.604 -10.810 -11.015 -11.218 -11.420 -11.620 -11.820 99999.999 5.634 4.325 3.123 2.010 0.973 0.004 -0.907 -1.766 -2.578 -3.348 -4.081 -4.781 -5.451 -6.094 -7.311 -7.544 -7.775 -8.002 -8.227 -8.450 -8.669 -8.887 -9.102 -9.315 -9.525 -9.734 -9.941 -10.146 -10.349 -10.551 -10.751 -10.950 -11.147 -11.343 -11.538 SO2,aq SO2(0) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 4 2.000 1 1.000 4 -0.500 31 -1.000 2 42.122 37.559 33.471 29.807 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 42.122 37.559 33.471 29.807 26.499 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 42.123 37.560 33.473 29.808 26.500 23.488 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 42.126 37.563 33.475 29.811 26.503 23.490 20.722 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 42.130 37.567 33.479 29.815 26.507 23.494 20.726 18.158 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 42.138 37.574 33.485 29.821 26.513 23.500 20.732 18.165 15.759 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 42.149 37.584 33.495 29.830 26.522 23.510 20.742 18.175 15.770 13.489 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 42.165 37.599 33.509 29.843 26.535 23.523 20.756 18.189 15.786 13.508 11.313 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 42.187 37.619 33.528 29.862 26.553 23.541 20.774 18.209 15.808 13.533 11.344 9.189 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 42.217 37.646 33.553 29.886 26.577 23.565 20.799 18.236 15.837 13.566 11.384 9.243 7.070 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 42.255 37.681 33.586 29.918 26.608 23.596 20.831 18.270 15.874 13.608 11.435 9.310 7.169 4.877 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 42.305 37.726 33.628 29.959 26.648 23.637 20.873 18.313 15.921 13.662 11.499 9.393 7.286 5.077 2.387 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 42.343 37.761 33.661 29.990 26.679 23.667 20.904 18.347 15.957 13.702 11.547 9.454 7.372 5.214 2.715 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 42.398 37.810 33.708 30.035 26.723 23.711 20.949 18.394 16.008 13.759 11.615 9.538 7.487 5.389 3.059 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 42.452 37.859 33.754 30.079 26.766 23.755 20.994 18.440 16.058 13.815 11.679 9.619 7.594 5.546 3.333 -3.217 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 42.505 37.908 33.800 30.123 26.809 23.798 21.038 18.486 16.107 13.869 11.742 9.695 7.694 5.688 3.566 -0.989 -2.756 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 42.558 37.956 33.845 30.166 26.852 23.840 21.081 18.531 16.155 13.922 11.803 9.768 7.788 5.818 3.770 -0.324 -1.481 -2.933 -4.855 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 42.611 38.004 33.890 30.209 26.894 23.882 21.123 18.575 16.202 13.974 11.861 9.838 7.876 5.938 3.951 0.075 -0.890 -1.979 -3.260 -4.808 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 42.664 38.052 33.934 30.252 26.935 23.923 21.165 18.619 16.249 14.024 11.918 9.906 7.960 6.049 4.113 0.366 -0.503 -1.440 -2.474 -3.641 -4.978 -6.501 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 42.716 38.099 33.979 30.294 26.977 23.964 21.207 18.662 16.294 14.074 11.974 9.970 8.039 6.151 4.259 0.600 -0.212 -1.065 -1.975 -2.961 -4.044 -5.242 -6.562 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 42.767 38.146 34.022 30.336 27.018 24.005 21.248 18.705 16.339 14.122 12.028 10.033 8.114 6.247 4.391 0.797 0.024 -0.775 -1.611 -2.494 -3.438 -4.454 -5.551 -6.731 -7.983 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 42.819 38.192 34.066 30.378 27.058 24.045 21.289 18.746 16.383 14.170 12.081 10.093 8.186 6.336 4.512 0.969 0.225 -0.537 -1.323 -2.141 -2.999 -3.904 -4.864 -5.883 -6.959 -8.084 -9.245 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 42.870 38.238 34.109 30.419 27.098 24.085 21.329 18.788 16.427 14.216 12.132 10.151 8.254 6.420 4.621 1.122 0.401 -0.333 -1.084 -1.857 -2.657 -3.489 -4.359 -5.270 -6.225 -7.219 -8.247 -9.299 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 42.920 38.284 34.152 30.460 27.138 24.124 21.369 18.829 16.470 14.262 12.182 10.208 8.320 6.498 4.721 1.262 0.558 -0.154 -0.878 -1.617 -2.376 -3.157 -3.965 -4.802 -5.671 -6.571 -7.499 -8.449 -9.414 -10.385 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 42.970 38.330 34.194 30.501 27.177 24.163 21.408 18.869 16.512 14.307 12.231 10.262 8.382 6.572 4.813 1.389 0.700 0.006 -0.697 -1.410 -2.137 -2.880 -3.643 -4.426 -5.233 -6.064 -6.917 -7.789 -8.675 -9.570 -10.466 99999.999 99999.999 99999.999 99999.999 99999.999 43.020 38.375 34.237 30.541 27.217 24.202 21.447 18.909 16.553 14.351 12.279 10.316 8.442 6.642 4.897 1.508 0.831 0.151 -0.534 -1.226 -1.929 -2.643 -3.371 -4.114 -4.875 -5.653 -6.449 -7.260 -8.084 -8.916 -9.753 -10.587 -11.414 99999.999 99999.999 99999.999 43.070 38.420 34.279 30.581 27.255 24.240 21.485 18.948 16.594 14.395 12.326 10.367 8.500 6.709 4.976 1.619 0.953 0.285 -0.386 -1.061 -1.744 -2.434 -3.135 -3.847 -4.572 -5.310 -6.062 -6.825 -7.599 -8.381 -9.167 -9.954 -10.736 -11.509 99999.999 99999.999 43.119 38.464 34.320 30.621 27.294 24.278 21.523 18.987 16.635 14.438 12.372 10.418 8.557 6.773 5.050 1.723 1.066 0.409 -0.249 -0.911 -1.577 -2.248 -2.927 -3.614 -4.311 -5.017 -5.733 -6.459 -7.193 -7.934 -8.679 -9.424 -10.167 -10.904 -11.632 -12.347 43.168 38.509 34.362 30.660 27.332 24.316 21.561 19.025 16.675 14.480 12.418 10.467 8.611 6.834 5.121 1.821 1.172 0.525 -0.123 -0.772 -1.424 -2.080 -2.741 -3.407 -4.080 -4.761 -5.449 -6.144 -6.846 -7.553 -8.263 -8.974 -9.684 -10.390 -11.088 -11.776 43.642 38.937 34.761 31.040 27.699 24.676 21.920 19.390 17.050 14.872 12.834 10.915 9.098 7.371 5.721 2.603 2.003 1.410 0.822 0.240 -0.338 -0.911 -1.481 -2.047 -2.611 -3.171 -3.729 -4.285 -4.839 -5.391 -5.940 -6.487 -7.032 -7.574 -8.113 -8.648 44.092 39.343 35.138 31.397 28.043 25.012 22.253 19.723 17.389 15.222 13.199 11.300 9.510 7.813 6.200 3.180 2.604 2.037 1.477 0.924 0.379 -0.161 -0.694 -1.222 -1.744 -2.261 -2.773 -3.281 -3.784 -4.283 -4.778 -5.269 -5.756 -6.239 -6.718 -7.194 44.522 39.729 35.496 31.736 28.368 25.328 22.564 20.034 17.702 15.542 13.529 11.644 9.870 8.195 6.607 3.650 3.089 2.537 1.994 1.459 0.932 0.412 -0.101 -0.607 -1.106 -1.600 -2.088 -2.570 -3.046 -3.518 -3.985 -4.446 -4.904 -5.357 -5.805 -6.249 44.937 40.101 35.840 32.060 28.678 25.629 22.859 20.325 17.994 15.838 13.831 11.956 10.195 8.535 6.964 4.051 3.501 2.960 2.428 1.904 1.390 0.883 0.383 -0.109 -0.594 -1.072 -1.544 -2.010 -2.471 -2.925 -3.374 -3.818 -4.257 -4.691 -5.120 -5.545 45.339 40.460 36.171 32.372 28.976 25.916 23.139 20.602 18.270 16.115 14.113 12.244 10.492 8.843 7.286 4.405 3.862 3.329 2.805 2.290 1.784 1.286 0.796 0.314 -0.161 -0.629 -1.090 -1.545 -1.994 -2.437 -2.874 -3.305 -3.732 -4.153 -4.569 -4.981 45.731 40.808 36.492 32.672 29.262 26.193 23.408 20.866 18.532 16.377 14.377 12.513 10.767 9.127 7.579 4.723 4.185 3.658 3.140 2.632 2.132 1.641 1.158 0.683 0.216 -0.244 -0.698 -1.145 -1.585 -2.019 -2.448 -2.871 -3.288 -3.700 -4.107 -4.509 46.115 41.148 36.803 32.964 29.540 26.459 23.667 21.120 18.783 16.626 14.627 12.766 11.025 9.391 7.850 5.013 4.480 3.957 3.444 2.940 2.446 1.960 1.483 1.013 0.551 0.097 -0.351 -0.791 -1.226 -1.654 -2.076 -2.492 -2.902 -3.308 -3.708 -4.103 99999.999 41.480 37.106 33.247 29.808 26.717 23.917 21.364 19.023 16.865 14.866 13.006 11.268 9.638 8.104 5.281 4.751 4.232 3.722 3.223 2.732 2.250 1.777 1.312 0.854 0.404 -0.039 -0.475 -0.904 -1.327 -1.744 -2.155 -2.561 -2.961 -3.356 -3.745 SO3-2 SO3(-2) P-T:All Charge =-2. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 3 -0.250 1 0.250 6 0.750 4 12.871 12.045 11.366 10.800 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.871 12.045 11.366 10.800 10.321 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.871 12.045 11.366 10.799 10.321 9.914 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.870 12.044 11.365 10.798 10.320 9.913 9.566 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.869 12.043 11.364 10.797 10.319 9.912 9.565 9.268 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.867 12.040 11.362 10.795 10.317 9.910 9.563 9.265 9.012 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.864 12.037 11.358 10.792 10.313 9.907 9.559 9.262 9.008 8.793 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.860 12.032 11.353 10.787 10.309 9.902 9.555 9.258 9.004 8.788 8.609 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.854 12.026 11.347 10.780 10.302 9.896 9.549 9.252 8.997 8.782 8.601 8.457 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.847 12.017 11.338 10.772 10.294 9.888 9.541 9.243 8.989 8.773 8.592 8.446 8.337 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.836 12.006 11.327 10.761 10.283 9.877 9.530 9.233 8.978 8.761 8.579 8.432 8.319 8.248 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.824 11.991 11.312 10.746 10.269 9.863 9.516 9.219 8.964 8.747 8.564 8.414 8.298 8.220 8.197 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.814 11.980 11.300 10.735 10.258 9.852 9.505 9.208 8.953 8.735 8.552 8.400 8.281 8.199 8.172 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.799 11.964 11.284 10.718 10.242 9.836 9.490 9.193 8.938 8.719 8.535 8.381 8.259 8.170 8.132 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.785 11.948 11.268 10.702 10.226 9.821 9.475 9.177 8.922 8.704 8.518 8.363 8.237 8.143 8.095 7.740 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.771 11.932 11.251 10.686 10.210 9.805 9.459 9.162 8.907 8.688 8.501 8.345 8.216 8.117 8.059 7.802 7.747 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.756 11.916 11.235 10.670 10.194 9.790 9.444 9.147 8.892 8.673 8.485 8.327 8.196 8.092 8.025 7.801 7.765 7.727 7.701 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.742 11.900 11.219 10.654 10.179 9.775 9.429 9.132 8.877 8.657 8.469 8.310 8.176 8.069 7.994 7.787 7.758 7.728 7.699 7.678 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.728 11.884 11.203 10.638 10.163 9.760 9.414 9.117 8.862 8.642 8.454 8.293 8.157 8.047 7.965 7.770 7.743 7.716 7.691 7.667 7.651 7.648 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.714 11.868 11.186 10.622 10.148 9.744 9.399 9.103 8.847 8.627 8.438 8.276 8.139 8.025 7.938 7.751 7.725 7.700 7.676 7.654 7.635 7.621 7.617 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.700 11.852 11.170 10.606 10.132 9.729 9.384 9.088 8.832 8.612 8.423 8.260 8.122 8.005 7.913 7.733 7.706 7.682 7.659 7.638 7.619 7.602 7.590 7.585 7.587 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.686 11.836 11.154 10.591 10.117 9.714 9.370 9.073 8.818 8.598 8.408 8.244 8.105 7.986 7.890 7.714 7.688 7.663 7.641 7.620 7.601 7.584 7.569 7.559 7.553 7.552 7.557 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.672 11.820 11.138 10.575 10.101 9.699 9.355 9.059 8.803 8.583 8.393 8.229 8.088 7.968 7.868 7.696 7.669 7.645 7.622 7.601 7.582 7.565 7.549 7.537 7.527 7.520 7.518 7.519 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.658 11.804 11.122 10.559 10.086 9.684 9.340 9.044 8.789 8.568 8.378 8.214 8.072 7.950 7.848 7.678 7.651 7.626 7.603 7.582 7.563 7.545 7.530 7.516 7.504 7.495 7.488 7.484 7.482 7.483 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.644 11.789 11.106 10.543 10.071 9.669 9.325 9.030 8.775 8.554 8.363 8.199 8.056 7.934 7.829 7.660 7.633 7.608 7.585 7.563 7.544 7.526 7.510 7.495 7.483 7.472 7.463 7.456 7.451 7.447 7.445 99999.999 99999.999 99999.999 99999.999 99999.999 12.631 11.773 11.090 10.528 10.055 9.654 9.311 9.015 8.760 8.540 8.349 8.184 8.041 7.918 7.812 7.642 7.615 7.590 7.566 7.545 7.525 7.507 7.490 7.475 7.462 7.450 7.440 7.432 7.425 7.419 7.414 7.409 7.405 99999.999 99999.999 99999.999 12.617 11.757 11.075 10.512 10.040 9.639 9.296 9.001 8.746 8.526 8.335 8.169 8.026 7.902 7.795 7.625 7.598 7.572 7.548 7.526 7.506 7.488 7.471 7.456 7.442 7.430 7.419 7.409 7.401 7.393 7.387 7.381 7.375 7.369 99999.999 99999.999 12.603 11.742 11.059 10.497 10.025 9.625 9.282 8.987 8.732 8.511 8.320 8.155 8.011 7.887 7.779 7.608 7.580 7.554 7.530 7.508 7.488 7.469 7.452 7.436 7.422 7.409 7.398 7.387 7.378 7.370 7.362 7.355 7.349 7.342 7.335 7.327 12.589 11.726 11.043 10.481 10.010 9.610 9.267 8.973 8.718 8.497 8.306 8.140 7.996 7.872 7.764 7.592 7.564 7.537 7.513 7.490 7.470 7.450 7.433 7.417 7.402 7.389 7.377 7.367 7.357 7.348 7.340 7.332 7.325 7.318 7.310 7.302 12.455 11.572 10.886 10.327 9.860 9.464 9.125 8.833 8.581 8.361 8.170 8.003 7.858 7.730 7.619 7.439 7.408 7.380 7.353 7.328 7.304 7.282 7.262 7.243 7.225 7.209 7.194 7.180 7.167 7.156 7.145 7.135 7.126 7.118 7.110 7.103 12.323 11.420 10.732 10.175 9.712 9.321 8.986 8.698 8.448 8.230 8.040 7.874 7.728 7.600 7.487 7.302 7.270 7.240 7.212 7.186 7.161 7.137 7.115 7.094 7.074 7.056 7.039 7.023 7.008 6.994 6.982 6.970 6.959 6.949 6.940 6.932 12.193 11.271 10.580 10.026 9.567 9.180 8.850 8.565 8.318 8.103 7.915 7.749 7.604 7.476 7.363 7.176 7.144 7.113 7.084 7.057 7.031 7.006 6.983 6.961 6.940 6.920 6.902 6.884 6.868 6.853 6.839 6.826 6.813 6.802 6.792 6.782 12.066 11.123 10.430 9.878 9.424 9.041 8.715 8.435 8.191 7.979 7.793 7.629 7.485 7.358 7.245 7.057 7.025 6.994 6.965 6.937 6.910 6.885 6.861 6.838 6.817 6.796 6.777 6.759 6.742 6.726 6.710 6.696 6.683 6.671 6.659 6.648 11.940 10.977 10.281 9.732 9.282 8.904 8.583 8.306 8.067 7.857 7.674 7.513 7.370 7.244 7.132 6.945 6.912 6.881 6.852 6.824 6.797 6.771 6.747 6.724 6.702 6.681 6.661 6.643 6.625 6.608 6.593 6.578 6.564 6.551 6.538 6.527 11.815 10.832 10.133 9.587 9.141 8.768 8.451 8.179 7.943 7.738 7.557 7.398 7.258 7.133 7.022 6.836 6.804 6.773 6.744 6.716 6.689 6.663 6.639 6.616 6.594 6.573 6.553 6.534 6.516 6.499 6.482 6.467 6.453 6.439 6.426 6.414 11.691 10.687 9.986 9.443 9.001 8.633 8.321 8.053 7.822 7.620 7.442 7.286 7.147 7.025 6.915 6.732 6.699 6.669 6.640 6.612 6.585 6.560 6.535 6.512 6.490 6.469 6.449 6.430 6.412 6.395 6.378 6.363 6.348 6.334 6.321 6.309 99999.999 10.544 9.840 9.299 8.862 8.499 8.192 7.929 7.701 7.503 7.329 7.175 7.039 6.919 6.811 6.630 6.598 6.568 6.539 6.511 6.485 6.460 6.436 6.413 6.391 6.370 6.350 6.331 6.313 6.296 6.279 6.264 6.249 6.235 6.222 6.210 SO3-2 SO3(-2) P-T:All Charge =-2. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 2 1.000 4 -0.500 31 50.896 46.624 42.976 39.828 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 50.896 46.624 42.976 39.828 37.083 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 50.896 46.624 42.976 39.828 37.083 34.669 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 50.896 46.624 42.976 39.828 37.083 34.668 32.526 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 50.896 46.624 42.976 39.828 37.083 34.668 32.526 30.612 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 50.896 46.624 42.975 39.827 37.083 34.668 32.526 30.611 28.889 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 50.896 46.624 42.975 39.827 37.082 34.667 32.525 30.611 28.888 27.329 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 50.897 46.623 42.974 39.826 37.081 34.666 32.524 30.610 28.888 27.328 25.908 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 50.897 46.623 42.973 39.825 37.080 34.665 32.523 30.609 28.887 27.327 25.907 24.605 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 50.898 46.622 42.972 39.823 37.078 34.663 32.521 30.607 28.885 27.326 25.906 24.605 23.400 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 50.898 46.621 42.970 39.821 37.076 34.661 32.519 30.605 28.883 27.324 25.905 24.604 23.402 22.268 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 50.899 46.619 42.968 39.818 37.073 34.658 32.516 30.602 28.881 27.322 25.903 24.603 23.403 22.279 21.164 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 50.900 46.618 42.966 39.816 37.071 34.656 32.514 30.600 28.879 27.320 25.902 24.602 23.403 22.284 21.206 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 50.901 46.616 42.963 39.813 37.068 34.653 32.511 30.597 28.876 27.318 25.899 24.601 23.403 22.289 21.235 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 50.902 46.614 42.960 39.810 37.064 34.650 32.508 30.594 28.873 27.315 25.897 24.599 23.402 22.291 21.248 18.409 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 50.903 46.613 42.958 39.807 37.061 34.646 32.504 30.591 28.870 27.312 25.894 24.597 23.401 22.292 21.255 19.007 18.372 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 50.903 46.611 42.955 39.804 37.058 34.643 32.501 30.588 28.867 27.309 25.892 24.595 23.400 22.292 21.259 19.162 18.693 18.159 17.543 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 50.904 46.609 42.952 39.800 37.054 34.639 32.498 30.584 28.864 27.306 25.889 24.592 23.398 22.292 21.261 19.239 18.823 18.382 17.903 17.382 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 50.905 46.607 42.949 39.797 37.051 34.636 32.494 30.581 28.860 27.303 25.887 24.590 23.396 22.291 21.261 19.286 18.894 18.493 18.075 17.635 17.171 16.689 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 50.906 46.605 42.946 39.794 37.047 34.632 32.491 30.578 28.857 27.300 25.884 24.587 23.394 22.290 21.261 19.318 18.941 18.561 18.174 17.776 17.364 16.938 16.502 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 50.907 46.604 42.943 39.790 37.044 34.629 32.487 30.574 28.854 27.297 25.881 24.585 23.392 22.289 21.261 19.341 18.973 18.606 18.237 17.863 17.483 17.094 16.697 16.294 15.891 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 50.908 46.602 42.940 39.787 37.040 34.625 32.484 30.571 28.851 27.294 25.878 24.582 23.390 22.287 21.261 19.359 18.997 18.638 18.281 17.922 17.562 17.197 16.827 16.453 16.076 15.700 15.327 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 50.909 46.600 42.937 39.784 37.037 34.622 32.480 30.567 28.847 27.291 25.875 24.580 23.388 22.286 21.260 19.372 19.016 18.663 18.313 17.965 17.617 17.268 16.917 16.564 16.209 15.853 15.498 15.147 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 50.910 46.598 42.934 39.780 37.033 34.618 32.477 30.564 28.844 27.288 25.872 24.577 23.386 22.284 21.260 19.383 19.030 18.682 18.338 17.997 17.659 17.321 16.983 16.645 16.306 15.967 15.629 15.292 14.959 14.631 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 50.911 46.596 42.931 39.777 37.029 34.614 32.473 30.560 28.840 27.285 25.869 24.575 23.384 22.283 21.259 19.392 19.041 18.697 18.358 18.022 17.690 17.361 17.032 16.705 16.379 16.053 15.728 15.405 15.084 14.766 14.453 99999.999 99999.999 99999.999 99999.999 99999.999 50.912 46.594 42.928 39.773 37.026 34.611 32.469 30.557 28.837 27.281 25.866 24.572 23.382 22.282 21.259 19.399 19.051 18.709 18.373 18.042 17.715 17.391 17.071 16.752 16.435 16.120 15.806 15.493 15.183 14.876 14.572 14.272 13.977 99999.999 99999.999 99999.999 50.913 46.592 42.925 39.770 37.022 34.607 32.466 30.553 28.833 27.278 25.863 24.569 23.380 22.280 21.258 19.404 19.058 18.719 18.386 18.058 17.735 17.416 17.101 16.789 16.479 16.172 15.866 15.563 15.262 14.964 14.668 14.377 14.089 13.805 99999.999 99999.999 50.914 46.590 42.922 39.766 37.018 34.603 32.462 30.549 28.830 27.275 25.860 24.566 23.377 22.279 21.258 19.409 19.064 18.727 18.396 18.071 17.751 17.436 17.125 16.818 16.514 16.213 15.915 15.619 15.326 15.035 14.748 14.463 14.182 13.905 13.632 13.363 50.915 46.588 42.919 39.762 37.015 34.599 32.458 30.546 28.826 27.271 25.857 24.563 23.375 22.277 21.257 19.412 19.069 18.733 18.404 18.082 17.764 17.452 17.145 16.842 16.543 16.247 15.954 15.665 15.378 15.094 14.813 14.535 14.260 13.989 13.722 13.459 50.924 46.566 42.886 39.725 36.975 34.560 32.419 30.508 28.789 27.236 25.823 24.532 23.347 22.254 21.242 19.421 19.085 18.757 18.437 18.125 17.820 17.522 17.231 16.945 16.666 16.392 16.123 15.860 15.602 15.348 15.099 14.854 14.613 14.376 14.144 13.915 50.933 46.544 42.852 39.686 36.934 34.518 32.378 30.467 28.750 27.198 25.787 24.498 23.315 22.225 21.216 19.406 19.073 18.748 18.432 18.124 17.823 17.529 17.243 16.963 16.689 16.421 16.160 15.904 15.653 15.408 15.167 14.932 14.701 14.474 14.252 14.035 50.942 46.520 42.816 39.645 36.891 34.475 32.335 30.426 28.710 27.159 25.749 24.462 23.280 22.192 21.186 19.382 19.051 18.728 18.413 18.107 17.808 17.517 17.233 16.955 16.684 16.419 16.160 15.908 15.660 15.418 15.182 14.950 14.723 14.501 14.283 14.070 50.951 46.495 42.779 39.602 36.847 34.431 32.291 30.382 28.668 27.118 25.710 24.424 23.244 22.158 21.153 19.354 19.023 18.702 18.388 18.083 17.786 17.496 17.213 16.937 16.667 16.404 16.147 15.896 15.650 15.410 15.175 14.946 14.721 14.501 14.285 14.074 50.960 46.470 42.740 39.559 36.802 34.385 32.246 30.338 28.625 27.076 25.669 24.385 23.206 22.121 21.119 19.323 18.993 18.672 18.360 18.056 17.759 17.470 17.188 16.913 16.644 16.382 16.126 15.876 15.632 15.393 15.159 14.931 14.707 14.489 14.274 14.065 50.969 46.444 42.701 39.515 36.756 34.338 32.200 30.293 28.581 27.033 25.628 24.345 23.168 22.084 21.083 19.290 18.961 18.641 18.329 18.026 17.730 17.441 17.160 16.886 16.618 16.357 16.102 15.852 15.609 15.371 15.138 14.910 14.688 14.470 14.256 14.047 50.978 46.417 42.662 39.469 36.708 34.291 32.153 30.247 28.536 26.990 25.586 24.304 23.128 22.046 21.046 19.256 18.928 18.608 18.297 17.994 17.699 17.411 17.130 16.857 16.590 16.329 16.074 15.826 15.583 15.345 15.113 14.886 14.664 14.447 14.234 14.026 99999.999 46.390 42.621 39.424 36.661 34.243 32.105 30.200 28.490 26.946 25.543 24.262 23.088 22.007 21.009 19.221 18.894 18.574 18.264 17.961 17.667 17.379 17.099 16.826 16.560 16.299 16.045 15.797 15.555 15.318 15.086 14.860 14.638 14.422 14.210 14.002 HSO3- HSO3(-) P-T:All Charge =-1. Radius(Å) = 1.81 Alk. = 0.000 Ref: Shock07 3 0.750 1 0.750 4 0.250 6 5.750 4.840 3.993 3.214 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.750 4.840 3.993 3.214 2.495 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.750 4.840 3.993 3.214 2.495 1.827 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.751 4.841 3.994 3.215 2.496 1.827 1.199 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.753 4.842 3.995 3.216 2.497 1.828 1.200 0.604 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.755 4.844 3.997 3.218 2.499 1.830 1.202 0.607 0.035 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.759 4.847 4.000 3.221 2.502 1.833 1.205 0.610 0.038 -0.518 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.764 4.852 4.004 3.225 2.506 1.837 1.210 0.615 0.044 -0.512 -1.065 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.771 4.858 4.010 3.230 2.511 1.843 1.216 0.621 0.051 -0.503 -1.054 -1.616 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.781 4.866 4.018 3.238 2.518 1.850 1.223 0.630 0.061 -0.492 -1.039 -1.596 -2.184 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.794 4.877 4.027 3.247 2.528 1.860 1.234 0.641 0.073 -0.477 -1.020 -1.571 -2.147 -2.786 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.810 4.891 4.040 3.259 2.540 1.872 1.246 0.655 0.089 -0.458 -0.997 -1.540 -2.103 -2.717 -3.478 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.822 4.901 4.049 3.268 2.549 1.881 1.256 0.665 0.101 -0.444 -0.980 -1.517 -2.071 -2.667 -3.390 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.839 4.916 4.063 3.281 2.562 1.894 1.270 0.680 0.118 -0.425 -0.956 -1.486 -2.027 -2.602 -3.278 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.856 4.930 4.076 3.294 2.574 1.907 1.284 0.695 0.134 -0.406 -0.933 -1.457 -1.987 -2.542 -3.179 -4.219 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.873 4.945 4.089 3.306 2.586 1.920 1.297 0.709 0.150 -0.388 -0.911 -1.428 -1.949 -2.487 -3.090 -3.980 -4.282 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.890 4.959 4.102 3.319 2.599 1.932 1.310 0.723 0.166 -0.370 -0.890 -1.402 -1.913 -2.437 -3.010 -3.888 -4.124 -4.402 -4.786 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.906 4.973 4.115 3.331 2.610 1.944 1.322 0.737 0.181 -0.353 -0.870 -1.377 -1.880 -2.391 -2.938 -3.815 -4.032 -4.264 -4.528 -4.853 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.922 4.986 4.127 3.342 2.622 1.956 1.335 0.750 0.195 -0.336 -0.850 -1.353 -1.849 -2.348 -2.873 -3.753 -3.958 -4.173 -4.401 -4.655 -4.948 -5.299 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.938 5.000 4.139 3.354 2.633 1.967 1.347 0.763 0.209 -0.320 -0.832 -1.330 -1.820 -2.309 -2.815 -3.697 -3.895 -4.099 -4.311 -4.535 -4.779 -5.050 -5.359 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.954 5.013 4.151 3.365 2.645 1.979 1.359 0.776 0.223 -0.305 -0.813 -1.308 -1.792 -2.273 -2.763 -3.647 -3.839 -4.035 -4.236 -4.445 -4.665 -4.900 -5.155 -5.435 -5.742 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.969 5.026 4.163 3.377 2.656 1.990 1.370 0.788 0.237 -0.289 -0.796 -1.287 -1.766 -2.240 -2.717 -3.600 -3.788 -3.978 -4.172 -4.371 -4.576 -4.791 -5.018 -5.260 -5.518 -5.794 -6.087 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.985 5.039 4.175 3.388 2.666 2.001 1.382 0.800 0.250 -0.275 -0.779 -1.267 -1.742 -2.209 -2.675 -3.557 -3.741 -3.926 -4.114 -4.306 -4.502 -4.704 -4.914 -5.133 -5.362 -5.604 -5.857 -6.120 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.000 5.051 4.186 3.398 2.677 2.012 1.393 0.812 0.263 -0.260 -0.762 -1.248 -1.719 -2.181 -2.638 -3.517 -3.697 -3.878 -4.061 -4.247 -4.436 -4.630 -4.828 -5.033 -5.244 -5.463 -5.690 -5.925 -6.166 -6.410 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 6.014 5.064 4.197 3.409 2.688 2.022 1.404 0.824 0.276 -0.246 -0.747 -1.229 -1.698 -2.155 -2.605 -3.479 -3.656 -3.834 -4.013 -4.194 -4.378 -4.564 -4.754 -4.949 -5.148 -5.352 -5.562 -5.777 -5.996 -6.218 -6.442 99999.999 99999.999 99999.999 99999.999 99999.999 6.029 5.076 4.208 3.420 2.698 2.033 1.414 0.835 0.288 -0.232 -0.731 -1.212 -1.677 -2.131 -2.575 -3.443 -3.617 -3.792 -3.968 -4.145 -4.324 -4.505 -4.689 -4.876 -5.066 -5.259 -5.457 -5.658 -5.862 -6.068 -6.276 -6.483 -6.688 99999.999 99999.999 99999.999 6.043 5.088 4.219 3.430 2.708 2.043 1.425 0.846 0.300 -0.219 -0.716 -1.195 -1.658 -2.108 -2.548 -3.409 -3.581 -3.753 -3.926 -4.100 -4.275 -4.451 -4.630 -4.811 -4.994 -5.179 -5.368 -5.558 -5.751 -5.946 -6.141 -6.336 -6.529 -6.720 99999.999 99999.999 6.058 5.100 4.230 3.440 2.718 2.053 1.435 0.857 0.312 -0.206 -0.701 -1.178 -1.639 -2.086 -2.523 -3.377 -3.546 -3.716 -3.886 -4.057 -4.228 -4.401 -4.576 -4.751 -4.929 -5.108 -5.290 -5.473 -5.657 -5.842 -6.028 -6.214 -6.398 -6.580 -6.758 -6.932 6.072 5.111 4.241 3.450 2.728 2.063 1.445 0.868 0.324 -0.193 -0.687 -1.162 -1.621 -2.066 -2.500 -3.346 -3.513 -3.681 -3.848 -4.017 -4.185 -4.355 -4.525 -4.697 -4.870 -5.044 -5.220 -5.397 -5.574 -5.753 -5.931 -6.109 -6.286 -6.461 -6.633 -6.801 6.203 5.220 4.339 3.542 2.818 2.153 1.538 0.966 0.429 -0.079 -0.561 -1.022 -1.464 -1.890 -2.302 -3.092 -3.246 -3.399 -3.550 -3.701 -3.852 -4.001 -4.150 -4.299 -4.447 -4.594 -4.742 -4.889 -5.035 -5.182 -5.327 -5.473 -5.617 -5.760 -5.903 -6.044 6.320 5.316 4.424 3.623 2.896 2.231 1.617 1.048 0.516 0.016 -0.458 -0.908 -1.338 -1.751 -2.148 -2.903 -3.049 -3.193 -3.336 -3.477 -3.617 -3.757 -3.895 -4.032 -4.168 -4.303 -4.438 -4.572 -4.705 -4.838 -4.970 -5.101 -5.231 -5.361 -5.490 -5.619 6.426 5.402 4.501 3.694 2.964 2.298 1.686 1.120 0.592 0.096 -0.371 -0.813 -1.234 -1.637 -2.023 -2.752 -2.892 -3.031 -3.167 -3.302 -3.436 -3.568 -3.699 -3.829 -3.958 -4.086 -4.212 -4.338 -4.463 -4.587 -4.710 -4.832 -4.954 -5.074 -5.195 -5.314 6.523 5.479 4.569 3.757 3.025 2.358 1.747 1.182 0.657 0.166 -0.296 -0.732 -1.146 -1.541 -1.918 -2.628 -2.763 -2.897 -3.029 -3.160 -3.289 -3.416 -3.542 -3.667 -3.790 -3.912 -4.033 -4.153 -4.271 -4.389 -4.506 -4.622 -4.738 -4.852 -4.966 -5.079 6.613 5.550 4.630 3.814 3.079 2.412 1.801 1.237 0.714 0.227 -0.231 -0.662 -1.070 -1.458 -1.828 -2.522 -2.655 -2.785 -2.914 -3.040 -3.165 -3.289 -3.411 -3.531 -3.651 -3.768 -3.885 -4.000 -4.115 -4.228 -4.340 -4.452 -4.562 -4.672 -4.781 -4.889 6.697 5.615 4.686 3.865 3.128 2.460 1.849 1.287 0.766 0.280 -0.174 -0.601 -1.004 -1.387 -1.751 -2.432 -2.561 -2.689 -2.814 -2.938 -3.060 -3.181 -3.300 -3.417 -3.533 -3.647 -3.760 -3.872 -3.983 -4.093 -4.202 -4.309 -4.416 -4.522 -4.627 -4.731 6.776 5.675 4.737 3.911 3.172 2.503 1.892 1.331 0.811 0.328 -0.123 -0.546 -0.946 -1.324 -1.683 -2.353 -2.480 -2.605 -2.729 -2.850 -2.969 -3.087 -3.203 -3.318 -3.431 -3.543 -3.654 -3.763 -3.871 -3.978 -4.083 -4.188 -4.292 -4.395 -4.497 -4.598 99999.999 5.731 4.784 3.954 3.212 2.542 1.932 1.371 0.853 0.372 -0.077 -0.498 -0.894 -1.268 -1.623 -2.284 -2.409 -2.532 -2.653 -2.772 -2.890 -3.006 -3.120 -3.232 -3.343 -3.453 -3.561 -3.668 -3.773 -3.878 -3.981 -4.084 -4.185 -4.285 -4.385 -4.484 HSO3- HSO3(-) P-T:All Charge =-1. Radius(Å) = 1.81 Alk. = 0.000 Ref: Shock07 3 1.000 1 1.000 4 -0.500 31 43.774 39.419 35.603 32.242 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 43.774 39.419 35.603 32.242 29.257 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 43.775 39.420 35.604 32.243 29.258 26.581 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 43.777 39.421 35.605 32.245 29.259 26.582 24.159 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 43.780 39.424 35.607 32.247 29.262 26.585 24.162 21.948 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 43.784 39.428 35.611 32.251 29.265 26.588 24.165 21.952 19.912 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 43.791 39.434 35.617 32.256 29.270 26.594 24.171 21.958 19.919 18.018 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 43.801 39.443 35.625 32.264 29.278 26.601 24.179 21.967 19.928 18.028 16.235 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 43.814 39.455 35.636 32.275 29.289 26.612 24.190 21.978 19.940 18.043 16.252 14.532 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 43.832 39.471 35.651 32.289 29.303 26.626 24.204 21.994 19.957 18.062 16.275 14.563 12.880 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 43.855 39.492 35.671 32.308 29.321 26.644 24.223 22.013 19.979 18.086 16.305 14.602 12.935 11.234 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 43.885 39.518 35.696 32.331 29.344 26.668 24.247 22.039 20.006 18.117 16.342 14.649 13.002 11.343 9.489 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 43.908 39.539 35.715 32.350 29.362 26.685 24.265 22.058 20.027 18.141 16.370 14.685 13.051 11.418 9.645 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 43.941 39.568 35.742 32.376 29.388 26.711 24.291 22.085 20.056 18.173 16.408 14.733 13.117 11.517 9.825 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 43.973 39.597 35.769 32.401 29.413 26.736 24.317 22.112 20.085 18.205 16.446 14.780 13.179 11.606 9.975 6.450 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 44.005 39.626 35.796 32.427 29.437 26.760 24.342 22.138 20.113 18.236 16.482 14.824 13.237 11.688 10.107 7.225 6.344 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 44.037 39.654 35.822 32.452 29.462 26.785 24.366 22.164 20.140 18.267 16.516 14.866 13.291 11.763 10.224 7.474 6.804 6.030 5.055 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 44.068 39.682 35.848 32.477 29.486 26.809 24.391 22.189 20.167 18.296 16.550 14.906 13.342 11.832 10.329 7.637 7.033 6.390 5.676 4.850 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 44.100 39.710 35.874 32.501 29.510 26.832 24.415 22.214 20.194 18.325 16.583 14.945 13.390 11.896 10.423 7.763 7.193 6.604 5.983 5.313 4.572 3.742 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 44.130 39.737 35.899 32.525 29.533 26.855 24.438 22.238 20.219 18.353 16.614 14.982 13.436 11.955 10.508 7.869 7.321 6.762 6.187 5.586 4.950 4.266 3.527 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 44.161 39.765 35.924 32.549 29.556 26.878 24.461 22.262 20.245 18.380 16.645 15.017 13.479 12.010 10.585 7.962 7.428 6.889 6.341 5.780 5.199 4.592 3.951 3.274 2.562 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 44.191 39.791 35.949 32.573 29.579 26.901 24.484 22.286 20.270 18.407 16.675 15.051 13.519 12.061 10.654 8.044 7.522 6.997 6.468 5.932 5.384 4.822 4.239 3.634 3.005 2.353 1.683 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 44.221 39.818 35.974 32.596 29.602 26.923 24.507 22.309 20.294 18.433 16.704 15.084 13.558 12.109 10.717 8.119 7.606 7.092 6.577 6.059 5.533 5.000 4.454 3.895 3.320 2.729 2.124 1.508 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 44.251 39.845 35.998 32.619 29.624 26.945 24.529 22.332 20.318 18.459 16.732 15.116 13.595 12.153 10.774 8.188 7.682 7.178 6.673 6.168 5.659 5.146 4.625 4.096 3.558 3.009 2.450 1.883 1.311 0.738 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 44.281 39.871 36.022 32.642 29.646 26.967 24.551 22.354 20.342 18.484 16.759 15.147 13.630 12.194 10.825 8.253 7.753 7.255 6.760 6.265 5.769 5.270 4.768 4.261 3.748 3.229 2.703 2.172 1.637 1.101 0.566 99999.999 99999.999 99999.999 99999.999 99999.999 44.310 39.897 36.046 32.665 29.668 26.989 24.573 22.376 20.365 18.509 16.786 15.176 13.664 12.233 10.872 8.313 7.818 7.327 6.839 6.352 5.866 5.379 4.891 4.401 3.907 3.410 2.908 2.404 1.897 1.389 0.882 0.380 -0.116 99999.999 99999.999 99999.999 44.339 39.922 36.070 32.687 29.690 27.010 24.594 22.398 20.388 18.533 16.812 15.205 13.696 12.270 10.915 8.370 7.880 7.394 6.912 6.432 5.954 5.477 5.000 4.523 4.044 3.563 3.080 2.596 2.110 1.625 1.141 0.660 0.185 -0.283 99999.999 99999.999 44.368 39.948 36.094 32.709 29.711 27.031 24.615 22.420 20.410 18.557 16.838 15.233 13.727 12.305 10.956 8.424 7.938 7.456 6.979 6.506 6.035 5.566 5.098 4.631 4.163 3.696 3.228 2.759 2.291 1.823 1.357 0.894 0.436 -0.016 -0.460 -0.895 44.397 39.973 36.117 32.731 29.733 27.052 24.636 22.441 20.432 18.581 16.863 15.261 13.757 12.339 10.994 8.475 7.992 7.515 7.043 6.575 6.110 5.647 5.187 4.728 4.271 3.814 3.357 2.902 2.447 1.993 1.542 1.094 0.650 0.211 -0.221 -0.644 44.672 40.215 36.339 32.941 29.933 27.249 24.832 22.640 20.637 18.796 17.092 15.508 14.026 12.634 11.321 8.890 8.431 7.979 7.534 7.096 6.664 6.239 5.819 5.404 4.994 4.589 4.188 3.791 3.399 3.011 2.626 2.246 1.870 1.498 1.130 0.767 44.931 40.440 36.544 33.133 30.118 27.428 25.009 22.818 20.819 18.984 17.289 15.716 14.249 12.874 11.581 9.201 8.754 8.315 7.884 7.461 7.045 6.636 6.233 5.837 5.447 5.062 4.683 4.309 3.940 3.576 3.216 2.861 2.510 2.164 1.822 1.484 45.175 40.651 36.736 33.312 30.288 27.593 25.172 22.980 20.983 19.152 17.464 15.899 14.442 13.079 11.800 9.454 9.015 8.584 8.162 7.748 7.342 6.943 6.551 6.165 5.786 5.414 5.047 4.685 4.329 3.979 3.633 3.292 2.956 2.624 2.297 1.974 45.409 40.851 36.917 33.481 30.449 27.748 25.323 23.130 21.133 19.305 17.621 16.062 14.613 13.259 11.990 9.669 9.235 8.810 8.394 7.987 7.587 7.195 6.810 6.432 6.061 5.696 5.337 4.984 4.637 4.295 3.959 3.627 3.300 2.978 2.661 2.347 45.634 41.043 37.089 33.641 30.599 27.893 25.464 23.269 21.272 19.445 17.764 16.210 14.766 13.419 12.158 9.856 9.426 9.006 8.595 8.192 7.797 7.410 7.030 6.657 6.292 5.933 5.580 5.233 4.892 4.557 4.226 3.901 3.581 3.266 2.956 2.649 45.851 41.227 37.254 33.793 30.743 28.030 25.598 23.400 21.403 19.576 17.897 16.346 14.906 13.565 12.310 10.022 9.596 9.179 8.771 8.372 7.981 7.597 7.222 6.853 6.492 6.137 5.789 5.446 5.110 4.779 4.454 4.134 3.819 3.509 3.203 2.902 46.063 41.405 37.412 33.938 30.880 28.161 25.724 23.524 21.525 19.699 18.021 16.471 15.035 13.698 12.448 10.172 9.748 9.334 8.929 8.532 8.144 7.764 7.391 7.026 6.668 6.317 5.972 5.633 5.300 4.973 4.651 4.335 4.024 3.718 3.416 3.119 99999.999 41.577 37.565 34.078 31.011 28.286 25.845 23.642 21.642 19.815 18.137 16.589 15.155 13.821 12.574 10.308 9.886 9.474 9.072 8.677 8.292 7.914 7.544 7.181 6.826 6.477 6.135 5.799 5.469 5.144 4.826 4.513 4.204 3.901 3.603 3.309 HSO4- HSO4(-) P-T:All Charge =-1. Radius(Å) = 2.37 Alk. = 0.000 Ref: Shock07 2 1.000 1 1.000 4 -1.719 -1.979 -2.301 -2.646 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.719 -1.979 -2.301 -2.646 -3.000 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.719 -1.979 -2.300 -2.645 -3.000 -3.360 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.708 -1.970 -2.292 -2.637 -2.992 -3.352 -3.716 -4.086 -4.464 -4.856 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.702 -1.964 -2.287 -2.633 -2.987 -3.347 -3.711 -4.080 -4.457 -4.849 -5.263 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.693 -1.957 -2.281 -2.626 -2.981 -3.340 -3.704 -4.072 -4.449 -4.838 -5.250 -5.700 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.681 -1.947 -2.272 -2.618 -2.972 -3.332 -3.694 -4.062 -4.437 -4.824 -5.233 -5.676 -6.180 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.666 -1.934 -2.260 -2.607 -2.961 -3.320 -3.682 -4.049 -4.422 -4.807 -5.210 -5.646 -6.135 -6.724 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.647 -1.918 -2.245 -2.592 -2.947 -3.306 -3.667 -4.032 -4.404 -4.785 -5.183 -5.609 -6.082 -6.637 -7.404 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.632 -1.906 -2.234 -2.582 -2.937 -3.295 -3.656 -4.020 -4.389 -4.768 -5.162 -5.582 -6.043 -6.576 -7.286 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.610 -1.888 -2.218 -2.566 -2.922 -3.280 -3.639 -4.002 -4.369 -4.745 -5.134 -5.545 -5.990 -6.496 -7.144 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.590 -1.871 -2.202 -2.551 -2.907 -3.265 -3.624 -3.985 -4.350 -4.722 -5.106 -5.509 -5.941 -6.424 -7.022 -8.237 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.569 -1.853 -2.187 -2.537 -2.892 -3.250 -3.608 -3.968 -4.331 -4.701 -5.080 -5.476 -5.896 -6.357 -6.913 -7.791 -8.178 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.549 -1.837 -2.171 -2.522 -2.878 -3.235 -3.593 -3.952 -4.313 -4.680 -5.055 -5.444 -5.853 -6.297 -6.816 -7.639 -7.903 -8.238 -8.726 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.529 -1.820 -2.157 -2.508 -2.864 -3.221 -3.578 -3.936 -4.296 -4.660 -5.031 -5.414 -5.813 -6.241 -6.730 -7.531 -7.758 -8.014 -8.321 -8.716 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.510 -1.804 -2.142 -2.494 -2.851 -3.207 -3.564 -3.920 -4.278 -4.640 -5.008 -5.385 -5.776 -6.190 -6.652 -7.444 -7.650 -7.874 -8.123 -8.410 -8.756 -9.179 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.490 -1.788 -2.128 -2.481 -2.837 -3.194 -3.549 -3.905 -4.261 -4.621 -4.985 -5.358 -5.741 -6.143 -6.582 -7.368 -7.562 -7.767 -7.987 -8.230 -8.502 -8.815 -9.178 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.471 -1.772 -2.113 -2.467 -2.824 -3.180 -3.536 -3.890 -4.245 -4.602 -4.964 -5.332 -5.708 -6.099 -6.519 -7.301 -7.485 -7.678 -7.881 -8.098 -8.334 -8.593 -8.882 -9.205 -9.564 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.453 -1.757 -2.100 -2.454 -2.811 -3.167 -3.522 -3.875 -4.229 -4.584 -4.943 -5.307 -5.678 -6.059 -6.463 -7.241 -7.417 -7.600 -7.792 -7.993 -8.206 -8.435 -8.683 -8.953 -9.246 -9.564 -9.903 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.434 -1.742 -2.086 -2.441 -2.799 -3.155 -3.509 -3.861 -4.214 -4.567 -4.923 -5.283 -5.649 -6.023 -6.413 -7.185 -7.356 -7.531 -7.713 -7.903 -8.102 -8.312 -8.534 -8.771 -9.024 -9.295 -9.582 -9.882 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.416 -1.727 -2.072 -2.429 -2.786 -3.142 -3.496 -3.847 -4.198 -4.550 -4.904 -5.260 -5.621 -5.989 -6.368 -7.134 -7.299 -7.469 -7.644 -7.824 -8.012 -8.208 -8.413 -8.629 -8.856 -9.096 -9.347 -9.610 -9.881 -10.159 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.398 -1.712 -2.059 -2.416 -2.774 -3.130 -3.483 -3.834 -4.183 -4.533 -4.885 -5.238 -5.595 -5.958 -6.328 -7.086 -7.246 -7.411 -7.580 -7.754 -7.933 -8.119 -8.312 -8.512 -8.721 -8.939 -9.167 -9.402 -9.645 -9.893 -10.144 99999.999 99999.999 99999.999 99999.999 99999.999 -1.381 -1.698 -2.046 -2.404 -2.762 -3.118 -3.470 -3.820 -4.169 -4.517 -4.867 -5.217 -5.571 -5.928 -6.292 -7.040 -7.197 -7.358 -7.522 -7.690 -7.862 -8.040 -8.223 -8.412 -8.608 -8.811 -9.020 -9.236 -9.458 -9.684 -9.913 -10.143 -10.371 99999.999 99999.999 99999.999 -1.363 -1.683 -2.033 -2.392 -2.750 -3.106 -3.458 -3.807 -4.155 -4.502 -4.849 -5.197 -5.548 -5.901 -6.259 -6.998 -7.151 -7.308 -7.467 -7.630 -7.797 -7.968 -8.143 -8.324 -8.509 -8.700 -8.897 -9.098 -9.304 -9.514 -9.726 -9.939 -10.151 -10.361 99999.999 99999.999 -1.346 -1.669 -2.021 -2.380 -2.739 -3.094 -3.446 -3.795 -4.141 -4.486 -4.832 -5.178 -5.525 -5.875 -6.229 -6.957 -7.108 -7.261 -7.417 -7.575 -7.737 -7.902 -8.072 -8.245 -8.422 -8.604 -8.790 -8.980 -9.174 -9.370 -9.569 -9.769 -9.969 -10.166 -10.361 -10.551 -1.329 -1.655 -2.009 -2.368 -2.727 -3.083 -3.434 -3.782 -4.127 -4.471 -4.815 -5.159 -5.504 -5.851 -6.201 -6.919 -7.067 -7.217 -7.369 -7.524 -7.681 -7.842 -8.006 -8.173 -8.344 -8.518 -8.696 -8.877 -9.061 -9.247 -9.435 -9.625 -9.814 -10.002 -10.187 -10.369 -1.170 -1.527 -1.894 -2.261 -2.623 -2.979 -3.327 -3.669 -4.006 -4.338 -4.667 -4.993 -5.318 -5.641 -5.963 -6.608 -6.738 -6.868 -6.999 -7.130 -7.263 -7.396 -7.530 -7.664 -7.800 -7.937 -8.074 -8.213 -8.352 -8.492 -8.633 -8.774 -8.915 -9.057 -9.198 -9.339 -1.030 -1.415 -1.795 -2.169 -2.534 -2.890 -3.236 -3.574 -3.904 -4.228 -4.547 -4.861 -5.170 -5.477 -5.780 -6.381 -6.500 -6.619 -6.738 -6.858 -6.977 -7.097 -7.216 -7.336 -7.456 -7.576 -7.697 -7.818 -7.939 -8.061 -8.182 -8.304 -8.427 -8.549 -8.671 -8.794 -0.903 -1.315 -1.708 -2.089 -2.457 -2.813 -3.158 -3.493 -3.819 -4.136 -4.446 -4.751 -5.049 -5.343 -5.633 -6.201 -6.314 -6.426 -6.537 -6.648 -6.759 -6.870 -6.981 -7.091 -7.201 -7.312 -7.422 -7.532 -7.643 -7.753 -7.863 -7.974 -8.084 -8.195 -8.305 -8.416 -0.787 -1.226 -1.631 -2.018 -2.389 -2.746 -3.091 -3.423 -3.745 -4.057 -4.361 -4.658 -4.948 -5.232 -5.511 -6.055 -6.162 -6.268 -6.374 -6.479 -6.584 -6.689 -6.793 -6.897 -7.000 -7.103 -7.206 -7.309 -7.412 -7.515 -7.617 -7.720 -7.822 -7.924 -8.026 -8.129 -0.680 -1.145 -1.563 -1.955 -2.330 -2.688 -3.031 -3.362 -3.681 -3.989 -4.288 -4.578 -4.861 -5.137 -5.407 -5.932 -6.034 -6.136 -6.238 -6.338 -6.439 -6.538 -6.638 -6.736 -6.835 -6.933 -7.031 -7.128 -7.225 -7.322 -7.419 -7.515 -7.612 -7.708 -7.804 -7.900 -0.580 -1.071 -1.501 -1.900 -2.277 -2.636 -2.979 -3.308 -3.625 -3.930 -4.224 -4.509 -4.786 -5.056 -5.318 -5.827 -5.926 -6.024 -6.122 -6.219 -6.316 -6.412 -6.507 -6.602 -6.696 -6.790 -6.883 -6.977 -7.069 -7.162 -7.254 -7.346 -7.438 -7.529 -7.620 -7.712 -0.487 -1.003 -1.445 -1.849 -2.229 -2.589 -2.933 -3.261 -3.575 -3.877 -4.168 -4.449 -4.721 -4.985 -5.241 -5.736 -5.832 -5.928 -6.023 -6.117 -6.210 -6.303 -6.395 -6.486 -6.577 -6.668 -6.758 -6.848 -6.937 -7.026 -7.114 -7.203 -7.291 -7.379 -7.466 -7.554 99999.999 -0.940 -1.394 -1.804 -2.187 -2.548 -2.891 -3.218 -3.531 -3.830 -4.118 -4.396 -4.663 -4.922 -5.174 -5.657 -5.751 -5.844 -5.936 -6.028 -6.118 -6.208 -6.298 -6.387 -6.475 -6.563 -6.650 -6.737 -6.823 -6.909 -6.995 -7.080 -7.165 -7.250 -7.335 -7.419 HSO5- HSO5(-) P-T:All Charge =-1. Radius(Å) = 1.81 Alk. = 0.000 Ref: Shock07 3 1.250 1 1.250 4 -0.250 6 57.483 51.866 46.952 42.635 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 57.483 51.866 46.952 42.635 38.808 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 57.484 51.867 46.953 42.636 38.809 35.386 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 57.486 51.868 46.955 42.637 38.810 35.387 32.297 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 57.489 51.871 46.957 42.640 38.813 35.390 32.300 29.484 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 57.494 51.876 46.961 42.644 38.817 35.394 32.304 29.489 26.901 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 57.502 51.882 46.968 42.649 38.823 35.400 32.310 29.495 26.908 24.504 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 57.513 51.892 46.977 42.658 38.831 35.408 32.318 29.505 26.918 24.516 22.256 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 57.528 51.905 46.989 42.670 38.842 35.420 32.330 29.517 26.932 24.532 22.276 20.118 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 57.548 51.923 47.005 42.685 38.858 35.435 32.346 29.534 26.951 24.554 22.302 20.153 18.051 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 57.574 51.945 47.026 42.705 38.877 35.455 32.367 29.556 26.975 24.581 22.336 20.197 18.115 16.009 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 57.607 51.975 47.053 42.731 38.902 35.480 32.393 29.584 27.005 24.616 22.378 20.252 18.193 16.133 13.871 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 57.633 51.997 47.074 42.751 38.922 35.499 32.413 29.605 27.028 24.642 22.409 20.292 18.249 16.220 14.043 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 57.669 52.029 47.103 42.778 38.949 35.526 32.441 29.635 27.061 24.679 22.453 20.348 18.326 16.334 14.247 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 57.705 52.060 47.132 42.806 38.976 35.553 32.468 29.664 27.092 24.715 22.495 20.401 18.397 16.438 14.421 10.355 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 57.740 52.091 47.160 42.833 39.002 35.580 32.495 29.692 27.123 24.749 22.536 20.451 18.463 16.533 14.574 11.129 10.131 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 57.775 52.121 47.188 42.859 39.028 35.606 32.522 29.720 27.153 24.783 22.575 20.499 18.526 16.620 14.710 11.380 10.595 9.703 8.588 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 57.809 52.151 47.215 42.885 39.053 35.631 32.548 29.747 27.183 24.815 22.612 20.544 18.584 16.700 14.833 11.550 10.830 10.072 9.241 8.286 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 57.843 52.180 47.242 42.911 39.078 35.656 32.574 29.774 27.211 24.847 22.648 20.588 18.639 16.774 14.943 11.685 10.999 10.294 9.560 8.774 7.909 6.942 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 57.876 52.209 47.269 42.936 39.103 35.680 32.599 29.800 27.239 24.878 22.684 20.630 18.691 16.842 15.042 11.800 11.135 10.461 9.773 9.060 8.310 7.508 6.641 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 57.909 52.238 47.296 42.961 39.127 35.705 32.623 29.826 27.267 24.908 22.718 20.670 18.740 16.905 15.132 11.901 11.251 10.597 9.937 9.265 8.573 7.854 7.099 6.303 5.464 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 57.942 52.266 47.321 42.986 39.151 35.728 32.647 29.851 27.294 24.937 22.751 20.708 18.786 16.964 15.212 11.992 11.353 10.715 10.074 9.427 8.771 8.099 7.408 6.692 5.949 5.179 4.387 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 57.974 52.294 47.347 43.010 39.175 35.752 32.671 29.876 27.320 24.966 22.783 20.745 18.830 17.018 15.284 12.075 11.445 10.819 10.192 9.564 8.931 8.290 7.638 6.972 6.290 5.590 4.873 4.144 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 58.006 52.322 47.372 43.034 39.198 35.775 32.695 29.900 27.346 24.994 22.814 20.780 18.871 17.068 15.349 12.151 11.530 10.912 10.297 9.683 9.067 8.447 7.822 7.189 6.547 5.894 5.230 4.557 3.879 3.198 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 58.038 52.349 47.397 43.058 39.221 35.798 32.718 29.924 27.371 25.021 22.844 20.814 18.911 17.115 15.408 12.223 11.608 10.998 10.392 9.789 9.186 8.582 7.977 7.367 6.753 6.132 5.506 4.873 4.237 3.600 2.964 99999.999 99999.999 99999.999 99999.999 99999.999 58.069 52.376 47.422 43.081 39.243 35.820 32.740 29.948 27.396 25.048 22.874 20.847 18.949 17.159 15.461 12.290 11.681 11.078 10.479 9.885 9.293 8.702 8.111 7.519 6.925 6.328 5.728 5.126 4.521 3.917 3.314 2.716 2.125 99999.999 99999.999 99999.999 58.099 52.403 47.446 43.104 39.266 35.842 32.763 29.971 27.420 25.074 22.902 20.879 18.985 17.200 15.510 12.354 11.749 11.152 10.560 9.973 9.390 8.809 8.230 7.652 7.073 6.495 5.915 5.335 4.754 4.175 3.598 3.024 2.458 1.900 99999.999 99999.999 58.130 52.429 47.470 43.127 39.288 35.864 32.785 29.994 27.444 25.100 22.930 20.910 19.019 17.240 15.555 12.414 11.814 11.222 10.635 10.055 9.479 8.907 8.337 7.770 7.204 6.640 6.076 5.513 4.951 4.391 3.834 3.281 2.734 2.195 1.665 1.147 58.160 52.455 47.494 43.149 39.309 35.885 32.806 30.016 27.468 25.125 22.958 20.940 19.053 17.277 15.598 12.471 11.875 11.287 10.706 10.131 9.562 8.997 8.435 7.877 7.322 6.769 6.218 5.669 5.122 4.577 4.036 3.500 2.969 2.445 1.929 1.424 58.443 52.699 47.716 43.359 39.511 36.085 33.007 30.221 27.683 25.353 23.204 21.208 19.347 17.603 15.962 12.936 12.366 11.806 11.256 10.714 10.181 9.657 9.139 8.629 8.126 7.629 7.138 6.653 6.174 5.700 5.232 4.769 4.312 3.860 3.414 2.974 58.700 52.919 47.916 43.546 39.691 36.261 33.183 30.401 27.868 25.548 23.410 21.431 19.588 17.865 16.248 13.282 12.726 12.181 11.647 11.122 10.607 10.101 9.604 9.115 8.634 8.160 7.693 7.233 6.780 6.333 5.892 5.458 5.029 4.605 4.187 3.775 58.936 53.119 48.098 43.716 39.854 36.420 33.340 30.560 28.031 25.718 23.589 21.620 19.791 18.084 16.484 13.560 13.013 12.478 11.954 11.441 10.937 10.443 9.958 9.481 9.013 8.553 8.101 7.656 7.218 6.786 6.361 5.943 5.530 5.123 4.722 4.326 59.155 53.304 48.264 43.871 40.002 36.564 33.483 30.703 28.177 25.868 23.746 21.786 19.967 18.272 16.685 13.792 13.252 12.725 12.208 11.702 11.206 10.721 10.244 9.777 9.318 8.867 8.424 7.989 7.561 7.140 6.726 6.318 5.917 5.521 5.131 4.747 59.361 53.477 48.418 44.014 40.138 36.696 33.613 30.833 28.309 26.004 23.887 21.934 20.122 18.436 16.860 13.991 13.457 12.935 12.424 11.924 11.434 10.955 10.485 10.024 9.572 9.128 8.692 8.264 7.844 7.431 7.024 6.624 6.231 5.843 5.462 5.086 59.555 53.638 48.562 44.147 40.265 36.818 33.733 30.953 28.429 26.127 24.014 22.066 20.261 18.582 17.015 14.165 13.635 13.118 12.611 12.116 11.631 11.156 10.691 10.235 9.788 9.350 8.920 8.498 8.083 7.675 7.275 6.881 6.493 6.112 5.737 5.367 59.740 53.791 48.697 44.271 40.382 36.932 33.845 31.063 28.541 26.240 24.130 22.186 20.386 18.714 17.153 14.320 13.793 13.279 12.776 12.284 11.803 11.333 10.872 10.420 9.977 9.543 9.117 8.699 8.289 7.886 7.490 7.101 6.718 6.342 5.971 5.607 99999.999 53.936 48.824 44.388 40.492 37.038 33.948 31.166 28.644 26.344 24.236 22.295 20.500 18.833 17.278 14.458 13.934 13.423 12.923 12.435 11.957 11.489 11.031 10.583 10.144 9.713 9.291 8.876 8.470 8.070 7.678 7.293 6.914 6.541 6.174 5.814 HSO5- HSO5(-) P-T:All Charge =-1. Radius(Å) = 1.81 Alk. = 0.000 Ref: Shock07 3 1.000 1 1.000 4 0.500 31 19.458 17.286 15.343 13.606 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 19.458 17.287 15.343 13.606 12.046 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 19.459 17.287 15.343 13.607 12.046 10.631 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 19.460 17.288 15.344 13.608 12.047 10.632 9.337 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 19.462 17.290 15.345 13.609 12.049 10.634 9.338 8.140 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 19.465 17.292 15.348 13.611 12.051 10.636 9.341 8.143 7.023 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 19.469 17.296 15.351 13.614 12.054 10.639 9.344 8.147 7.028 5.968 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 19.476 17.301 15.356 13.619 12.059 10.644 9.349 8.152 7.034 5.976 4.957 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 19.485 17.309 15.362 13.625 12.065 10.651 9.356 8.160 7.043 5.986 4.970 3.970 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 19.497 17.318 15.371 13.634 12.073 10.659 9.365 8.170 7.055 6.000 4.988 3.994 2.988 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 19.512 17.331 15.383 13.645 12.084 10.670 9.377 8.183 7.070 6.018 5.010 4.025 3.033 1.988 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 19.531 17.347 15.397 13.658 12.098 10.684 9.392 8.200 7.088 6.040 5.038 4.062 3.087 2.073 0.904 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 19.546 17.359 15.408 13.669 12.108 10.695 9.404 8.212 7.103 6.057 5.059 4.090 3.127 2.134 1.009 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 19.567 17.376 15.424 13.684 12.123 10.710 9.420 8.230 7.122 6.081 5.088 4.128 3.181 2.215 1.145 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 19.588 17.393 15.439 13.698 12.137 10.725 9.435 8.247 7.142 6.103 5.116 4.165 3.231 2.289 1.267 -0.314 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 19.608 17.410 15.454 13.712 12.151 10.739 9.450 8.264 7.160 6.125 5.142 4.199 3.278 2.357 1.377 -0.076 -0.494 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 19.628 17.426 15.468 13.726 12.164 10.753 9.465 8.280 7.178 6.146 5.168 4.231 3.321 2.420 1.476 0.019 -0.333 -0.729 -1.253 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 19.647 17.441 15.482 13.739 12.178 10.766 9.479 8.295 7.196 6.166 5.192 4.262 3.362 2.477 1.566 0.099 -0.235 -0.582 -0.964 -1.418 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 19.666 17.457 15.496 13.752 12.191 10.780 9.493 8.310 7.213 6.186 5.216 4.291 3.400 2.529 1.646 0.170 -0.153 -0.483 -0.825 -1.194 -1.611 -2.099 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 19.684 17.472 15.509 13.765 12.203 10.793 9.507 8.325 7.229 6.205 5.238 4.319 3.436 2.578 1.719 0.234 -0.081 -0.400 -0.724 -1.061 -1.419 -1.809 -2.245 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 19.702 17.486 15.522 13.778 12.216 10.805 9.520 8.340 7.245 6.223 5.260 4.345 3.469 2.622 1.783 0.293 -0.016 -0.326 -0.640 -0.960 -1.291 -1.637 -2.007 -2.407 -2.840 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 19.720 17.501 15.535 13.790 12.228 10.817 9.533 8.354 7.261 6.241 5.280 4.370 3.501 2.663 1.841 0.347 0.044 -0.260 -0.566 -0.875 -1.190 -1.514 -1.849 -2.202 -2.574 -2.969 -3.383 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 19.737 17.515 15.548 13.802 12.239 10.829 9.546 8.367 7.276 6.258 5.300 4.394 3.530 2.700 1.892 0.398 0.099 -0.200 -0.499 -0.800 -1.105 -1.414 -1.730 -2.055 -2.392 -2.743 -3.107 -3.484 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 19.754 17.529 15.560 13.813 12.251 10.841 9.558 8.381 7.291 6.275 5.320 4.417 3.557 2.734 1.937 0.446 0.151 -0.143 -0.438 -0.733 -1.029 -1.328 -1.631 -1.940 -2.255 -2.578 -2.910 -3.251 -3.598 -3.950 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 19.771 17.542 15.572 13.825 12.262 10.853 9.570 8.394 7.305 6.291 5.338 4.438 3.583 2.766 1.978 0.491 0.199 -0.091 -0.381 -0.670 -0.960 -1.252 -1.546 -1.843 -2.143 -2.449 -2.759 -3.075 -3.396 -3.719 -4.044 99999.999 99999.999 99999.999 99999.999 99999.999 19.787 17.555 15.584 13.836 12.273 10.864 9.582 8.407 7.319 6.307 5.356 4.459 3.608 2.795 2.014 0.534 0.245 -0.042 -0.327 -0.613 -0.898 -1.183 -1.470 -1.758 -2.048 -2.341 -2.637 -2.936 -3.237 -3.540 -3.844 -4.147 -4.447 99999.999 99999.999 99999.999 19.803 17.568 15.596 13.847 12.284 10.875 9.594 8.419 7.333 6.322 5.374 4.479 3.631 2.822 2.047 0.575 0.289 0.005 -0.277 -0.559 -0.839 -1.120 -1.400 -1.681 -1.964 -2.247 -2.533 -2.819 -3.107 -3.396 -3.684 -3.971 -4.256 -4.536 99999.999 99999.999 19.819 17.581 15.607 13.857 12.294 10.885 9.605 8.431 7.346 6.337 5.391 4.499 3.653 2.848 2.076 0.613 0.330 0.049 -0.230 -0.508 -0.785 -1.061 -1.336 -1.612 -1.888 -2.164 -2.441 -2.719 -2.996 -3.274 -3.551 -3.826 -4.099 -4.368 -4.632 -4.890 19.835 17.593 15.618 13.868 12.304 10.896 9.616 8.443 7.359 6.351 5.407 4.517 3.674 2.872 2.104 0.651 0.370 0.091 -0.185 -0.460 -0.733 -1.005 -1.277 -1.548 -1.818 -2.089 -2.359 -2.630 -2.899 -3.169 -3.437 -3.703 -3.967 -4.227 -4.483 -4.733 19.974 17.704 15.716 13.961 12.396 10.989 9.713 8.547 7.474 6.479 5.550 4.679 3.857 3.079 2.339 0.954 0.689 0.429 0.171 -0.083 -0.334 -0.583 -0.829 -1.073 -1.315 -1.554 -1.792 -2.027 -2.261 -2.492 -2.722 -2.950 -3.175 -3.398 -3.619 -3.837 20.090 17.795 15.797 14.036 12.469 11.064 9.791 8.631 7.565 6.580 5.663 4.806 4.000 3.239 2.518 1.178 0.923 0.673 0.427 0.184 -0.055 -0.291 -0.524 -0.754 -0.981 -1.206 -1.428 -1.647 -1.865 -2.080 -2.293 -2.504 -2.713 -2.920 -3.125 -3.328 20.187 17.870 15.862 14.097 12.530 11.125 9.855 8.699 7.640 6.662 5.755 4.908 4.115 3.367 2.661 1.353 1.106 0.863 0.625 0.390 0.159 -0.068 -0.292 -0.513 -0.731 -0.946 -1.158 -1.367 -1.574 -1.779 -1.981 -2.181 -2.379 -2.575 -2.769 -2.962 20.269 17.932 15.915 14.147 12.578 11.174 9.907 8.755 7.701 6.729 5.830 4.992 4.208 3.472 2.777 1.495 1.254 1.017 0.784 0.556 0.331 0.110 -0.108 -0.322 -0.533 -0.741 -0.945 -1.148 -1.347 -1.544 -1.739 -1.931 -2.121 -2.309 -2.495 -2.679 20.340 17.984 15.959 14.187 12.618 11.215 9.950 8.801 7.751 6.785 5.892 5.062 4.286 3.559 2.874 1.613 1.376 1.144 0.916 0.692 0.472 0.256 0.044 -0.165 -0.371 -0.573 -0.773 -0.969 -1.163 -1.354 -1.543 -1.729 -1.913 -2.095 -2.274 -2.452 20.401 18.026 15.994 14.219 12.650 11.248 9.985 8.839 7.792 6.831 5.943 5.119 4.351 3.631 2.955 1.711 1.478 1.250 1.026 0.806 0.590 0.378 0.170 -0.035 -0.236 -0.434 -0.629 -0.821 -1.010 -1.197 -1.381 -1.562 -1.741 -1.918 -2.093 -2.266 20.453 18.061 16.022 14.244 12.675 11.274 10.013 8.870 7.826 6.869 5.986 5.168 4.405 3.692 3.023 1.795 1.565 1.340 1.119 0.902 0.690 0.481 0.277 0.076 -0.122 -0.317 -0.508 -0.696 -0.882 -1.065 -1.245 -1.422 -1.598 -1.771 -1.942 -2.110 99999.999 18.090 16.043 14.264 12.694 11.294 10.035 8.894 7.854 6.901 6.022 5.208 4.451 3.744 3.080 1.866 1.639 1.416 1.198 0.985 0.775 0.570 0.368 0.170 -0.025 -0.217 -0.405 -0.590 -0.772 -0.952 -1.129 -1.304 -1.476 -1.645 -1.813 -1.979 S2O3-2 S2O3(-2) P-T:All Charge =-2. Radius(Å) = 3.00 Alk. = 0.000 Ref: Shock07 4 1.000 1 1.000 6 1.000 4 -1.000 2 -5.022 -4.778 -4.641 -4.578 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.022 -4.778 -4.641 -4.578 -4.571 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.022 -4.777 -4.641 -4.578 -4.570 -4.607 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.021 -4.777 -4.640 -4.578 -4.570 -4.607 -4.681 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.020 -4.776 -4.640 -4.577 -4.569 -4.606 -4.680 -4.789 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.018 -4.774 -4.638 -4.575 -4.567 -4.604 -4.678 -4.787 -4.928 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.016 -4.772 -4.636 -4.573 -4.565 -4.602 -4.676 -4.784 -4.925 -5.100 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.012 -4.769 -4.633 -4.570 -4.562 -4.598 -4.672 -4.779 -4.919 -5.093 -5.308 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.007 -4.765 -4.629 -4.566 -4.558 -4.594 -4.667 -4.773 -4.912 -5.084 -5.296 -5.560 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -5.001 -4.759 -4.624 -4.561 -4.552 -4.587 -4.660 -4.765 -4.903 -5.072 -5.280 -5.538 -5.866 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.992 -4.752 -4.617 -4.554 -4.545 -4.580 -4.651 -4.755 -4.890 -5.057 -5.261 -5.510 -5.825 -6.245 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.982 -4.743 -4.609 -4.545 -4.536 -4.570 -4.640 -4.742 -4.875 -5.038 -5.236 -5.477 -5.775 -6.164 -6.764 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.974 -4.736 -4.602 -4.539 -4.529 -4.562 -4.631 -4.733 -4.863 -5.024 -5.218 -5.452 -5.739 -6.107 -6.652 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.964 -4.727 -4.593 -4.530 -4.520 -4.552 -4.620 -4.719 -4.847 -5.005 -5.193 -5.418 -5.691 -6.032 -6.518 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.954 -4.718 -4.585 -4.521 -4.511 -4.542 -4.608 -4.706 -4.832 -4.986 -5.169 -5.387 -5.646 -5.965 -6.403 -7.376 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.944 -4.710 -4.577 -4.513 -4.502 -4.532 -4.597 -4.693 -4.817 -4.968 -5.147 -5.357 -5.604 -5.903 -6.302 -6.940 -7.275 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.935 -4.702 -4.569 -4.505 -4.493 -4.523 -4.587 -4.681 -4.803 -4.951 -5.125 -5.328 -5.565 -5.847 -6.211 -6.789 -7.004 -7.289 -7.717 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.926 -4.694 -4.561 -4.497 -4.485 -4.514 -4.577 -4.669 -4.789 -4.934 -5.104 -5.301 -5.529 -5.796 -6.130 -6.682 -6.860 -7.068 -7.327 -7.668 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.917 -4.687 -4.554 -4.490 -4.477 -4.505 -4.567 -4.658 -4.775 -4.918 -5.084 -5.276 -5.495 -5.748 -6.058 -6.596 -6.754 -6.930 -7.132 -7.372 -7.667 -8.034 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.910 -4.680 -4.547 -4.483 -4.470 -4.497 -4.557 -4.647 -4.763 -4.902 -5.065 -5.252 -5.464 -5.705 -5.993 -6.523 -6.667 -6.825 -6.999 -7.195 -7.420 -7.685 -7.997 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.902 -4.673 -4.541 -4.476 -4.462 -4.489 -4.548 -4.636 -4.750 -4.887 -5.047 -5.229 -5.434 -5.665 -5.935 -6.458 -6.593 -6.737 -6.894 -7.066 -7.256 -7.469 -7.712 -7.986 -8.294 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.895 -4.667 -4.535 -4.470 -4.455 -4.481 -4.539 -4.626 -4.738 -4.873 -5.030 -5.208 -5.407 -5.629 -5.883 -6.399 -6.527 -6.662 -6.806 -6.962 -7.130 -7.315 -7.518 -7.742 -7.990 -8.261 -8.551 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.888 -4.661 -4.529 -4.463 -4.448 -4.473 -4.531 -4.616 -4.726 -4.859 -5.013 -5.187 -5.381 -5.596 -5.837 -6.346 -6.467 -6.595 -6.730 -6.874 -7.028 -7.193 -7.372 -7.565 -7.775 -8.002 -8.244 -8.499 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.882 -4.655 -4.523 -4.457 -4.442 -4.466 -4.522 -4.606 -4.715 -4.846 -4.997 -5.168 -5.357 -5.565 -5.796 -6.296 -6.412 -6.534 -6.662 -6.797 -6.940 -7.092 -7.254 -7.427 -7.612 -7.809 -8.018 -8.238 -8.467 -8.701 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -4.876 -4.650 -4.517 -4.452 -4.436 -4.459 -4.514 -4.597 -4.704 -4.833 -4.981 -5.149 -5.334 -5.536 -5.759 -6.250 -6.362 -6.478 -6.600 -6.728 -6.863 -7.005 -7.154 -7.312 -7.480 -7.656 -7.842 -8.037 -8.239 -8.446 -8.657 99999.999 99999.999 99999.999 99999.999 99999.999 -4.870 -4.644 -4.512 -4.446 -4.430 -4.452 -4.506 -4.588 -4.693 -4.820 -4.967 -5.131 -5.312 -5.510 -5.725 -6.207 -6.315 -6.427 -6.544 -6.666 -6.793 -6.927 -7.067 -7.214 -7.368 -7.530 -7.699 -7.875 -8.057 -8.244 -8.434 -8.626 -8.816 99999.999 99999.999 99999.999 -4.865 -4.640 -4.507 -4.441 -4.424 -4.446 -4.499 -4.579 -4.683 -4.808 -4.952 -5.114 -5.292 -5.486 -5.695 -6.166 -6.271 -6.379 -6.491 -6.608 -6.730 -6.857 -6.990 -7.128 -7.272 -7.422 -7.579 -7.741 -7.907 -8.079 -8.253 -8.428 -8.604 -8.778 99999.999 99999.999 -4.860 -4.635 -4.503 -4.436 -4.418 -4.439 -4.492 -4.571 -4.673 -4.796 -4.938 -5.097 -5.273 -5.463 -5.668 -6.128 -6.229 -6.334 -6.443 -6.555 -6.672 -6.793 -6.920 -7.051 -7.187 -7.328 -7.474 -7.625 -7.780 -7.939 -8.100 -8.264 -8.427 -8.589 -8.749 -8.905 -4.856 -4.631 -4.498 -4.431 -4.413 -4.433 -4.485 -4.563 -4.664 -4.785 -4.925 -5.082 -5.254 -5.441 -5.642 -6.091 -6.190 -6.292 -6.397 -6.506 -6.618 -6.735 -6.855 -6.980 -7.110 -7.244 -7.382 -7.524 -7.670 -7.818 -7.970 -8.123 -8.276 -8.429 -8.580 -8.728 -4.827 -4.601 -4.466 -4.395 -4.371 -4.384 -4.427 -4.494 -4.582 -4.689 -4.811 -4.948 -5.097 -5.258 -5.429 -5.802 -5.882 -5.963 -6.046 -6.131 -6.218 -6.306 -6.397 -6.489 -6.583 -6.679 -6.777 -6.876 -6.978 -7.080 -7.184 -7.289 -7.395 -7.502 -7.609 -7.717 -4.823 -4.593 -4.452 -4.375 -4.346 -4.352 -4.387 -4.445 -4.523 -4.617 -4.726 -4.847 -4.979 -5.121 -5.272 -5.597 -5.665 -5.735 -5.806 -5.878 -5.951 -6.026 -6.102 -6.178 -6.256 -6.336 -6.416 -6.497 -6.580 -6.664 -6.748 -6.834 -6.920 -7.007 -7.095 -7.184 -4.841 -4.601 -4.454 -4.371 -4.334 -4.334 -4.361 -4.411 -4.480 -4.564 -4.661 -4.770 -4.889 -5.016 -5.151 -5.440 -5.501 -5.563 -5.625 -5.689 -5.753 -5.819 -5.885 -5.952 -6.020 -6.088 -6.158 -6.228 -6.299 -6.372 -6.444 -6.518 -6.592 -6.667 -6.743 -6.820 -4.875 -4.624 -4.468 -4.378 -4.334 -4.327 -4.347 -4.390 -4.450 -4.525 -4.613 -4.711 -4.818 -4.934 -5.056 -5.317 -5.372 -5.427 -5.484 -5.541 -5.598 -5.657 -5.716 -5.776 -5.837 -5.898 -5.960 -6.022 -6.086 -6.150 -6.214 -6.279 -6.345 -6.412 -6.479 -6.547 -4.924 -4.658 -4.493 -4.394 -4.344 -4.329 -4.343 -4.378 -4.431 -4.498 -4.577 -4.666 -4.764 -4.869 -4.980 -5.218 -5.268 -5.319 -5.370 -5.422 -5.474 -5.527 -5.581 -5.635 -5.690 -5.746 -5.802 -5.859 -5.916 -5.974 -6.032 -6.091 -6.151 -6.211 -6.271 -6.332 -4.983 -4.702 -4.527 -4.420 -4.361 -4.340 -4.346 -4.375 -4.421 -4.481 -4.552 -4.633 -4.722 -4.818 -4.919 -5.138 -5.184 -5.230 -5.277 -5.325 -5.373 -5.422 -5.471 -5.521 -5.571 -5.622 -5.673 -5.725 -5.778 -5.831 -5.884 -5.938 -5.993 -6.048 -6.103 -6.159 -5.052 -4.755 -4.569 -4.452 -4.386 -4.357 -4.357 -4.379 -4.418 -4.471 -4.535 -4.609 -4.690 -4.778 -4.872 -5.073 -5.115 -5.158 -5.201 -5.245 -5.290 -5.335 -5.380 -5.426 -5.473 -5.520 -5.567 -5.615 -5.664 -5.713 -5.762 -5.812 -5.863 -5.914 -5.965 -6.017 99999.999 -4.814 -4.617 -4.492 -4.417 -4.381 -4.374 -4.389 -4.422 -4.468 -4.526 -4.593 -4.667 -4.748 -4.834 -5.020 -5.059 -5.099 -5.139 -5.180 -5.221 -5.263 -5.305 -5.348 -5.391 -5.435 -5.479 -5.524 -5.569 -5.615 -5.661 -5.707 -5.755 -5.802 -5.850 -5.899 S2O3-2 S2O3(-2) P-T:All Charge =-2. Radius(Å) = 3.00 Alk. = 0.000 Ref: Shock07 4 2.000 1 2.000 4 -1.000 2 -2.000 31 147.077 133.539 121.798 111.535 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 147.077 133.539 121.798 111.535 102.478 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 147.079 133.541 121.800 111.537 102.480 94.411 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 147.082 133.545 121.803 111.540 102.483 94.414 87.160 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 147.089 133.551 121.809 111.546 102.488 94.419 87.165 80.587 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 147.099 133.560 121.818 111.554 102.497 94.427 87.174 80.596 74.581 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 147.113 133.574 121.831 111.567 102.509 94.440 87.186 80.610 74.596 69.044 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 147.135 133.594 121.850 111.585 102.527 94.458 87.205 80.629 74.616 69.067 63.889 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 147.164 133.622 121.876 111.611 102.552 94.483 87.230 80.655 74.645 69.099 63.927 59.033 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 147.203 133.658 121.911 111.644 102.585 94.515 87.263 80.690 74.682 69.141 63.977 59.098 54.387 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 147.255 133.706 121.957 111.688 102.628 94.558 87.307 80.735 74.731 69.195 64.041 59.180 54.505 49.838 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 147.320 133.767 122.015 111.744 102.682 94.613 87.362 80.793 74.792 69.264 64.121 59.281 54.647 50.075 45.104 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 147.370 133.815 122.060 111.787 102.725 94.655 87.405 80.837 74.839 69.316 64.182 59.356 54.749 50.236 45.488 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 147.442 133.882 122.123 111.849 102.785 94.714 87.465 80.900 74.905 69.389 64.266 59.459 54.888 50.443 45.890 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 147.514 133.949 122.186 111.909 102.844 94.773 87.524 80.961 74.970 69.460 64.347 59.558 55.017 50.629 46.212 35.298 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 147.584 134.014 122.249 111.969 102.902 94.831 87.583 81.021 75.034 69.529 64.426 59.652 55.137 50.798 46.485 37.879 35.227 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 147.654 134.080 122.311 112.028 102.960 94.888 87.641 81.080 75.097 69.596 64.502 59.742 55.251 50.953 46.724 38.657 36.709 34.438 31.648 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 147.723 134.144 122.372 112.087 103.017 94.944 87.697 81.139 75.158 69.663 64.576 59.829 55.359 51.096 46.937 39.125 37.400 35.548 33.492 31.147 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 147.792 134.208 122.432 112.145 103.074 95.000 87.754 81.196 75.218 69.727 64.647 59.912 55.460 51.229 47.129 39.467 37.853 36.178 34.408 32.499 30.411 28.130 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 147.859 134.271 122.492 112.203 103.129 95.055 87.809 81.253 75.277 69.791 64.717 59.992 55.557 51.352 47.301 39.743 38.196 36.618 34.990 33.291 31.495 29.582 27.546 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 147.927 134.334 122.551 112.259 103.185 95.110 87.864 81.309 75.335 69.853 64.785 60.070 55.649 51.467 47.458 39.976 38.474 36.958 35.416 33.836 32.201 30.497 28.714 26.852 24.921 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 147.993 134.396 122.610 112.316 103.239 95.164 87.917 81.364 75.393 69.913 64.852 60.145 55.736 51.575 47.601 40.179 38.711 37.238 35.754 34.249 32.713 31.137 29.512 27.833 26.103 24.330 22.530 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 148.060 134.458 122.668 112.371 103.293 95.217 87.971 81.418 75.449 69.973 64.917 60.217 55.820 51.676 47.731 40.361 38.918 37.478 36.035 34.582 33.113 31.621 30.100 28.544 26.953 25.328 23.678 22.014 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 148.125 134.519 122.726 112.426 103.347 95.270 88.023 81.472 75.504 70.032 64.980 60.287 55.900 51.771 47.851 40.526 39.104 37.689 36.277 34.864 33.443 32.010 30.560 29.089 27.596 26.080 24.544 22.994 21.440 19.890 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 148.190 134.579 122.783 112.481 103.400 95.322 88.075 81.525 75.559 70.089 65.042 60.355 55.977 51.861 47.961 40.678 39.273 37.879 36.491 35.107 33.723 32.334 30.936 29.527 28.105 26.668 25.218 23.758 22.293 20.829 19.376 99999.999 99999.999 99999.999 99999.999 99999.999 148.255 134.639 122.839 112.535 103.452 95.373 88.127 81.577 75.613 70.146 65.102 60.422 56.051 51.946 48.063 40.818 39.428 38.051 36.683 35.323 33.967 32.612 31.254 29.892 28.523 27.146 25.762 24.371 22.977 21.584 20.198 18.825 17.471 99999.999 99999.999 99999.999 148.319 134.699 122.895 112.589 103.504 95.424 88.178 81.628 75.666 70.202 65.162 60.486 56.123 52.027 48.158 40.950 39.572 38.209 36.858 35.518 34.185 32.857 31.530 30.204 28.877 27.546 26.212 24.876 23.539 22.203 20.874 19.555 18.251 16.967 99999.999 99999.999 148.382 134.758 122.951 112.642 103.555 95.475 88.228 81.679 75.718 70.256 65.220 60.549 56.192 52.105 48.247 41.074 39.706 38.356 37.019 35.696 34.381 33.075 31.774 30.477 29.182 27.888 26.595 25.302 24.010 22.722 21.440 20.168 18.907 17.664 16.441 15.242 148.445 134.816 123.006 112.694 103.606 95.525 88.278 81.730 75.770 70.310 65.277 60.611 56.260 52.180 48.333 41.191 39.833 38.493 37.169 35.859 34.561 33.273 31.993 30.720 29.452 28.187 26.926 25.669 24.415 23.165 21.923 20.689 19.466 18.259 17.069 15.899 149.051 135.377 123.534 113.198 104.092 96.000 88.749 82.203 76.253 70.811 65.803 61.170 56.862 52.838 49.061 42.127 40.824 39.546 38.291 37.058 35.846 34.653 33.478 32.320 31.179 30.053 28.941 27.844 26.760 25.689 24.631 23.586 22.552 21.532 20.524 19.528 149.618 135.901 124.026 113.665 104.542 96.438 89.180 82.634 76.688 71.255 66.263 61.651 57.371 53.380 49.645 42.820 41.545 40.296 39.073 37.874 36.698 35.544 34.410 33.297 32.203 31.126 30.068 29.026 28.000 26.990 25.994 25.013 24.046 23.093 22.153 21.226 150.154 136.395 124.488 114.104 104.963 96.846 89.581 83.030 77.086 71.659 66.676 62.079 57.817 53.849 50.141 43.386 42.127 40.896 39.692 38.512 37.357 36.225 35.115 34.026 32.957 31.908 30.877 29.865 28.869 27.890 26.927 25.979 25.046 24.128 23.223 22.332 150.667 136.865 124.927 114.519 105.360 97.230 89.956 83.401 77.455 72.030 67.054 62.466 58.217 54.265 50.576 43.869 42.622 41.403 40.211 39.045 37.904 36.786 35.691 34.618 33.565 32.533 31.520 30.525 29.549 28.589 27.646 26.718 25.806 24.909 24.026 23.157 151.159 137.314 125.345 114.914 105.738 97.594 90.311 83.750 77.801 72.376 67.403 62.822 58.582 54.642 50.967 44.295 43.056 41.846 40.663 39.506 38.374 37.267 36.182 35.120 34.079 33.059 32.058 31.075 30.112 29.165 28.235 27.322 26.424 25.542 24.673 23.819 151.635 137.746 125.746 115.292 106.098 97.942 90.648 84.080 78.128 72.702 67.730 63.152 58.919 54.987 51.323 44.678 43.445 42.241 41.065 39.915 38.790 37.690 36.614 35.559 34.527 33.514 32.522 31.549 30.595 29.658 28.738 27.834 26.947 26.074 25.217 24.373 152.098 138.164 126.132 115.655 106.444 98.274 90.971 84.395 78.438 73.010 68.038 63.463 59.233 55.308 51.651 45.026 43.798 42.599 41.428 40.283 39.164 38.070 36.999 35.951 34.924 33.919 32.933 31.967 31.019 30.089 29.177 28.281 27.401 26.536 25.686 24.850 99999.999 138.570 126.507 116.006 106.777 98.594 91.280 84.697 78.735 73.304 68.331 63.756 59.529 55.608 51.957 45.347 44.123 42.927 41.760 40.620 39.505 38.415 37.349 36.305 35.284 34.283 33.303 32.342 31.399 30.475 29.568 28.677 27.803 26.944 26.100 25.270 HS2O3- HS2O3(-1) P-T:All Charge =-1. Radius(Å) = 1.81 Alk. = 0.000 Ref: Shock07 4 2.000 1 1.000 6 1.000 4 -1.000 2 -6.632 -6.463 -6.481 -6.612 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -6.632 -6.463 -6.481 -6.612 -6.824 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -6.631 -6.463 -6.480 -6.612 -6.824 -7.100 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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-6.978 -7.281 -7.624 -8.004 -8.419 -8.871 -9.364 -9.902 -10.502 -11.208 -12.483 -12.844 -13.248 -13.712 -14.263 -14.937 -15.765 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -6.464 -6.348 -6.381 -6.511 -6.712 -6.968 -7.269 -7.609 -7.985 -8.395 -8.840 -9.323 -9.846 -10.422 -11.085 -12.333 -12.663 -13.022 -13.419 -13.866 -14.380 -14.980 -15.682 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -6.451 -6.340 -6.373 -6.504 -6.704 -6.958 -7.257 -7.594 -7.966 -8.372 -8.811 -9.284 -9.794 -10.350 -10.976 -12.203 -12.510 -12.840 -13.196 -13.585 -14.016 -14.500 -15.047 -15.664 -16.350 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -6.438 -6.331 -6.366 -6.496 -6.696 -6.949 -7.245 -7.580 -7.948 -8.349 -8.782 -9.247 -9.745 -10.284 -10.879 -12.087 -12.377 -12.685 -13.013 -13.365 -13.746 -14.162 -14.620 -15.125 -15.680 -16.282 -16.925 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -6.426 -6.323 -6.359 -6.490 -6.688 -6.940 -7.234 -7.566 -7.931 -8.328 -8.755 -9.212 -9.700 -10.223 -10.793 -11.982 -12.259 -12.550 -12.857 -13.182 -13.529 -13.902 -14.304 -14.739 -15.209 -15.715 -16.255 -16.822 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -6.415 -6.316 -6.353 -6.483 -6.681 -6.931 -7.223 -7.552 -7.914 -8.307 -8.729 -9.179 -9.658 -10.168 -10.717 -11.886 -12.152 -12.429 -12.719 -13.025 -13.347 -13.689 -14.053 -14.441 -14.855 -15.296 -15.763 -16.253 -16.761 -17.281 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -6.403 -6.308 -6.347 -6.477 -6.674 -6.922 -7.213 -7.539 -7.898 -8.287 -8.704 -9.148 -9.618 -10.117 -10.649 -11.798 -12.053 -12.319 -12.596 -12.886 -13.189 -13.508 -13.844 -14.199 -14.573 -14.968 -15.383 -15.817 -16.267 -16.728 -17.197 99999.999 99999.999 99999.999 99999.999 99999.999 -6.392 -6.301 -6.341 -6.470 -6.667 -6.914 -7.203 -7.527 -7.883 -8.267 -8.680 -9.118 -9.581 -10.070 -10.588 -11.715 -11.963 -12.219 -12.484 -12.761 -13.049 -13.350 -13.664 -13.994 -14.339 -14.700 -15.078 -15.470 -15.876 -16.292 -16.715 -17.141 -17.566 99999.999 99999.999 99999.999 -6.382 -6.294 -6.335 -6.465 -6.660 -6.906 -7.193 -7.515 -7.867 -8.249 -8.656 -9.089 -9.546 -10.027 -10.534 -11.638 -11.878 -12.126 -12.382 -12.647 -12.922 -13.208 -13.506 -13.816 -14.138 -14.474 -14.823 -15.184 -15.556 -15.937 -16.325 -16.716 -17.107 -17.495 99999.999 99999.999 -6.371 -6.288 -6.329 -6.459 -6.654 -6.898 -7.183 -7.503 -7.853 -8.230 -8.634 -9.062 -9.512 -9.986 -10.484 -11.565 -11.799 -12.039 -12.287 -12.543 -12.807 -13.081 -13.364 -13.658 -13.963 -14.278 -14.604 -14.941 -15.286 -15.640 -15.999 -16.362 -16.727 -17.089 -17.447 -17.797 -6.361 -6.282 -6.324 -6.453 -6.647 -6.891 -7.174 -7.491 -7.839 -8.213 -8.612 -9.035 -9.480 -9.947 -10.437 -11.497 -11.724 -11.958 -12.198 -12.446 -12.701 -12.964 -13.236 -13.516 -13.806 -14.105 -14.413 -14.729 -15.054 -15.385 -15.722 -16.062 -16.404 -16.745 -17.083 -17.416 -6.277 -6.231 -6.282 -6.410 -6.597 -6.829 -7.097 -7.394 -7.717 -8.062 -8.428 -8.811 -9.211 -9.627 -10.056 -10.961 -11.149 -11.341 -11.535 -11.732 -11.933 -12.137 -12.344 -12.554 -12.768 -12.985 -13.205 -13.429 -13.655 -13.884 -14.116 -14.350 -14.585 -14.822 -15.060 -15.299 -6.219 -6.199 -6.257 -6.383 -6.563 -6.786 -7.041 -7.322 -7.626 -7.949 -8.288 -8.642 -9.009 -9.388 -9.777 -10.585 -10.752 -10.920 -11.090 -11.261 -11.434 -11.609 -11.786 -11.965 -12.146 -12.328 -12.512 -12.698 -12.886 -13.076 -13.267 -13.460 -13.654 -13.849 -14.046 -14.243 -6.180 -6.184 -6.246 -6.370 -6.544 -6.757 -7.001 -7.269 -7.557 -7.861 -8.180 -8.511 -8.852 -9.203 -9.562 -10.301 -10.452 -10.604 -10.757 -10.912 -11.067 -11.224 -11.382 -11.541 -11.701 -11.862 -12.025 -12.189 -12.353 -12.520 -12.687 -12.855 -13.025 -13.195 -13.367 -13.539 -6.158 -6.182 -6.248 -6.369 -6.537 -6.742 -6.975 -7.231 -7.506 -7.795 -8.096 -8.407 -8.727 -9.055 -9.390 -10.075 -10.215 -10.355 -10.496 -10.638 -10.780 -10.924 -11.068 -11.213 -11.359 -11.505 -11.653 -11.801 -11.950 -12.100 -12.251 -12.403 -12.556 -12.709 -12.863 -13.018 -6.148 -6.191 -6.260 -6.378 -6.539 -6.736 -6.960 -7.206 -7.468 -7.744 -8.030 -8.325 -8.627 -8.936 -9.251 -9.892 -10.023 -10.153 -10.285 -10.417 -10.549 -10.682 -10.816 -10.950 -11.085 -11.221 -11.357 -11.493 -11.631 -11.769 -11.908 -12.047 -12.187 -12.328 -12.469 -12.611 -6.149 -6.209 -6.280 -6.395 -6.550 -6.739 -6.954 -7.190 -7.442 -7.705 -7.979 -8.260 -8.547 -8.840 -9.137 -9.742 -9.865 -9.988 -10.111 -10.235 -10.359 -10.484 -10.609 -10.735 -10.861 -10.987 -11.115 -11.242 -11.370 -11.499 -11.628 -11.758 -11.889 -12.020 -12.151 -12.283 -6.159 -6.234 -6.308 -6.419 -6.568 -6.750 -6.957 -7.183 -7.425 -7.678 -7.940 -8.208 -8.482 -8.761 -9.043 -9.617 -9.733 -9.849 -9.966 -10.083 -10.201 -10.318 -10.437 -10.555 -10.674 -10.793 -10.913 -11.033 -11.154 -11.275 -11.397 -11.519 -11.642 -11.765 -11.888 -12.013 99999.999 -6.266 -6.342 -6.450 -6.593 -6.767 -6.966 -7.184 -7.416 -7.660 -7.911 -8.169 -8.431 -8.697 -8.966 -9.513 -9.623 -9.734 -9.844 -9.956 -10.067 -10.179 -10.291 -10.404 -10.517 -10.630 -10.744 -10.858 -10.972 -11.087 -11.202 -11.318 -11.434 -11.551 -11.668 -11.786 HS2O3- HS2O3(-1) P-T:All Charge =-1. Radius(Å) = 1.81 Alk. = 0.000 Ref: Shock07 4 3.000 1 2.000 4 -1.000 2 -2.000 31 145.467 131.853 119.958 109.502 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 145.467 131.853 119.959 109.502 100.224 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 145.469 131.855 119.960 109.503 100.226 91.918 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 145.473 131.859 119.964 109.506 100.229 91.921 84.412 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 145.480 131.865 119.969 109.512 100.235 91.927 84.418 77.570 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 145.490 131.874 119.978 109.521 100.243 91.935 84.427 77.580 71.279 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 145.506 131.889 119.992 109.533 100.256 91.948 84.441 77.595 71.295 65.437 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 145.529 131.909 120.011 109.552 100.274 91.967 84.460 77.616 71.318 65.465 59.953 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 145.560 131.937 120.037 109.577 100.299 91.993 84.487 77.644 71.350 65.502 59.999 54.732 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 145.602 131.975 120.072 109.611 100.333 92.027 84.522 77.683 71.392 65.551 60.060 54.814 49.675 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 145.657 132.024 120.118 109.655 100.377 92.071 84.568 77.732 71.447 65.614 60.137 54.917 49.829 44.642 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 145.726 132.086 120.177 109.712 100.432 92.127 84.627 77.794 71.516 65.693 60.234 55.044 50.012 44.955 39.273 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 145.780 132.135 120.222 109.755 100.475 92.170 84.672 77.842 71.569 65.753 60.307 55.138 50.145 45.169 39.776 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 145.857 132.203 120.286 109.817 100.536 92.232 84.736 77.910 71.643 65.838 60.408 55.267 50.324 45.444 40.313 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 145.934 132.272 120.350 109.878 100.596 92.293 84.798 77.976 71.715 65.920 60.505 55.390 50.489 45.690 40.745 28.333 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 146.009 132.339 120.413 109.939 100.656 92.352 84.860 78.042 71.786 65.999 60.598 55.506 50.644 45.913 41.113 31.575 28.448 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 146.084 132.406 120.475 109.999 100.715 92.411 84.921 78.106 71.855 66.077 60.688 55.617 50.789 46.116 41.436 32.552 30.314 27.655 24.298 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 146.159 132.472 120.537 110.058 100.773 92.470 84.980 78.169 71.923 66.152 60.776 55.723 50.925 46.303 41.722 33.144 31.187 29.061 26.663 23.873 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 146.232 132.538 120.598 110.117 100.830 92.527 85.039 78.230 71.990 66.226 60.860 55.825 51.053 46.475 41.979 33.580 31.763 29.860 27.828 25.608 23.142 20.399 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 146.305 132.603 120.659 110.175 100.887 92.584 85.097 78.291 72.055 66.298 60.942 55.922 51.174 46.635 42.209 33.932 32.200 30.420 28.570 26.620 24.536 22.287 19.861 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 146.378 132.668 120.719 110.232 100.943 92.640 85.155 78.351 72.119 66.368 61.022 56.015 51.289 46.783 42.417 34.230 32.556 30.856 29.115 27.316 25.440 23.466 21.379 19.175 16.866 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 146.450 132.732 120.778 110.289 100.998 92.696 85.211 78.410 72.182 66.437 61.099 56.105 51.397 46.920 42.605 34.491 32.860 31.215 29.548 27.846 26.097 24.289 22.409 20.451 18.414 16.308 14.155 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 146.521 132.795 120.837 110.345 101.053 92.750 85.267 78.468 72.244 66.504 61.175 56.192 51.501 47.048 42.775 34.724 33.126 31.523 29.909 28.274 26.612 24.912 23.167 21.371 19.519 17.615 15.668 13.692 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 146.592 132.858 120.896 110.401 101.108 92.805 85.322 78.526 72.305 66.570 61.248 56.276 51.599 47.168 42.930 34.936 33.365 31.795 30.220 28.636 27.036 25.412 23.761 22.075 20.352 18.592 16.799 14.979 13.145 11.311 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 146.663 132.920 120.954 110.456 101.162 92.858 85.377 78.582 72.365 66.635 61.320 56.357 51.693 47.280 43.071 35.130 33.581 32.038 30.495 28.950 27.396 25.830 24.246 22.641 21.011 19.356 17.677 15.978 14.265 12.547 10.836 99999.999 99999.999 99999.999 99999.999 99999.999 146.733 132.982 121.011 110.511 101.215 92.911 85.431 78.638 72.424 66.699 61.389 56.435 51.783 47.386 43.200 35.310 33.780 32.259 30.743 29.228 27.712 26.189 24.657 23.113 21.553 19.976 18.383 16.776 15.158 13.536 11.917 10.309 8.721 99999.999 99999.999 99999.999 146.802 133.044 121.068 110.565 101.268 92.964 85.484 78.693 72.482 66.761 61.458 56.511 51.869 47.486 43.320 35.478 33.964 32.462 30.968 29.479 27.993 26.505 25.014 23.516 22.010 20.494 18.968 17.433 15.890 14.345 12.802 11.268 9.748 8.250 99999.999 99999.999 146.871 133.105 121.125 110.619 101.320 93.016 85.536 78.747 72.539 66.822 61.525 56.585 51.952 47.582 43.431 35.637 34.137 32.650 31.175 29.708 28.246 26.788 25.330 23.870 22.406 20.938 19.465 17.986 16.504 15.022 13.542 12.069 10.608 9.164 7.743 6.350 146.939 133.165 121.181 110.672 101.372 93.067 85.588 78.801 72.595 66.883 61.590 56.657 52.033 47.673 43.538 35.786 34.299 32.826 31.367 29.919 28.478 27.044 25.613 24.184 22.756 21.326 19.895 18.463 17.030 15.598 14.170 12.749 11.338 9.942 8.565 7.212 147.600 133.748 121.719 111.182 101.866 93.555 86.079 79.303 73.118 67.437 62.186 57.306 52.748 48.469 44.434 36.968 35.557 34.169 32.803 31.457 30.131 28.823 27.531 26.255 24.994 23.747 22.513 21.292 20.083 18.885 17.699 16.525 15.362 14.211 13.072 11.946 148.222 134.295 122.221 111.657 102.324 94.004 86.527 79.756 73.585 67.923 62.700 57.856 53.341 49.114 45.139 37.831 36.458 35.111 33.789 32.491 31.215 29.960 28.726 27.510 26.313 25.134 23.971 22.825 21.694 20.578 19.476 18.388 17.313 16.252 15.203 14.167 148.815 134.813 122.696 112.104 102.753 94.422 86.941 80.172 74.009 68.361 63.157 58.338 53.853 49.662 45.730 38.525 37.176 35.855 34.560 33.290 32.043 30.820 29.618 28.437 27.276 26.134 25.010 23.904 22.815 21.742 20.684 19.642 18.614 17.600 16.599 15.612 149.384 135.307 123.147 112.527 103.157 94.815 87.328 80.559 74.399 68.761 63.571 58.770 54.308 50.143 46.242 39.111 37.779 36.476 35.199 33.948 32.722 31.519 30.339 29.181 28.043 26.925 25.827 24.746 23.684 22.638 21.609 20.595 19.596 18.612 17.642 16.686 149.935 135.781 123.578 112.930 103.542 95.188 87.693 80.922 74.764 69.131 63.951 59.163 54.718 50.574 46.696 39.621 38.302 37.011 35.748 34.511 33.299 32.112 30.948 29.805 28.684 27.584 26.503 25.441 24.396 23.370 22.360 21.366 20.388 19.424 18.475 17.540 150.469 136.240 123.993 113.317 103.909 95.542 88.040 81.265 75.107 69.477 64.303 59.526 55.094 50.965 47.105 40.074 38.764 37.484 36.231 35.005 33.804 32.628 31.476 30.345 29.237 28.149 27.081 26.032 25.002 23.989 22.994 22.014 21.051 20.103 19.169 18.249 150.991 136.685 124.393 113.688 104.262 95.882 88.371 81.591 75.431 69.803 64.634 59.863 55.441 51.325 47.479 40.482 39.180 37.908 36.663 35.445 34.254 33.086 31.943 30.822 29.723 28.645 27.588 26.549 25.529 24.527 23.542 22.574 21.622 20.685 19.763 18.855 99999.999 137.119 124.781 114.048 104.602 96.208 88.688 81.903 75.740 70.113 64.946 60.180 55.765 51.659 47.824 40.855 39.559 38.293 37.055 35.844 34.659 33.499 32.363 31.250 30.158 29.088 28.038 27.008 25.996 25.003 24.026 23.067 22.123 21.195 20.281 19.382 H2S2O3,aq H2S2O3(0) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 4 3.000 1 1.000 6 1.000 4 -1.000 2 -7.006 -7.050 -7.282 -7.624 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -7.006 -7.050 -7.282 -7.624 -8.040 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -7.005 -7.049 -7.282 -7.623 -8.040 -8.516 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -6.991 -7.038 -7.271 -7.613 -8.029 -8.504 -9.032 -9.611 -10.246 -10.949 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -6.983 -7.031 -7.265 -7.606 -8.022 -8.496 -9.023 -9.601 -10.233 -10.932 -11.723 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -6.971 -7.022 -7.257 -7.598 -8.013 -8.486 -9.011 -9.586 -10.215 -10.909 -11.692 -12.607 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -6.956 -7.010 -7.245 -7.586 -8.001 -8.473 -8.995 -9.568 -10.192 -10.880 -11.652 -12.548 -13.644 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -6.936 -6.994 -7.230 -7.571 -7.985 -8.455 -8.975 -9.543 -10.163 -10.842 -11.601 -12.474 -13.526 -14.916 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -6.911 -6.974 -7.212 -7.553 -7.965 -8.433 -8.949 -9.513 -10.125 -10.795 -11.537 -12.383 -13.386 -14.665 -16.699 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -6.892 -6.958 -7.197 -7.538 -7.949 -8.416 -8.930 -9.490 -10.097 -10.759 -11.490 -12.317 -13.286 -14.495 -16.285 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -6.865 -6.936 -7.177 -7.518 -7.928 -8.392 -8.903 -9.458 -10.058 -10.710 -11.426 -12.227 -13.152 -14.278 -15.845 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -6.839 -6.915 -7.158 -7.498 -7.907 -8.369 -8.876 -9.426 -10.020 -10.663 -11.364 -12.143 -13.029 -14.085 -15.493 -20.913 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -6.813 -6.894 -7.138 -7.479 -7.887 -8.346 -8.850 -9.396 -9.983 -10.617 -11.305 -12.063 -12.916 -13.912 -15.195 -18.220 -19.929 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -6.788 -6.874 -7.119 -7.460 -7.867 -8.324 -8.825 -9.366 -9.948 -10.573 -11.249 -11.988 -12.811 -13.756 -14.935 -17.420 -18.385 -19.728 -21.690 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -6.763 -6.854 -7.101 -7.441 -7.847 -8.302 -8.800 -9.337 -9.913 -10.531 -11.196 -11.918 -12.713 -13.614 -14.706 -16.939 -17.669 -18.566 -19.715 -21.221 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -6.739 -6.835 -7.083 -7.423 -7.828 -8.281 -8.776 -9.309 -9.880 -10.490 -11.144 -11.851 -12.622 -13.484 -14.503 -16.587 -17.201 -17.911 -18.753 -19.775 -21.030 -22.543 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -6.715 -6.816 -7.065 -7.406 -7.809 -8.261 -8.753 -9.282 -9.848 -10.451 -11.095 -11.787 -12.537 -13.365 -14.322 -16.306 -16.849 -17.455 -18.144 -18.940 -19.870 -20.962 -22.226 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -6.692 -6.797 -7.048 -7.388 -7.791 -8.241 -8.730 -9.255 -9.816 -10.413 -11.048 -11.727 -12.458 -13.256 -14.160 -16.069 -16.563 -17.104 -17.701 -18.369 -19.123 -19.982 -20.957 -22.052 -23.257 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -6.669 -6.779 -7.031 -7.371 -7.773 -8.221 -8.708 -9.230 -9.785 -10.376 -11.003 -11.670 -12.384 -13.156 -14.016 -15.864 -16.322 -16.815 -17.351 -17.937 -18.584 -19.303 -20.102 -20.987 -21.959 -23.008 -24.117 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -6.647 -6.761 -7.014 -7.355 -7.755 -8.202 -8.686 -9.204 -9.756 -10.340 -10.959 -11.615 -12.314 -13.064 -13.887 -15.682 -16.112 -16.569 -17.060 -17.590 -18.165 -18.791 -19.476 -20.224 -21.038 -21.914 -22.846 -23.819 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -6.625 -6.743 -6.998 -7.339 -7.738 -8.183 -8.665 -9.180 -9.726 -10.305 -10.917 -11.563 -12.248 -12.979 -13.771 -15.518 -15.925 -16.355 -16.812 -17.299 -17.821 -18.383 -18.989 -19.643 -20.347 -21.101 -21.900 -22.739 -23.608 -24.493 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -6.604 -6.726 -6.982 -7.323 -7.721 -8.164 -8.644 -9.156 -9.698 -10.271 -10.876 -11.514 -12.187 -12.901 -13.667 -15.368 -15.756 -16.164 -16.593 -17.048 -17.530 -18.044 -18.593 -19.179 -19.804 -20.468 -21.170 -21.906 -22.671 -23.454 -24.249 99999.999 99999.999 99999.999 99999.999 99999.999 -6.583 -6.709 -6.967 -7.307 -7.705 -8.146 -8.623 -9.132 -9.671 -10.239 -10.837 -11.466 -12.128 -12.828 -13.573 -15.230 -15.602 -15.991 -16.398 -16.826 -17.278 -17.754 -18.259 -18.794 -19.360 -19.957 -20.586 -21.244 -21.926 -22.628 -23.343 -24.063 -24.780 99999.999 99999.999 99999.999 -6.563 -6.693 -6.951 -7.292 -7.689 -8.129 -8.604 -9.109 -9.644 -10.207 -10.799 -11.420 -12.073 -12.760 -13.488 -15.103 -15.460 -15.833 -16.221 -16.628 -17.054 -17.501 -17.971 -18.466 -18.986 -19.532 -20.104 -20.701 -21.319 -21.955 -22.604 -23.261 -23.919 -24.573 99999.999 99999.999 -6.543 -6.677 -6.937 -7.277 -7.673 -8.111 -8.584 -9.087 -9.618 -10.176 -10.762 -11.376 -12.020 -12.696 -13.409 -14.983 -15.329 -15.687 -16.060 -16.448 -16.852 -17.275 -17.717 -18.180 -18.664 -19.170 -19.697 -20.245 -20.811 -21.394 -21.990 -22.594 -23.201 -23.808 -24.408 -24.997 -6.523 -6.661 -6.922 -7.262 -7.658 -8.094 -8.565 -9.065 -9.592 -10.146 -10.726 -11.334 -11.969 -12.635 -13.335 -14.871 -15.206 -15.552 -15.911 -16.283 -16.670 -17.072 -17.491 -17.927 -18.381 -18.854 -19.345 -19.854 -20.379 -20.918 -21.469 -22.029 -22.594 -23.159 -23.721 -24.276 -6.348 -6.519 -6.790 -7.130 -7.518 -7.942 -8.394 -8.870 -9.366 -9.881 -10.415 -10.967 -11.537 -12.125 -12.732 -14.012 -14.280 -14.552 -14.830 -15.112 -15.400 -15.694 -15.993 -16.298 -16.609 -16.925 -17.248 -17.577 -17.911 -18.250 -18.595 -18.944 -19.297 -19.653 -20.012 -20.372 -6.206 -6.404 -6.683 -7.022 -7.403 -7.817 -8.254 -8.710 -9.182 -9.668 -10.168 -10.680 -11.204 -11.740 -12.287 -13.419 -13.652 -13.887 -14.125 -14.365 -14.608 -14.854 -15.103 -15.354 -15.609 -15.866 -16.127 -16.390 -16.656 -16.925 -17.197 -17.471 -17.748 -18.027 -18.308 -18.590 -6.089 -6.309 -6.594 -6.932 -7.308 -7.712 -8.136 -8.576 -9.029 -9.492 -9.965 -10.446 -10.936 -11.433 -11.937 -12.968 -13.177 -13.388 -13.601 -13.815 -14.031 -14.248 -14.466 -14.687 -14.909 -15.133 -15.358 -15.585 -15.814 -16.045 -16.277 -16.511 -16.747 -16.984 -17.222 -17.462 -5.994 -6.232 -6.522 -6.858 -7.228 -7.623 -8.037 -8.464 -8.900 -9.345 -9.795 -10.252 -10.714 -11.180 -11.651 -12.606 -12.799 -12.992 -13.187 -13.382 -13.579 -13.776 -13.974 -14.173 -14.373 -14.575 -14.777 -14.980 -15.185 -15.391 -15.597 -15.805 -16.014 -16.224 -16.436 -16.648 -5.914 -6.170 -6.463 -6.797 -7.161 -7.549 -7.953 -8.368 -8.791 -9.219 -9.652 -10.088 -10.527 -10.968 -11.412 -12.306 -12.486 -12.667 -12.848 -13.029 -13.211 -13.393 -13.576 -13.760 -13.944 -14.128 -14.314 -14.500 -14.687 -14.875 -15.064 -15.253 -15.443 -15.634 -15.826 -16.019 -5.848 -6.119 -6.416 -6.747 -7.106 -7.487 -7.881 -8.286 -8.697 -9.112 -9.529 -9.947 -10.367 -10.787 -11.209 -12.054 -12.224 -12.393 -12.563 -12.733 -12.903 -13.074 -13.245 -13.416 -13.588 -13.760 -13.933 -14.106 -14.280 -14.454 -14.629 -14.804 -14.980 -15.157 -15.334 -15.512 -5.794 -6.078 -6.378 -6.707 -7.061 -7.434 -7.821 -8.216 -8.616 -9.019 -9.422 -9.826 -10.229 -10.632 -11.034 -11.838 -11.999 -12.160 -12.320 -12.481 -12.642 -12.803 -12.964 -13.126 -13.288 -13.450 -13.612 -13.775 -13.938 -14.101 -14.265 -14.430 -14.595 -14.760 -14.926 -15.093 99999.999 -6.045 -6.349 -6.676 -7.025 -7.391 -7.770 -8.156 -8.546 -8.938 -9.330 -9.720 -10.110 -10.497 -10.883 -11.651 -11.805 -11.958 -12.111 -12.264 -12.417 -12.570 -12.723 -12.877 -13.030 -13.184 -13.338 -13.492 -13.646 -13.801 -13.956 -14.112 -14.268 -14.425 -14.582 -14.740 H2S2O3,aq H2S2O3(0) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 4 4.000 1 2.000 4 -1.000 2 -2.000 31 145.093 131.267 119.157 108.490 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 145.093 131.267 119.157 108.490 99.008 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 145.096 131.269 119.159 108.492 99.010 90.502 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 145.100 131.273 119.163 108.496 99.014 90.505 82.797 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 145.108 131.280 119.169 108.502 99.020 90.512 82.803 75.753 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 145.120 131.291 119.180 108.512 99.031 90.522 82.814 75.765 69.255 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 145.138 131.308 119.195 108.527 99.046 90.538 82.830 75.783 69.274 63.195 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 145.164 131.332 119.218 108.549 99.067 90.560 82.854 75.808 69.303 63.229 57.474 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 145.200 131.364 119.249 108.579 99.097 90.590 82.885 75.842 69.341 63.274 57.531 51.985 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 145.248 131.408 119.290 108.619 99.137 90.630 82.928 75.888 69.392 63.334 57.606 52.088 46.610 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 145.311 131.464 119.343 108.671 99.188 90.683 82.983 75.947 69.458 63.411 57.701 52.216 46.804 41.167 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 145.391 131.537 119.412 108.737 99.254 90.750 83.052 76.022 69.542 63.508 57.820 52.374 47.036 41.573 35.169 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 145.453 131.593 119.464 108.788 99.304 90.801 83.106 76.080 69.605 63.581 57.910 52.491 47.203 41.847 35.854 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 145.541 131.673 119.539 108.861 99.376 90.874 83.182 76.161 69.695 63.683 58.033 52.651 47.426 42.198 36.563 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 145.628 131.752 119.614 108.932 99.447 90.946 83.257 76.241 69.782 63.783 58.152 52.802 47.633 42.509 37.121 21.762 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 145.715 131.830 119.687 109.003 99.517 91.017 83.330 76.319 69.868 63.880 58.267 52.945 47.826 42.789 37.592 26.599 22.573 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 145.801 131.907 119.760 109.074 99.587 91.087 83.402 76.395 69.951 63.974 58.377 53.082 48.006 43.044 38.001 28.026 25.328 21.999 17.675 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 145.886 131.984 119.832 109.143 99.655 91.156 83.474 76.471 70.033 64.065 58.484 53.213 48.175 43.278 38.362 28.868 26.590 24.050 21.104 17.595 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 145.970 132.060 119.903 109.212 99.723 91.224 83.544 76.545 70.113 64.155 58.587 53.338 48.333 43.494 38.684 29.476 27.406 25.197 22.787 20.096 17.049 13.620 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 146.054 132.136 119.974 109.280 99.790 91.291 83.613 76.618 70.192 64.242 58.688 53.457 48.483 43.692 38.973 29.959 28.014 25.987 23.845 21.546 19.045 16.305 13.317 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 146.137 132.210 120.044 109.347 99.856 91.358 83.682 76.690 70.269 64.327 58.785 53.572 48.625 43.877 39.233 30.364 28.503 26.592 24.610 22.532 20.333 17.984 15.469 12.786 9.958 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 146.219 132.284 120.114 109.414 99.921 91.423 83.749 76.760 70.345 64.411 58.879 53.682 48.759 44.048 39.468 30.714 28.915 27.085 25.210 23.273 21.259 19.149 16.928 14.589 12.134 9.582 6.963 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 146.301 132.358 120.182 109.480 99.986 91.488 83.815 76.830 70.420 64.492 58.971 53.789 48.887 44.207 39.681 31.024 29.274 27.504 25.705 23.866 21.977 20.023 17.996 15.885 13.690 11.416 9.077 6.695 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 146.382 132.431 120.250 109.545 100.050 91.553 83.881 76.898 70.493 64.572 59.060 53.891 49.008 44.356 39.875 31.304 29.592 27.869 26.128 24.362 22.561 20.718 18.824 16.873 14.861 12.788 10.661 8.493 6.299 4.099 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 146.462 132.503 120.318 109.610 100.114 91.616 83.946 76.966 70.565 64.651 59.147 53.991 49.124 44.496 40.052 31.559 29.878 28.193 26.499 24.788 23.055 21.294 19.497 17.661 15.781 13.857 11.890 9.888 7.861 5.821 3.784 99999.999 99999.999 99999.999 99999.999 99999.999 146.542 132.574 120.385 109.674 100.177 91.679 84.010 77.033 70.636 64.727 59.232 54.087 49.235 44.628 40.215 31.795 30.140 28.487 26.829 25.163 23.483 21.785 20.062 18.313 16.532 14.719 12.875 11.002 9.108 7.200 5.290 3.388 1.507 99999.999 99999.999 99999.999 146.621 132.646 120.451 109.738 100.239 91.741 84.073 77.098 70.705 64.803 59.315 54.180 49.342 44.753 40.365 32.014 30.382 28.755 27.128 25.499 23.862 22.213 20.549 18.867 17.163 15.436 13.686 11.916 10.127 8.327 6.523 4.723 2.936 1.172 99999.999 99999.999 146.700 132.716 120.517 109.801 100.301 91.803 84.136 77.163 70.774 64.877 59.397 54.270 49.445 44.872 40.506 32.219 30.607 29.002 27.402 25.803 24.201 22.593 20.977 19.348 17.705 16.047 14.372 12.682 10.979 9.267 7.551 5.837 4.133 2.446 0.782 -0.850 146.778 132.786 120.583 109.863 100.362 91.863 84.198 77.227 70.842 64.950 59.476 54.359 49.545 44.986 40.640 32.412 30.817 29.232 27.655 26.082 24.510 22.936 21.358 19.774 18.180 16.577 14.963 13.339 11.705 10.065 8.423 6.782 5.149 3.529 1.927 0.352 147.529 133.459 121.210 110.462 100.945 92.441 84.781 77.828 71.470 65.618 60.199 55.150 50.422 45.970 41.758 33.917 32.426 30.957 29.508 28.077 26.664 25.266 23.882 22.512 21.153 19.807 18.470 17.144 15.827 14.519 13.220 11.931 10.651 9.381 8.121 6.873 148.235 134.090 121.796 111.019 101.484 92.973 85.313 78.369 72.029 66.204 60.821 55.818 51.146 46.762 42.629 34.998 33.558 32.144 30.754 29.387 28.041 26.715 25.409 24.121 22.850 21.596 20.357 19.133 17.924 16.728 15.546 14.376 13.219 12.074 10.941 9.820 148.906 134.687 122.348 111.543 101.989 93.468 85.806 78.865 72.537 66.730 61.372 56.402 51.770 47.432 43.354 35.858 34.451 33.071 31.716 30.386 29.080 27.796 26.533 25.291 24.068 22.864 21.677 20.507 19.354 18.217 17.094 15.986 14.892 13.811 12.744 11.689 149.548 135.256 122.873 112.039 102.466 93.934 86.266 79.327 73.005 67.211 61.871 56.925 52.321 48.019 43.981 36.581 35.196 33.838 32.508 31.204 29.924 28.667 27.433 26.220 25.028 23.856 22.703 21.567 20.449 19.348 18.262 17.192 16.137 15.097 14.070 13.056 150.168 135.802 123.375 112.511 102.920 94.375 86.701 79.760 73.441 67.655 62.329 57.400 52.819 48.542 44.534 37.207 35.838 34.498 33.185 31.899 30.638 29.401 28.188 26.996 25.826 24.676 23.545 22.434 21.340 20.264 19.204 18.160 17.132 16.118 15.119 14.133 150.770 136.329 123.857 112.964 103.353 94.795 87.113 80.169 73.852 68.071 62.753 57.838 53.274 49.017 45.033 37.762 36.405 35.078 33.779 32.507 31.260 30.038 28.840 27.664 26.510 25.376 24.263 23.169 22.093 21.035 19.994 18.969 17.959 16.965 15.986 15.020 151.356 136.841 124.323 113.400 103.769 95.197 87.507 80.558 74.240 68.463 63.151 58.246 53.694 49.454 45.488 38.261 36.914 35.597 34.309 33.047 31.812 30.602 29.415 28.251 27.110 25.989 24.889 23.808 22.746 21.701 20.674 19.663 18.669 17.689 16.725 15.774 99999.999 137.340 124.774 113.821 104.170 95.584 87.884 80.931 74.611 68.834 63.527 58.628 54.087 49.859 45.908 38.716 37.377 36.068 34.788 33.536 32.309 31.108 29.931 28.777 27.645 26.534 25.444 24.374 23.322 22.288 21.272 20.272 19.289 18.321 17.368 16.429 S2O4-2 S2O4(-2) P-T:All Charge =-2. Radius(Å) = 3.00 Alk. = 0.000 Ref: Shock07 4 1.250 1 1.250 4 0.750 6 -1.000 2 16.419 14.719 13.185 11.801 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.419 14.719 13.185 11.801 10.544 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.419 14.719 13.185 11.802 10.544 9.391 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.420 14.720 13.186 11.802 10.545 9.392 8.322 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.422 14.721 13.186 11.803 10.546 9.392 8.323 7.320 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.424 14.722 13.188 11.804 10.547 9.394 8.325 7.323 6.372 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.428 14.725 13.190 11.806 10.549 9.396 8.327 7.326 6.376 5.461 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.433 14.729 13.193 11.809 10.552 9.400 8.331 7.330 6.381 5.468 4.571 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.441 14.734 13.197 11.813 10.556 9.404 8.336 7.336 6.389 5.478 4.585 3.684 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.451 14.740 13.203 11.818 10.561 9.410 8.343 7.345 6.399 5.491 4.602 3.710 2.779 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.463 14.749 13.209 11.825 10.568 9.417 8.352 7.355 6.412 5.507 4.624 3.742 2.828 1.826 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.479 14.759 13.218 11.833 10.577 9.426 8.363 7.368 6.428 5.528 4.652 3.780 2.888 1.925 0.736 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.491 14.767 13.225 11.839 10.583 9.434 8.371 7.378 6.440 5.543 4.672 3.809 2.930 1.994 0.874 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.508 14.778 13.234 11.848 10.592 9.443 8.382 7.391 6.456 5.564 4.700 3.848 2.988 2.084 1.039 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.524 14.789 13.243 11.856 10.600 9.453 8.393 7.404 6.473 5.584 4.727 3.885 3.041 2.166 1.180 -0.811 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.540 14.800 13.251 11.864 10.609 9.462 8.403 7.417 6.488 5.604 4.752 3.919 3.090 2.240 1.304 -0.266 -0.826 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.556 14.810 13.260 11.871 10.616 9.471 8.414 7.429 6.503 5.622 4.776 3.951 3.135 2.307 1.414 -0.079 -0.489 -0.983 -1.653 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.571 14.820 13.267 11.879 10.624 9.479 8.423 7.441 6.517 5.640 4.799 3.982 3.178 2.368 1.513 0.051 -0.312 -0.709 -1.166 -1.723 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.586 14.829 13.275 11.886 10.631 9.487 8.433 7.452 6.531 5.657 4.821 4.011 3.217 2.425 1.601 0.155 -0.183 -0.540 -0.925 -1.354 -1.849 -2.432 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.600 14.838 13.282 11.893 10.638 9.495 8.442 7.463 6.544 5.674 4.841 4.038 3.253 2.476 1.679 0.244 -0.078 -0.411 -0.761 -1.135 -1.543 -1.996 -2.506 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.614 14.847 13.289 11.899 10.645 9.502 8.451 7.473 6.557 5.689 4.861 4.063 3.287 2.523 1.749 0.322 0.013 -0.305 -0.633 -0.977 -1.340 -1.729 -2.151 -2.610 -3.109 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.627 14.856 13.296 11.905 10.652 9.510 8.459 7.483 6.569 5.705 4.880 4.088 3.319 2.566 1.811 0.393 0.093 -0.213 -0.527 -0.850 -1.186 -1.538 -1.911 -2.307 -2.730 -3.178 -3.648 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.641 14.864 13.303 11.911 10.658 9.517 8.467 7.493 6.581 5.719 4.898 4.111 3.349 2.605 1.867 0.457 0.164 -0.132 -0.434 -0.743 -1.061 -1.389 -1.731 -2.088 -2.463 -2.856 -3.266 -3.690 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.653 14.872 13.309 11.917 10.664 9.523 8.475 7.503 6.592 5.733 4.916 4.132 3.376 2.641 1.916 0.516 0.230 -0.059 -0.352 -0.649 -0.954 -1.265 -1.586 -1.918 -2.261 -2.617 -2.985 -3.364 -3.752 -4.144 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.666 14.880 13.315 11.923 10.670 9.530 8.483 7.512 6.603 5.747 4.933 4.153 3.402 2.674 1.959 0.571 0.290 0.008 -0.277 -0.566 -0.860 -1.159 -1.464 -1.777 -2.098 -2.429 -2.768 -3.115 -3.468 -3.827 -4.187 99999.999 99999.999 99999.999 99999.999 99999.999 16.678 14.887 13.321 11.928 10.675 9.536 8.490 7.520 6.614 5.760 4.949 4.173 3.427 2.704 1.998 0.622 0.347 0.070 -0.209 -0.491 -0.775 -1.064 -1.358 -1.657 -1.962 -2.273 -2.591 -2.915 -3.244 -3.576 -3.910 -4.243 -4.573 99999.999 99999.999 99999.999 16.690 14.894 13.326 11.933 10.680 9.542 8.497 7.529 6.624 5.772 4.964 4.192 3.450 2.732 2.033 0.671 0.399 0.127 -0.146 -0.421 -0.699 -0.980 -1.264 -1.552 -1.844 -2.141 -2.443 -2.749 -3.059 -3.371 -3.685 -3.998 -4.309 -4.616 99999.999 99999.999 16.701 14.901 13.332 11.938 10.686 9.548 8.504 7.537 6.634 5.785 4.979 4.210 3.471 2.758 2.065 0.716 0.449 0.181 -0.088 -0.357 -0.629 -0.902 -1.179 -1.458 -1.740 -2.026 -2.315 -2.607 -2.902 -3.199 -3.497 -3.795 -4.090 -4.382 -4.669 -4.950 16.712 14.908 13.337 11.943 10.690 9.553 8.510 7.545 6.644 5.796 4.993 4.227 3.492 2.783 2.095 0.759 0.495 0.231 -0.033 -0.298 -0.564 -0.831 -1.101 -1.372 -1.646 -1.923 -2.202 -2.483 -2.766 -3.051 -3.336 -3.621 -3.904 -4.184 -4.460 -4.731 16.808 14.962 13.376 11.979 10.728 9.597 8.563 7.610 6.724 5.895 5.114 4.373 3.666 2.990 2.339 1.098 0.858 0.620 0.383 0.148 -0.086 -0.319 -0.550 -0.781 -1.011 -1.240 -1.469 -1.696 -1.924 -2.150 -2.376 -2.601 -2.825 -3.048 -3.269 -3.488 16.879 14.997 13.399 11.998 10.750 9.624 8.598 7.655 6.781 5.967 5.202 4.480 3.795 3.141 2.516 1.336 1.109 0.886 0.664 0.445 0.228 0.013 -0.200 -0.412 -0.621 -0.830 -1.036 -1.242 -1.446 -1.649 -1.851 -2.051 -2.251 -2.449 -2.646 -2.842 16.931 15.015 13.407 12.005 10.759 9.637 8.618 7.683 6.820 6.018 5.267 4.560 3.892 3.257 2.651 1.515 1.298 1.084 0.873 0.665 0.459 0.256 0.054 -0.145 -0.342 -0.537 -0.730 -0.922 -1.112 -1.301 -1.488 -1.673 -1.858 -2.041 -2.223 -2.403 16.966 15.021 13.403 12.000 10.756 9.640 8.627 7.700 6.846 6.054 5.314 4.620 3.966 3.346 2.756 1.655 1.445 1.239 1.036 0.836 0.638 0.443 0.251 0.060 -0.128 -0.313 -0.497 -0.679 -0.859 -1.038 -1.215 -1.390 -1.564 -1.736 -1.907 -2.077 16.989 15.015 13.389 11.985 10.745 9.633 8.626 7.706 6.860 6.077 5.348 4.665 4.022 3.415 2.839 1.766 1.562 1.362 1.165 0.972 0.780 0.592 0.406 0.223 0.042 -0.136 -0.313 -0.488 -0.660 -0.831 -1.000 -1.167 -1.333 -1.498 -1.660 -1.822 17.001 15.000 13.367 11.963 10.725 9.618 8.617 7.704 6.866 6.090 5.370 4.696 4.064 3.468 2.903 1.855 1.657 1.462 1.270 1.081 0.896 0.713 0.533 0.355 0.180 0.007 -0.164 -0.333 -0.499 -0.664 -0.827 -0.988 -1.148 -1.306 -1.462 -1.617 17.004 14.978 13.338 11.933 10.699 9.597 8.601 7.695 6.863 6.095 5.383 4.718 4.095 3.508 2.953 1.926 1.732 1.542 1.355 1.171 0.989 0.811 0.636 0.463 0.292 0.124 -0.042 -0.206 -0.367 -0.527 -0.685 -0.841 -0.996 -1.149 -1.300 -1.450 99999.999 14.949 13.302 11.898 10.667 9.569 8.579 7.679 6.854 6.093 5.388 4.730 4.115 3.537 2.992 1.983 1.793 1.607 1.423 1.243 1.066 0.892 0.720 0.551 0.385 0.221 0.059 -0.101 -0.258 -0.414 -0.568 -0.720 -0.870 -1.019 -1.166 -1.312 S2O4-2 S2O4(-2) P-T:All Charge =-2. Radius(Å) = 3.00 Alk. = 0.000 Ref: Shock07 4 2.000 1 2.000 4 -1.000 2 -1.500 31 130.493 118.456 108.014 98.887 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 130.493 118.456 108.014 98.887 90.831 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 130.495 118.458 108.016 98.888 90.832 83.654 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 130.498 118.461 108.018 98.890 90.834 83.657 77.203 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 130.503 118.465 108.023 98.895 90.839 83.661 77.207 71.353 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 130.512 118.473 108.030 98.901 90.845 83.668 77.214 71.360 66.004 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 130.525 118.484 108.040 98.911 90.855 83.677 77.224 71.371 66.016 61.069 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 130.544 118.501 108.055 98.926 90.869 83.692 77.239 71.387 66.033 61.089 56.469 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 130.569 118.523 108.076 98.946 90.888 83.711 77.259 71.408 66.056 61.116 56.502 52.128 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 130.604 118.553 108.104 98.972 90.914 83.737 77.285 71.436 66.087 61.151 56.545 52.186 47.969 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 130.648 118.592 108.140 99.006 90.948 83.770 77.320 71.473 66.127 61.197 56.601 52.259 48.076 43.889 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 130.705 118.642 108.186 99.050 90.990 83.813 77.364 71.519 66.178 61.254 56.670 52.349 48.204 44.104 39.637 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 130.750 118.681 108.221 99.084 91.023 83.846 77.398 71.555 66.217 61.298 56.722 52.415 48.297 44.251 39.978 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 130.812 118.735 108.271 99.131 91.070 83.893 77.446 71.605 66.271 61.359 56.794 52.506 48.421 44.441 40.345 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 130.875 118.789 108.321 99.179 91.116 83.939 77.492 71.654 66.324 61.418 56.864 52.593 48.537 44.611 40.641 31.196 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 130.936 118.843 108.370 99.225 91.161 83.984 77.539 71.703 66.376 61.476 56.931 52.676 48.646 44.766 40.894 33.349 31.050 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 130.997 118.896 108.419 99.272 91.206 84.029 77.584 71.750 66.427 61.533 56.996 52.754 48.747 44.907 41.116 34.005 32.295 30.312 27.871 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 131.057 118.948 108.467 99.317 91.251 84.073 77.629 71.797 66.477 61.587 57.059 52.830 48.843 45.037 41.313 34.406 32.883 31.253 29.448 27.389 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 131.117 119.000 108.515 99.362 91.294 84.116 77.673 71.843 66.526 61.641 57.119 52.902 48.933 45.158 41.490 34.703 33.272 31.791 30.230 28.549 26.710 24.691 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 131.177 119.052 108.562 99.407 91.338 84.159 77.716 71.888 66.574 61.693 57.178 52.971 49.019 45.269 41.650 34.943 33.570 32.171 30.730 29.229 27.644 25.954 24.151 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 131.235 119.103 108.608 99.451 91.380 84.201 77.759 71.932 66.621 61.744 57.236 53.038 49.100 45.372 41.794 35.147 33.813 32.467 31.099 29.699 28.252 26.746 25.169 23.518 21.803 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 131.294 119.153 108.655 99.494 91.422 84.243 77.802 71.976 66.667 61.794 57.291 53.102 49.176 45.469 41.924 35.326 34.021 32.712 31.394 30.058 28.697 27.300 25.861 24.375 22.840 21.265 19.662 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 131.351 119.203 108.700 99.537 91.464 84.284 77.843 72.019 66.712 61.843 57.346 53.164 49.249 45.558 42.043 35.487 34.203 32.923 31.640 30.349 29.045 27.722 26.373 24.994 23.583 22.142 20.676 19.196 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 131.409 119.252 108.745 99.580 91.505 84.325 77.884 72.061 66.757 61.891 57.398 53.223 49.319 45.642 42.150 35.633 34.367 33.109 31.853 30.596 29.333 28.061 26.774 25.470 24.145 22.800 21.436 20.060 18.678 17.300 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 131.465 119.301 108.790 99.622 91.546 84.365 77.925 72.103 66.801 61.938 57.450 53.281 49.385 45.721 42.249 35.767 34.516 33.276 32.041 30.811 29.580 28.345 27.104 25.853 24.590 23.315 22.028 20.731 19.430 18.130 16.838 99999.999 99999.999 99999.999 99999.999 99999.999 131.522 119.350 108.835 99.664 91.586 84.405 77.965 72.144 66.844 61.984 57.500 53.337 49.449 45.796 42.339 35.891 34.654 33.428 32.211 31.001 29.795 28.590 27.383 26.173 24.957 23.734 22.504 21.269 20.032 18.795 17.564 16.345 15.142 99999.999 99999.999 99999.999 131.578 119.398 108.878 99.705 91.626 84.444 78.004 72.185 66.886 62.030 57.550 53.392 49.511 45.866 42.423 36.008 34.781 33.568 32.366 31.173 29.987 28.806 27.626 26.447 25.267 24.085 22.900 21.713 20.526 19.340 18.160 16.989 15.832 14.693 99999.999 99999.999 131.633 119.446 108.922 99.746 91.666 84.483 78.043 72.225 66.928 62.074 57.598 53.445 49.570 45.934 42.501 36.118 34.900 33.698 32.509 31.331 30.161 28.999 27.842 26.688 25.537 24.387 23.237 22.088 20.941 19.797 18.659 17.529 16.411 15.308 14.223 13.161 131.688 119.493 108.965 99.787 91.705 84.521 78.082 72.264 66.969 62.118 57.645 53.496 49.627 45.999 42.576 36.221 35.012 33.820 32.641 31.476 30.321 29.174 28.036 26.903 25.775 24.651 23.529 22.411 21.297 20.187 19.083 17.988 16.903 15.832 14.776 13.740 132.216 119.946 109.377 100.173 92.076 84.885 78.445 72.633 67.351 62.519 58.074 53.961 50.135 46.562 43.207 37.045 35.887 34.751 33.636 32.540 31.462 30.401 29.356 28.326 27.311 26.309 25.320 24.344 23.379 22.427 21.485 20.555 19.636 18.727 17.831 16.945 132.710 120.367 109.757 100.529 92.416 85.216 78.773 72.963 67.689 62.871 58.443 54.353 50.557 47.018 43.704 37.649 36.517 35.409 34.323 33.259 32.215 31.190 30.184 29.195 28.223 27.267 26.326 25.401 24.489 23.591 22.706 21.834 20.974 20.126 19.290 18.466 133.177 120.763 110.114 100.860 92.731 85.522 79.074 73.265 67.995 63.185 58.770 54.696 50.921 47.406 44.120 38.135 37.019 35.929 34.861 33.816 32.792 31.788 30.804 29.839 28.891 27.960 27.046 26.148 25.264 24.395 23.541 22.699 21.871 21.055 20.252 19.460 133.623 121.137 110.449 101.172 93.027 85.807 79.354 73.543 68.275 63.470 59.064 55.003 51.242 47.745 44.480 38.545 37.441 36.362 35.307 34.275 33.265 32.275 31.306 30.356 29.424 28.510 27.612 26.732 25.866 25.016 24.180 23.359 22.550 21.755 20.972 20.201 134.051 121.494 110.768 101.466 93.305 86.076 79.616 73.802 68.534 63.733 59.333 55.280 51.531 48.047 44.798 38.901 37.806 36.736 35.690 34.667 33.667 32.688 31.729 30.790 29.869 28.967 28.082 27.213 26.360 25.523 24.701 23.892 23.098 22.317 21.548 20.792 134.465 121.837 111.072 101.746 93.570 86.329 79.863 74.045 68.777 63.977 59.581 55.535 51.794 48.321 45.085 39.217 38.128 37.065 36.026 35.011 34.018 33.047 32.096 31.165 30.253 29.359 28.483 27.623 26.780 25.952 25.140 24.341 23.557 22.786 22.028 21.282 134.866 122.167 111.364 102.014 93.822 86.570 80.097 74.275 69.005 64.206 59.813 55.771 52.037 48.572 45.345 39.501 38.417 37.360 36.326 35.317 34.330 33.365 32.420 31.496 30.590 29.703 28.834 27.981 27.145 26.325 25.519 24.729 23.952 23.189 22.438 21.700 99999.999 122.488 111.645 102.271 94.063 86.801 80.320 74.494 69.221 64.422 60.030 55.992 52.263 48.804 45.585 39.759 38.680 37.626 36.598 35.593 34.611 33.650 32.711 31.791 30.891 30.009 29.145 28.299 27.468 26.653 25.854 25.069 24.298 23.541 22.796 22.065 HS2O4- HS2O4(-1) P-T:All Charge =-1. Radius(Å) = 1.81 Alk. = 0.000 Ref: Shock07 4 2.250 1 1.250 4 0.750 6 -1.000 2 13.926 12.226 10.600 9.071 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.926 12.226 10.600 9.071 7.635 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.927 12.227 10.600 9.072 7.635 6.277 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.929 12.228 10.601 9.073 7.636 6.278 4.982 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.931 12.230 10.603 9.074 7.638 6.280 4.984 3.735 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.935 12.233 10.606 9.077 7.641 6.283 4.987 3.739 2.522 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.941 12.238 10.610 9.081 7.645 6.287 4.993 3.745 2.530 1.325 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.949 12.244 10.616 9.087 7.651 6.294 5.000 3.754 2.540 1.339 0.123 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.961 12.253 10.624 9.095 7.659 6.303 5.010 3.766 2.555 1.357 0.147 -1.114 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.976 12.265 10.635 9.106 7.670 6.315 5.024 3.782 2.574 1.382 0.180 -1.068 -2.419 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.996 12.281 10.649 9.119 7.685 6.330 5.042 3.803 2.599 1.413 0.221 -1.009 -2.329 -3.847 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.021 12.300 10.666 9.136 7.703 6.350 5.064 3.828 2.630 1.451 0.272 -0.937 -2.221 -3.664 -5.574 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.040 12.315 10.680 9.150 7.716 6.365 5.080 3.848 2.653 1.481 0.310 -0.885 -2.142 -3.537 -5.304 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.067 12.336 10.699 9.168 7.735 6.386 5.104 3.875 2.686 1.521 0.362 -0.813 -2.038 -3.372 -4.994 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.093 12.357 10.717 9.186 7.754 6.406 5.127 3.902 2.717 1.560 0.412 -0.745 -1.941 -3.223 -4.734 -8.384 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.119 12.377 10.735 9.204 7.772 6.426 5.149 3.927 2.748 1.597 0.460 -0.681 -1.851 -3.088 -4.507 -7.070 -8.154 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.144 12.397 10.753 9.221 7.790 6.445 5.170 3.952 2.778 1.633 0.505 -0.621 -1.767 -2.965 -4.307 -6.654 -7.373 -8.289 -9.576 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.169 12.416 10.770 9.238 7.807 6.464 5.191 3.977 2.806 1.668 0.549 -0.564 -1.689 -2.853 -4.128 -6.381 -6.988 -7.677 -8.501 -9.539 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.193 12.435 10.787 9.254 7.824 6.482 5.212 4.000 2.834 1.701 0.591 -0.510 -1.617 -2.750 -3.968 -6.169 -6.718 -7.314 -7.977 -8.738 -9.639 -10.714 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.217 12.453 10.803 9.270 7.841 6.500 5.232 4.023 2.861 1.734 0.631 -0.459 -1.549 -2.656 -3.826 -5.992 -6.505 -7.048 -7.632 -8.271 -8.985 -9.795 -10.720 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.240 12.471 10.819 9.286 7.857 6.517 5.251 4.046 2.887 1.765 0.669 -0.411 -1.486 -2.570 -3.698 -5.839 -6.326 -6.834 -7.369 -7.940 -8.557 -9.232 -9.977 -10.799 -11.698 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.263 12.488 10.835 9.301 7.873 6.534 5.270 4.067 2.913 1.795 0.706 -0.365 -1.426 -2.491 -3.585 -5.702 -6.169 -6.652 -7.155 -7.682 -8.240 -8.836 -9.477 -10.169 -10.916 -11.715 -12.558 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.285 12.505 10.850 9.316 7.888 6.551 5.289 4.089 2.937 1.825 0.741 -0.321 -1.371 -2.419 -3.484 -5.579 -6.030 -6.493 -6.971 -7.468 -7.986 -8.531 -9.107 -9.718 -10.367 -11.054 -11.778 -12.530 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.307 12.522 10.865 9.331 7.903 6.567 5.307 4.109 2.961 1.853 0.776 -0.279 -1.319 -2.352 -3.393 -5.466 -5.904 -6.351 -6.810 -7.283 -7.773 -8.282 -8.813 -9.369 -9.953 -10.565 -11.204 -11.867 -12.549 -13.243 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.328 12.539 10.880 9.345 7.918 6.583 5.325 4.129 2.985 1.881 0.809 -0.239 -1.270 -2.291 -3.313 -5.361 -5.788 -6.222 -6.666 -7.120 -7.588 -8.070 -8.568 -9.086 -9.623 -10.182 -10.761 -11.360 -11.974 -12.600 -13.231 99999.999 99999.999 99999.999 99999.999 99999.999 14.349 12.555 10.894 9.359 7.932 6.599 5.342 4.149 3.008 1.908 0.841 -0.201 -1.223 -2.234 -3.240 -5.264 -5.681 -6.104 -6.535 -6.974 -7.423 -7.884 -8.358 -8.846 -9.350 -9.869 -10.404 -10.955 -11.518 -12.091 -12.670 -13.251 -13.827 99999.999 99999.999 99999.999 14.369 12.570 10.908 9.373 7.947 6.614 5.359 4.168 3.030 1.934 0.871 -0.164 -1.179 -2.180 -3.174 -5.173 -5.581 -5.995 -6.414 -6.841 -7.275 -7.719 -8.173 -8.638 -9.115 -9.605 -10.107 -10.621 -11.145 -11.677 -12.215 -12.755 -13.294 -13.826 99999.999 99999.999 14.389 12.586 10.922 9.386 7.960 6.629 5.375 4.187 3.052 1.959 0.901 -0.129 -1.138 -2.130 -3.114 -5.087 -5.488 -5.893 -6.302 -6.718 -7.140 -7.570 -8.007 -8.454 -8.910 -9.376 -9.852 -10.337 -10.831 -11.331 -11.836 -12.344 -12.850 -13.353 -13.849 -14.334 14.409 12.601 10.935 9.399 7.974 6.643 5.391 4.205 3.073 1.984 0.930 -0.095 -1.097 -2.083 -3.057 -5.005 -5.399 -5.797 -6.198 -6.604 -7.016 -7.433 -7.857 -8.288 -8.727 -9.174 -9.629 -10.091 -10.560 -11.035 -11.513 -11.994 -12.475 -12.953 -13.425 -13.889 14.585 12.735 11.055 9.515 8.093 6.772 5.534 4.367 3.259 2.200 1.182 0.200 -0.754 -1.682 -2.591 -4.364 -4.714 -5.063 -5.412 -5.761 -6.111 -6.460 -6.810 -7.161 -7.512 -7.865 -8.219 -8.574 -8.929 -9.286 -9.642 -10.000 -10.357 -10.714 -11.069 -11.424 14.728 12.843 11.150 9.608 8.190 6.875 5.649 4.497 3.408 2.372 1.382 0.430 -0.488 -1.377 -2.241 -3.908 -4.233 -4.557 -4.878 -5.198 -5.517 -5.834 -6.150 -6.465 -6.779 -7.092 -7.405 -7.717 -8.029 -8.340 -8.651 -8.961 -9.271 -9.580 -9.888 -10.195 14.846 12.930 11.227 9.683 8.268 6.960 5.743 4.603 3.529 2.512 1.543 0.616 -0.275 -1.134 -1.965 -3.556 -3.865 -4.171 -4.474 -4.775 -5.074 -5.370 -5.665 -5.958 -6.249 -6.539 -6.828 -7.115 -7.401 -7.686 -7.969 -8.252 -8.534 -8.815 -9.095 -9.374 14.944 13.000 11.288 9.742 8.330 7.029 5.820 4.691 3.630 2.628 1.677 0.769 -0.099 -0.934 -1.739 -3.273 -3.569 -3.862 -4.151 -4.438 -4.723 -5.005 -5.285 -5.562 -5.837 -6.111 -6.383 -6.653 -6.921 -7.188 -7.453 -7.718 -7.980 -8.242 -8.503 -8.762 15.025 13.055 11.335 9.789 8.380 7.084 5.883 4.763 3.713 2.724 1.788 0.897 0.047 -0.768 -1.552 -3.038 -3.324 -3.607 -3.886 -4.163 -4.436 -4.707 -4.975 -5.241 -5.504 -5.765 -6.024 -6.282 -6.537 -6.791 -7.043 -7.293 -7.542 -7.790 -8.036 -8.281 15.093 13.099 11.371 9.825 8.419 7.129 5.935 4.823 3.783 2.805 1.881 1.005 0.170 -0.628 -1.394 -2.841 -3.119 -3.393 -3.664 -3.932 -4.196 -4.458 -4.717 -4.973 -5.227 -5.479 -5.728 -5.975 -6.221 -6.464 -6.706 -6.946 -7.184 -7.421 -7.656 -7.890 15.150 13.132 11.397 9.851 8.449 7.163 5.976 4.872 3.841 2.873 1.960 1.096 0.274 -0.509 -1.260 -2.674 -2.945 -3.212 -3.475 -3.736 -3.993 -4.247 -4.499 -4.747 -4.993 -5.237 -5.478 -5.718 -5.955 -6.190 -6.423 -6.655 -6.884 -7.113 -7.340 -7.565 99999.999 13.158 11.416 9.869 8.470 7.190 6.008 4.912 3.889 2.930 2.027 1.173 0.363 -0.408 -1.145 -2.530 -2.795 -3.056 -3.314 -3.568 -3.819 -4.067 -4.312 -4.554 -4.793 -5.031 -5.265 -5.498 -5.728 -5.956 -6.183 -6.407 -6.630 -6.852 -7.072 -7.290 HS2O4- HS2O4(-1) P-T:All Charge =-1. Radius(Å) = 1.81 Alk. = 0.000 Ref: Shock07 4 3.000 1 2.000 4 -1.000 2 -1.500 31 128.000 115.964 105.429 96.156 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 128.000 115.964 105.429 96.156 87.921 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 128.002 115.966 105.431 96.158 87.923 80.540 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 128.006 115.969 105.434 96.161 87.926 80.543 73.863 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 128.012 115.975 105.439 96.166 87.931 80.548 73.868 67.768 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 128.023 115.984 105.447 96.174 87.939 80.556 73.877 67.777 62.154 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 128.038 115.997 105.460 96.186 87.951 80.569 73.889 67.791 62.170 56.933 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 128.059 116.017 105.478 96.204 87.968 80.586 73.908 67.811 62.192 56.959 52.020 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 128.089 116.043 105.503 96.228 87.992 80.610 73.933 67.838 62.222 56.995 52.065 47.330 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 128.129 116.078 105.536 96.259 88.023 80.642 73.966 67.874 62.263 57.042 52.123 47.409 42.771 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 128.181 116.124 105.579 96.301 88.064 80.684 74.010 67.921 62.315 57.102 52.198 47.508 42.919 38.215 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 128.247 116.183 105.634 96.354 88.116 80.737 74.065 67.980 62.380 57.178 52.290 47.631 43.096 38.515 33.327 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 128.299 116.229 105.676 96.394 88.156 80.777 74.107 68.025 62.430 57.235 52.360 47.721 43.224 38.720 33.800 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 128.371 116.293 105.736 96.452 88.213 80.835 74.167 68.089 62.501 57.316 52.457 47.845 43.396 38.985 34.312 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 128.444 116.357 105.795 96.509 88.270 80.892 74.226 68.152 62.569 57.394 52.550 47.963 43.556 39.223 34.727 23.622 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 128.515 116.420 105.854 96.565 88.325 80.948 74.284 68.213 62.636 57.470 52.639 48.075 43.705 39.438 35.083 26.544 23.723 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 128.586 116.483 105.912 96.621 88.380 81.003 74.341 68.274 62.702 57.543 52.725 48.182 43.845 39.635 35.395 27.431 25.411 23.006 19.947 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 128.656 116.544 105.970 96.676 88.434 81.057 74.397 68.333 62.766 57.615 52.809 48.283 43.976 39.816 35.673 27.974 26.207 24.285 22.113 19.573 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 128.725 116.606 106.026 96.730 88.487 81.111 74.452 68.391 62.829 57.685 52.890 48.381 44.100 39.983 35.922 28.379 26.737 25.017 23.178 21.165 18.920 16.409 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 128.794 116.666 106.083 96.784 88.540 81.164 74.507 68.448 62.891 57.753 52.968 48.474 44.217 40.137 36.145 28.707 27.142 25.534 23.860 22.094 20.202 18.155 15.937 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 128.862 116.726 106.138 96.837 88.592 81.216 74.560 68.504 62.951 57.820 53.044 48.563 44.327 40.279 36.347 28.986 27.474 25.938 24.363 22.735 21.035 19.243 17.343 15.330 13.214 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 128.929 116.785 106.193 96.890 88.644 81.268 74.613 68.560 63.010 57.885 53.117 48.649 44.431 40.412 36.528 29.231 27.759 26.273 24.766 23.226 21.642 20.003 18.295 16.512 14.654 12.728 10.752 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 128.996 116.844 106.248 96.942 88.694 81.318 74.665 68.614 63.069 57.949 53.189 48.732 44.530 40.535 36.693 29.451 28.009 26.562 25.103 23.625 22.120 20.580 18.997 17.364 15.679 13.943 12.164 10.355 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 129.062 116.903 106.302 96.993 88.745 81.369 74.716 68.668 63.126 58.011 53.258 48.812 44.624 40.650 36.842 29.650 28.233 26.816 25.394 23.962 22.514 21.045 19.547 18.018 16.453 14.852 13.217 11.557 9.880 8.201 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 129.128 116.960 106.355 97.044 88.795 81.418 74.767 68.721 63.182 58.072 53.326 48.889 44.713 40.757 36.977 29.834 28.438 27.045 25.653 24.256 22.852 21.434 19.999 18.544 17.065 15.562 14.034 12.486 10.925 9.357 7.794 99999.999 99999.999 99999.999 99999.999 99999.999 129.193 117.017 106.408 97.095 88.844 81.467 74.817 68.773 63.237 58.132 53.392 48.963 44.799 40.858 37.101 30.005 28.626 27.254 25.886 24.518 23.147 21.770 20.383 18.984 17.569 16.138 14.691 13.230 11.757 10.280 8.804 7.337 5.888 99999.999 99999.999 99999.999 129.257 117.074 106.460 97.145 88.892 81.516 74.866 68.824 63.292 58.191 53.457 49.036 44.882 40.954 37.215 30.165 28.801 27.446 26.098 24.754 23.411 22.066 20.717 19.361 17.996 16.621 15.236 13.841 12.440 11.034 9.630 8.232 6.848 5.483 99999.999 99999.999 129.321 117.130 106.512 97.194 88.941 81.564 74.915 68.874 63.345 58.249 53.520 49.106 44.961 41.045 37.322 30.315 28.964 27.625 26.294 24.970 23.650 22.332 21.013 19.692 18.367 17.036 15.700 14.358 13.012 11.665 10.319 8.980 7.650 6.337 5.044 3.777 129.385 117.186 106.564 97.243 88.988 81.611 74.963 68.924 63.398 58.305 53.582 49.175 45.038 41.133 37.424 30.457 29.118 27.792 26.476 25.169 23.869 22.573 21.280 19.987 18.694 17.399 16.102 14.803 13.503 12.203 10.906 9.614 8.332 7.063 5.812 4.582 129.993 117.719 107.055 97.709 89.441 82.059 75.416 69.390 63.885 58.824 54.143 49.788 45.716 41.889 38.277 31.583 30.316 29.069 27.841 26.631 25.437 24.259 23.096 21.946 20.809 19.684 18.570 17.467 16.374 15.291 14.219 13.156 12.104 11.062 10.030 9.010 130.559 118.213 107.509 98.139 89.856 82.468 75.824 69.806 64.316 59.276 54.623 50.304 46.274 42.499 38.946 32.405 31.174 29.967 28.781 27.616 26.470 25.343 24.234 23.142 22.065 21.004 19.958 18.925 17.906 16.900 15.906 14.924 13.954 12.996 12.048 11.112 131.093 118.677 107.934 98.539 90.241 82.845 76.199 70.184 64.704 59.679 55.046 50.752 46.754 43.015 39.504 33.063 31.857 30.674 29.514 28.376 27.259 26.163 25.085 24.025 22.983 21.958 20.949 19.955 18.976 18.011 17.059 16.121 15.195 14.281 13.380 12.490 131.601 119.116 108.334 98.915 90.601 83.196 76.547 70.534 65.059 60.044 55.426 51.152 47.177 43.465 39.984 33.617 32.427 31.262 30.120 29.001 27.904 26.827 25.771 24.733 23.714 22.712 21.727 20.758 19.805 18.866 17.941 17.031 16.133 15.249 14.376 13.516 132.087 119.534 108.713 99.270 90.941 83.527 76.873 70.859 65.387 60.380 55.773 51.513 47.556 43.864 40.408 34.097 32.919 31.766 30.638 29.533 28.450 27.389 26.348 25.326 24.323 23.338 22.370 21.419 20.483 19.563 18.658 17.767 16.889 16.024 15.172 14.332 132.557 119.935 109.076 99.608 91.264 83.840 77.180 71.164 65.694 60.692 56.093 51.843 47.900 44.225 40.788 34.520 33.352 32.210 31.092 29.998 28.926 27.876 26.846 25.837 24.846 23.874 22.919 21.981 21.059 20.152 19.261 18.384 17.521 16.671 15.834 15.009 133.012 120.322 109.423 99.931 91.571 84.137 77.472 71.453 65.983 60.984 56.390 52.149 48.217 44.555 41.132 34.900 33.740 32.606 31.496 30.411 29.347 28.306 27.286 26.286 25.305 24.342 23.397 22.469 21.558 20.662 19.781 18.915 18.063 17.224 16.399 15.585 99999.999 120.697 109.758 100.242 91.866 84.421 77.749 71.727 66.256 61.259 56.669 52.435 48.510 44.859 41.448 35.245 34.091 32.964 31.861 30.782 29.726 28.692 27.679 26.686 25.713 24.758 23.821 22.901 21.998 21.111 20.239 19.381 18.538 17.708 16.891 16.086 H2S2O4,aq H2S2O4(0) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 4 3.250 1 1.250 4 0.750 6 -1.000 2 13.793 11.860 10.001 8.248 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.793 11.860 10.001 8.248 6.594 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.794 11.861 10.002 8.249 6.595 5.025 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.796 11.862 10.003 8.250 6.597 5.026 3.521 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.799 11.865 10.006 8.253 6.599 5.029 3.524 2.064 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.804 11.870 10.010 8.257 6.604 5.034 3.529 2.070 0.636 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.812 11.876 10.016 8.263 6.610 5.041 3.537 2.079 0.647 -0.786 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.824 11.886 10.025 8.272 6.619 5.051 3.548 2.092 0.662 -0.767 -2.234 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.839 11.899 10.037 8.284 6.632 5.064 3.563 2.109 0.683 -0.740 -2.198 -3.746 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.860 11.916 10.053 8.300 6.648 5.082 3.583 2.132 0.711 -0.706 -2.152 -3.679 -5.379 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.887 11.939 10.074 8.320 6.669 5.105 3.609 2.162 0.747 -0.661 -2.093 -3.596 -5.247 -7.231 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.921 11.967 10.100 8.346 6.696 5.134 3.641 2.200 0.791 -0.606 -2.020 -3.493 -5.091 -6.952 -9.614 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.948 11.989 10.120 8.366 6.717 5.156 3.666 2.228 0.825 -0.564 -1.966 -3.418 -4.979 -6.763 -9.152 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.985 12.020 10.149 8.394 6.746 5.187 3.701 2.268 0.872 -0.506 -1.891 -3.316 -4.829 -6.522 -8.663 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.021 12.050 10.177 8.422 6.775 5.218 3.735 2.307 0.918 -0.450 -1.820 -3.220 -4.691 -6.307 -8.273 -15.131 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.056 12.079 10.204 8.449 6.802 5.248 3.768 2.345 0.963 -0.397 -1.752 -3.130 -4.564 -6.115 -7.942 -12.079 -14.137 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.091 12.108 10.231 8.476 6.830 5.277 3.800 2.382 1.006 -0.345 -1.687 -3.044 -4.445 -5.940 -7.655 -11.174 -12.390 -14.028 -16.354 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.126 12.137 10.258 8.502 6.857 5.306 3.832 2.418 1.047 -0.294 -1.625 -2.963 -4.335 -5.781 -7.401 -10.632 -11.582 -12.716 -14.130 -15.938 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.159 12.165 10.284 8.527 6.883 5.334 3.863 2.453 1.088 -0.246 -1.565 -2.887 -4.232 -5.636 -7.176 -10.236 -11.055 -11.978 -13.045 -14.312 -15.834 -17.639 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.192 12.192 10.309 8.552 6.909 5.361 3.893 2.487 1.128 -0.199 -1.508 -2.814 -4.136 -5.503 -6.975 -9.920 -10.659 -11.465 -12.360 -13.372 -14.531 -15.866 -17.390 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.225 12.219 10.334 8.577 6.934 5.388 3.923 2.520 1.166 -0.153 -1.452 -2.745 -4.046 -5.381 -6.795 -9.655 -10.338 -11.070 -11.862 -12.729 -13.691 -14.766 -15.967 -17.298 -18.747 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.256 12.246 10.359 8.601 6.959 5.415 3.952 2.553 1.204 -0.109 -1.399 -2.679 -3.962 -5.268 -6.634 -9.424 -10.067 -10.746 -11.469 -12.245 -13.086 -14.003 -15.007 -16.105 -17.295 -18.568 -19.903 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.288 12.272 10.383 8.625 6.983 5.441 3.980 2.585 1.240 -0.066 -1.348 -2.616 -3.882 -5.164 -6.490 -9.220 -9.831 -10.470 -11.143 -11.855 -12.615 -13.429 -14.305 -15.249 -16.263 -17.344 -18.483 -19.665 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.318 12.298 10.406 8.648 7.007 5.466 4.008 2.616 1.276 -0.025 -1.298 -2.555 -3.808 -5.069 -6.361 -9.036 -9.622 -10.230 -10.864 -11.529 -12.230 -12.971 -13.759 -14.598 -15.489 -16.433 -17.425 -18.459 -19.522 -20.601 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.349 12.323 10.430 8.671 7.030 5.491 4.035 2.646 1.311 0.016 -1.250 -2.498 -3.737 -4.980 -6.244 -8.868 -9.433 -10.015 -10.619 -11.247 -11.903 -12.592 -13.315 -14.077 -14.880 -15.724 -16.608 -17.527 -18.474 -19.441 -20.417 99999.999 99999.999 99999.999 99999.999 99999.999 14.378 12.347 10.453 8.693 7.053 5.515 4.061 2.676 1.345 0.055 -1.204 -2.442 -3.670 -4.897 -6.138 -8.713 -9.260 -9.822 -10.400 -10.999 -11.620 -12.267 -12.941 -13.646 -14.383 -15.153 -15.954 -16.785 -17.642 -18.517 -19.405 -20.296 -21.182 99999.999 99999.999 99999.999 14.407 12.372 10.475 8.715 7.076 5.539 4.088 2.705 1.378 0.094 -1.159 -2.389 -3.606 -4.820 -6.042 -8.569 -9.101 -9.645 -10.203 -10.777 -11.369 -11.983 -12.619 -13.279 -13.965 -14.677 -15.415 -16.178 -16.962 -17.765 -18.579 -19.400 -20.221 -21.034 99999.999 99999.999 14.436 12.396 10.497 8.737 7.098 5.563 4.113 2.734 1.411 0.131 -1.115 -2.338 -3.545 -4.746 -5.952 -8.435 -8.953 -9.481 -10.022 -10.575 -11.144 -11.730 -12.335 -12.959 -13.604 -14.271 -14.959 -15.668 -16.395 -17.138 -17.893 -18.655 -19.419 -20.179 -20.932 -21.670 14.464 12.419 10.519 8.758 7.120 5.586 4.138 2.762 1.442 0.168 -1.073 -2.288 -3.486 -4.676 -5.868 -8.309 -8.815 -9.330 -9.855 -10.391 -10.940 -11.503 -12.081 -12.676 -13.288 -13.918 -14.566 -15.231 -15.911 -16.606 -17.311 -18.023 -18.739 -19.455 -20.164 -20.864 14.720 12.633 10.717 8.953 7.319 5.796 4.366 3.014 1.726 0.491 -0.700 -1.856 -2.985 -4.091 -5.181 -7.341 -7.773 -8.206 -8.641 -9.078 -9.517 -9.959 -10.405 -10.854 -11.306 -11.762 -12.222 -12.686 -13.154 -13.625 -14.100 -14.577 -15.056 -15.538 -16.020 -16.502 14.938 12.816 10.887 9.120 7.489 5.975 4.558 3.225 1.961 0.756 -0.399 -1.513 -2.593 -3.643 -4.670 -6.668 -7.062 -7.455 -7.846 -8.237 -8.627 -9.017 -9.406 -9.796 -10.187 -10.577 -10.969 -11.360 -11.753 -12.146 -12.540 -12.934 -13.329 -13.724 -14.120 -14.515 15.124 12.972 11.032 9.263 7.636 6.129 4.724 3.405 2.161 0.979 -0.149 -1.231 -2.274 -3.283 -4.263 -6.153 -6.521 -6.888 -7.252 -7.614 -7.974 -8.333 -8.690 -9.046 -9.400 -9.754 -10.107 -10.459 -10.811 -11.162 -11.512 -11.863 -12.212 -12.561 -12.910 -13.258 15.286 13.108 11.158 9.387 7.763 6.263 4.867 3.561 2.332 1.169 0.064 -0.992 -2.006 -2.983 -3.928 -5.736 -6.087 -6.435 -6.779 -7.121 -7.461 -7.798 -8.133 -8.465 -8.796 -9.126 -9.453 -9.780 -10.105 -10.428 -10.751 -11.073 -11.393 -11.713 -12.031 -12.349 15.428 13.226 11.268 9.496 7.874 6.380 4.992 3.697 2.481 1.334 0.247 -0.788 -1.778 -2.729 -3.645 -5.390 -5.726 -6.060 -6.390 -6.716 -7.040 -7.361 -7.679 -7.995 -8.309 -8.621 -8.930 -9.238 -9.544 -9.848 -10.151 -10.452 -10.752 -11.051 -11.349 -11.645 15.554 13.330 11.364 9.590 7.972 6.483 5.103 3.817 2.613 1.479 0.407 -0.610 -1.581 -2.510 -3.402 -5.095 -5.420 -5.742 -6.060 -6.375 -6.687 -6.995 -7.301 -7.604 -7.904 -8.202 -8.497 -8.791 -9.082 -9.372 -9.660 -9.946 -10.231 -10.514 -10.796 -11.077 15.666 13.421 11.447 9.673 8.057 6.573 5.200 3.923 2.729 1.607 0.548 -0.454 -1.408 -2.319 -3.191 -4.840 -5.157 -5.469 -5.778 -6.083 -6.384 -6.682 -6.978 -7.270 -7.560 -7.847 -8.131 -8.414 -8.694 -8.972 -9.248 -9.523 -9.796 -10.067 -10.337 -10.605 99999.999 13.503 11.521 9.745 8.133 6.653 5.287 4.017 2.832 1.720 0.674 -0.316 -1.255 -2.150 -3.006 -4.618 -4.927 -5.231 -5.532 -5.828 -6.122 -6.412 -6.698 -6.982 -7.263 -7.541 -7.816 -8.090 -8.361 -8.630 -8.897 -9.162 -9.425 -9.687 -9.947 -10.206 H2S2O4,aq H2S2O4(0) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 4 4.000 1 2.000 4 -1.000 2 -1.500 31 127.867 115.598 104.830 95.333 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 127.867 115.598 104.830 95.333 86.881 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 127.869 115.600 104.832 95.335 86.883 79.288 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 127.873 115.603 104.836 95.339 86.886 79.292 72.402 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 127.881 115.610 104.842 95.345 86.892 79.298 72.408 66.097 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 127.892 115.620 104.852 95.354 86.902 79.307 72.418 66.108 60.268 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 127.909 115.636 104.866 95.368 86.916 79.322 72.434 66.124 60.287 54.822 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 127.934 115.658 104.887 95.388 86.936 79.343 72.455 66.148 60.314 54.854 49.664 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 127.968 115.689 104.916 95.416 86.964 79.371 72.485 66.181 60.351 54.897 49.719 44.698 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 128.013 115.729 104.954 95.453 87.001 79.409 72.525 66.224 60.399 54.955 49.792 44.797 39.811 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 128.072 115.782 105.004 95.502 87.049 79.458 72.577 66.280 60.462 55.028 49.884 44.922 40.000 34.831 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 128.148 115.850 105.068 95.563 87.110 79.521 72.643 66.351 60.542 55.121 49.998 45.075 40.225 35.226 29.287 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 128.206 115.902 105.117 95.611 87.157 79.569 72.693 66.405 60.602 55.191 50.084 45.188 40.388 35.494 29.952 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 128.289 115.976 105.186 95.678 87.224 79.637 72.764 66.482 60.687 55.289 50.203 45.342 40.605 35.835 30.643 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 128.371 116.050 105.255 95.745 87.290 79.704 72.834 66.557 60.770 55.384 50.317 45.488 40.806 36.138 31.188 16.876 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 128.452 116.123 105.324 95.811 87.355 79.770 72.903 66.631 60.851 55.476 50.427 45.627 40.992 36.412 31.648 21.535 17.740 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 128.533 116.195 105.391 95.876 87.420 79.835 72.971 66.703 60.930 55.566 50.533 45.759 41.167 36.660 32.047 22.911 20.394 17.267 13.170 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 128.612 116.266 105.458 95.940 87.483 79.900 73.037 66.774 61.007 55.653 50.635 45.884 41.330 36.888 32.400 23.723 21.613 19.246 16.484 13.173 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 128.691 116.336 105.523 96.003 87.546 79.963 73.103 66.843 61.083 55.738 50.734 46.004 41.484 37.097 32.714 24.311 22.400 20.353 18.109 15.591 12.725 9.483 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 128.769 116.406 105.589 96.066 87.608 80.025 73.168 66.912 61.157 55.821 50.829 46.119 41.629 37.290 32.996 24.779 22.988 21.117 19.132 16.993 14.656 12.084 9.267 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 128.846 116.475 105.653 96.128 87.669 80.087 73.231 66.979 61.230 55.902 50.922 46.230 41.766 37.469 33.250 25.170 23.462 21.702 19.871 17.946 15.901 13.709 11.353 8.830 6.165 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 128.923 116.543 105.717 96.190 87.730 80.148 73.294 67.045 61.302 55.981 51.012 46.336 41.895 37.635 33.479 25.509 23.861 22.179 20.452 18.663 16.797 14.836 12.765 10.577 8.275 5.875 3.407 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 128.999 116.611 105.780 96.251 87.789 80.208 73.356 67.110 61.372 56.058 51.099 46.437 42.018 37.789 33.686 25.810 24.208 22.584 20.931 19.237 17.491 15.682 13.798 11.833 9.783 7.654 5.459 3.220 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 129.074 116.678 105.843 96.311 87.848 80.268 73.417 67.174 61.441 56.133 51.184 46.536 42.135 37.933 33.874 26.081 24.516 22.938 21.341 19.717 18.057 16.355 14.601 12.789 10.917 8.983 6.996 4.965 2.908 0.843 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 129.148 116.744 105.905 96.370 87.907 80.326 73.477 67.238 61.508 56.207 51.267 46.630 42.246 38.068 34.046 26.328 24.793 23.252 21.700 20.130 18.536 16.912 15.253 13.552 11.808 10.019 8.187 6.319 4.424 2.515 0.607 99999.999 99999.999 99999.999 99999.999 99999.999 129.222 116.810 105.966 96.429 87.965 80.384 73.537 67.300 61.575 56.280 51.348 46.722 42.353 38.195 34.203 26.556 25.047 23.537 22.020 20.493 18.950 17.387 15.800 14.184 12.536 10.855 9.141 7.399 5.634 3.854 2.069 0.292 -1.467 99999.999 99999.999 99999.999 129.295 116.875 106.027 96.487 88.022 80.442 73.595 67.361 61.640 56.351 51.427 46.811 42.455 38.315 34.348 26.768 25.281 23.796 22.310 20.818 19.317 17.803 16.272 14.720 13.147 11.549 9.928 8.284 6.622 4.947 3.266 1.588 -0.079 -1.725 99999.999 99999.999 129.368 116.940 106.087 96.545 88.079 80.498 73.653 67.421 61.704 56.421 51.504 46.897 42.554 38.429 34.484 26.966 25.499 24.036 22.575 21.113 19.646 18.171 16.686 15.187 13.673 12.141 10.593 9.027 7.448 5.858 4.263 2.669 1.082 -0.489 -2.039 -3.559 129.440 117.004 106.147 96.602 88.135 80.554 73.710 67.481 61.768 56.489 51.579 46.982 42.649 38.539 34.613 27.153 25.702 24.259 22.820 21.383 19.945 18.503 17.056 15.600 14.133 12.655 11.165 9.664 8.152 6.632 5.108 3.585 2.067 0.561 -0.928 -2.393 130.128 117.617 106.717 97.147 88.667 81.084 74.248 68.037 62.353 57.116 52.260 47.732 43.485 39.481 35.686 28.606 27.257 25.926 24.612 23.314 22.031 20.760 19.501 18.253 17.015 15.787 14.566 13.354 12.149 10.952 9.762 8.579 7.404 6.238 5.080 3.932 130.769 118.186 107.245 97.650 89.155 81.567 74.734 68.534 62.869 57.661 52.842 48.360 44.169 40.233 36.518 29.644 28.345 27.069 25.813 24.577 23.360 22.160 20.977 19.810 18.658 17.519 16.394 15.282 14.182 13.094 12.017 10.951 9.896 8.851 7.817 6.792 131.371 118.720 107.739 98.119 89.609 82.014 75.180 68.986 63.335 58.146 53.354 48.905 44.755 40.866 37.206 30.467 29.200 27.957 26.736 25.537 24.359 23.200 22.060 20.938 19.832 18.743 17.669 16.610 15.565 14.534 13.516 12.510 11.517 10.535 9.565 8.605 131.942 119.224 108.205 98.559 90.034 82.430 75.594 69.404 63.761 58.586 53.814 49.390 45.270 41.416 37.796 31.154 29.909 28.688 27.492 26.318 25.166 24.035 22.923 21.830 20.755 19.697 18.656 17.631 16.621 15.625 14.644 13.676 12.721 11.778 10.848 9.929 132.490 119.705 108.646 98.977 90.435 82.822 75.983 69.793 64.155 58.990 54.233 49.828 45.731 41.904 38.315 31.746 30.517 29.314 28.135 26.980 25.846 24.735 23.643 22.571 21.518 20.483 19.464 18.463 17.477 16.506 15.550 14.607 13.679 12.763 11.860 10.968 133.018 120.166 109.068 99.374 90.816 83.194 76.349 70.158 64.524 59.366 54.619 50.229 46.150 42.344 38.779 32.267 31.051 29.861 28.696 27.555 26.436 25.339 24.263 23.207 22.169 21.151 20.150 19.165 18.197 17.244 16.307 15.383 14.474 13.577 12.694 11.822 133.529 120.611 109.473 99.753 91.180 83.547 76.696 70.504 64.871 59.718 54.979 50.600 46.535 42.746 39.200 32.734 31.528 30.349 29.194 28.064 26.956 25.871 24.807 23.763 22.738 21.732 20.744 19.773 18.819 17.880 16.956 16.047 15.152 14.270 13.401 12.545 99999.999 121.042 109.863 100.118 91.528 83.885 77.028 70.832 65.200 60.050 55.316 50.946 46.892 43.116 39.587 33.157 31.960 30.788 29.643 28.521 27.423 26.347 25.292 24.258 23.244 22.248 21.270 20.309 19.366 18.438 17.525 16.627 15.743 14.872 14.015 13.170 S2O5-2 S2O5(-2) P-T:All Charge =-2. Radius(Å) = 3.00 Alk. = 0.000 Ref: Shock07 4 1.500 1 1.500 4 0.500 6 -1.000 2 16.283 14.497 12.872 11.401 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.283 14.497 12.872 11.401 10.059 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.284 14.497 12.873 11.401 10.060 8.826 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.285 14.498 12.874 11.402 10.061 8.826 7.679 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.287 14.500 12.875 11.403 10.062 8.828 7.680 6.601 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.291 14.502 12.877 11.405 10.064 8.830 7.683 6.604 5.577 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.296 14.506 12.880 11.408 10.067 8.833 7.686 6.608 5.582 4.590 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.303 14.511 12.885 11.413 10.071 8.838 7.692 6.614 5.590 4.599 3.622 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.313 14.519 12.891 11.419 10.077 8.844 7.699 6.623 5.600 4.612 3.638 2.650 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.327 14.528 12.899 11.426 10.085 8.853 7.708 6.634 5.613 4.628 3.660 2.682 1.652 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.344 14.541 12.910 11.436 10.095 8.864 7.720 6.648 5.630 4.649 3.688 2.721 1.712 0.591 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.366 14.557 12.923 11.449 10.108 8.877 7.736 6.665 5.651 4.676 3.722 2.769 1.784 0.710 -0.643 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.382 14.569 12.934 11.459 10.118 8.887 7.747 6.679 5.666 4.695 3.748 2.804 1.836 0.794 -0.474 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.406 14.585 12.948 11.472 10.131 8.902 7.763 6.697 5.689 4.722 3.783 2.852 1.905 0.902 -0.275 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.428 14.602 12.962 11.485 10.144 8.916 7.779 6.715 5.710 4.749 3.816 2.897 1.970 1.001 -0.105 -2.454 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.451 14.618 12.975 11.498 10.157 8.929 7.794 6.733 5.730 4.774 3.848 2.940 2.030 1.090 0.044 -1.740 -2.415 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.473 14.633 12.988 11.510 10.169 8.943 7.808 6.749 5.750 4.798 3.879 2.980 2.086 1.172 0.177 -1.502 -1.979 -2.565 -3.370 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.494 14.648 13.001 11.522 10.181 8.955 7.823 6.766 5.769 4.821 3.908 3.018 2.137 1.246 0.295 -1.339 -1.755 -2.216 -2.752 -3.414 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.515 14.663 13.013 11.533 10.193 8.968 7.836 6.781 5.788 4.843 3.936 3.054 2.186 1.314 0.401 -1.209 -1.593 -2.002 -2.447 -2.949 -3.533 -4.223 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.535 14.677 13.025 11.544 10.204 8.980 7.850 6.797 5.806 4.865 3.962 3.088 2.231 1.377 0.496 -1.099 -1.462 -1.841 -2.242 -2.674 -3.148 -3.679 -4.279 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.555 14.691 13.037 11.555 10.215 8.991 7.863 6.811 5.823 4.886 3.988 3.120 2.273 1.434 0.580 -1.003 -1.351 -1.710 -2.083 -2.476 -2.894 -3.345 -3.836 -4.375 -4.961 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.574 14.705 13.048 11.566 10.226 9.003 7.875 6.826 5.840 4.906 4.012 3.151 2.312 1.486 0.655 -0.916 -1.253 -1.597 -1.951 -2.318 -2.702 -3.107 -3.538 -3.998 -4.491 -5.015 -5.566 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.593 14.718 13.059 11.576 10.236 9.013 7.887 6.840 5.856 4.925 4.036 3.180 2.349 1.534 0.722 -0.838 -1.164 -1.497 -1.837 -2.186 -2.547 -2.922 -3.314 -3.726 -4.160 -4.616 -5.094 -5.588 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.612 14.731 13.070 11.586 10.246 9.024 7.899 6.853 5.872 4.944 4.058 3.207 2.383 1.578 0.782 -0.765 -1.084 -1.407 -1.736 -2.071 -2.415 -2.769 -3.135 -3.514 -3.909 -4.320 -4.746 -5.187 -5.637 -6.094 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.630 14.743 13.080 11.596 10.256 9.034 7.910 6.866 5.887 4.962 4.080 3.233 2.415 1.619 0.835 -0.698 -1.010 -1.325 -1.644 -1.969 -2.299 -2.637 -2.984 -3.341 -3.708 -4.087 -4.477 -4.878 -5.288 -5.703 -6.121 99999.999 99999.999 99999.999 99999.999 99999.999 16.647 14.755 13.090 11.605 10.265 9.044 7.921 6.879 5.902 4.979 4.101 3.259 2.446 1.656 0.883 -0.635 -0.941 -1.250 -1.561 -1.876 -2.196 -2.522 -2.854 -3.193 -3.540 -3.896 -4.260 -4.632 -5.010 -5.394 -5.780 -6.165 -6.547 99999.999 99999.999 99999.999 16.665 14.767 13.100 11.614 10.274 9.054 7.932 6.891 5.916 4.996 4.121 3.283 2.475 1.691 0.926 -0.576 -0.877 -1.179 -1.484 -1.792 -2.103 -2.418 -2.738 -3.064 -3.395 -3.733 -4.077 -4.427 -4.782 -5.141 -5.502 -5.863 -6.222 -6.576 99999.999 99999.999 16.682 14.779 13.110 11.623 10.283 9.063 7.943 6.903 5.930 5.013 4.140 3.306 2.502 1.724 0.965 -0.520 -0.817 -1.114 -1.413 -1.713 -2.017 -2.323 -2.634 -2.948 -3.267 -3.591 -3.920 -4.252 -4.589 -4.929 -5.270 -5.612 -5.952 -6.288 -6.618 -6.941 16.698 14.790 13.119 11.631 10.292 9.073 7.953 6.915 5.944 5.029 4.159 3.328 2.529 1.755 1.002 -0.468 -0.760 -1.052 -1.346 -1.640 -1.937 -2.237 -2.539 -2.844 -3.153 -3.465 -3.781 -4.100 -4.422 -4.747 -5.072 -5.398 -5.722 -6.044 -6.360 -6.671 16.845 14.887 13.197 11.703 10.364 9.150 8.039 7.014 6.060 5.165 4.320 3.517 2.751 2.015 1.306 -0.051 -0.315 -0.577 -0.837 -1.096 -1.354 -1.611 -1.867 -2.123 -2.378 -2.632 -2.886 -3.140 -3.394 -3.647 -3.899 -4.151 -4.402 -4.651 -4.900 -5.146 16.962 14.960 13.254 11.755 10.416 9.207 8.103 7.088 6.147 5.268 4.442 3.661 2.918 2.209 1.530 0.243 -0.004 -0.249 -0.492 -0.732 -0.970 -1.206 -1.440 -1.672 -1.903 -2.133 -2.361 -2.588 -2.814 -3.038 -3.261 -3.484 -3.705 -3.925 -4.144 -4.362 17.056 15.013 13.293 11.790 10.452 9.247 8.150 7.144 6.213 5.347 4.536 3.772 3.048 2.360 1.703 0.467 0.231 -0.002 -0.233 -0.460 -0.685 -0.907 -1.128 -1.346 -1.561 -1.776 -1.988 -2.198 -2.407 -2.615 -2.821 -3.025 -3.229 -3.431 -3.631 -3.831 17.131 15.051 13.318 11.811 10.474 9.273 8.182 7.184 6.263 5.408 4.609 3.859 3.151 2.480 1.840 0.645 0.417 0.192 -0.029 -0.247 -0.462 -0.675 -0.885 -1.093 -1.298 -1.501 -1.702 -1.901 -2.099 -2.294 -2.488 -2.680 -2.871 -3.060 -3.249 -3.435 17.190 15.075 13.330 11.821 10.485 9.288 8.203 7.211 6.299 5.453 4.665 3.927 3.232 2.575 1.951 0.788 0.567 0.349 0.135 -0.075 -0.283 -0.488 -0.690 -0.890 -1.087 -1.282 -1.475 -1.665 -1.854 -2.040 -2.225 -2.408 -2.590 -2.770 -2.948 -3.125 17.237 15.089 13.333 11.820 10.487 9.293 8.214 7.229 6.323 5.486 4.708 3.980 3.297 2.651 2.040 0.904 0.689 0.478 0.270 0.065 -0.137 -0.335 -0.531 -0.724 -0.915 -1.103 -1.289 -1.473 -1.654 -1.834 -2.012 -2.188 -2.362 -2.535 -2.706 -2.876 17.273 15.093 13.326 11.812 10.480 9.290 8.216 7.237 6.339 5.509 4.739 4.021 3.347 2.713 2.112 1.000 0.790 0.584 0.381 0.181 -0.015 -0.209 -0.399 -0.587 -0.772 -0.955 -1.135 -1.314 -1.490 -1.663 -1.835 -2.006 -2.174 -2.341 -2.506 -2.670 99999.999 15.089 13.312 11.796 10.466 9.280 8.211 7.238 6.346 5.523 4.761 4.051 3.386 2.761 2.171 1.079 0.874 0.671 0.473 0.278 0.086 -0.103 -0.289 -0.473 -0.653 -0.831 -1.007 -1.180 -1.352 -1.521 -1.688 -1.854 -2.017 -2.179 -2.340 -2.498 S2O5-2 S2O5(-2) P-T:All Charge =-2. Radius(Å) = 3.00 Alk. = 0.000 Ref: Shock07 4 2.000 1 2.000 4 -1.000 2 -1.000 31 92.333 83.655 76.092 69.458 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 92.333 83.655 76.092 69.458 63.584 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 92.334 83.657 76.093 69.459 63.585 58.334 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 92.337 83.659 76.095 69.461 63.587 58.337 53.599 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 92.342 83.663 76.099 69.464 63.590 58.340 53.603 49.289 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 92.349 83.670 76.105 69.470 63.596 58.346 53.609 49.296 45.332 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 92.361 83.679 76.114 69.478 63.604 58.354 53.618 49.305 45.342 41.662 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 92.377 83.693 76.126 69.490 63.616 58.366 53.630 49.319 45.357 41.680 38.220 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 92.399 83.712 76.144 69.507 63.632 58.382 53.647 49.337 45.378 41.704 38.250 34.947 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 92.429 83.737 76.167 69.529 63.654 58.404 53.670 49.361 45.405 41.735 38.289 34.999 31.779 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 92.467 83.770 76.197 69.557 63.682 58.432 53.699 49.393 45.440 41.776 38.339 35.066 31.877 28.632 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 92.517 83.812 76.235 69.594 63.717 58.468 53.736 49.433 45.484 41.827 38.401 35.147 31.994 28.829 25.291 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 92.555 83.844 76.264 69.622 63.745 58.496 53.765 49.463 45.518 41.865 38.448 35.208 32.080 28.965 25.595 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 92.609 83.890 76.306 69.661 63.783 58.535 53.805 49.506 45.565 41.919 38.513 35.291 32.195 29.140 25.929 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 92.662 83.935 76.347 69.700 63.822 58.573 53.845 49.549 45.611 41.971 38.575 35.369 32.301 29.298 26.203 18.884 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 92.715 83.980 76.388 69.739 63.859 58.611 53.884 49.590 45.656 42.022 38.634 35.444 32.401 29.441 26.438 20.669 18.836 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 92.767 84.024 76.428 69.777 63.896 58.648 53.922 49.630 45.700 42.071 38.692 35.515 32.494 29.572 26.645 21.221 19.877 18.298 16.312 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 92.818 84.067 76.468 69.814 63.932 58.684 53.960 49.670 45.743 42.119 38.748 35.583 32.581 29.692 26.829 21.565 20.375 19.092 17.657 15.993 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 92.869 84.110 76.507 69.851 63.968 58.720 53.996 49.708 45.785 42.166 38.802 35.648 32.663 29.803 26.994 21.823 20.710 19.552 18.322 16.986 15.507 13.859 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 92.919 84.153 76.545 69.887 64.004 58.756 54.033 49.747 45.826 42.211 38.854 35.710 32.741 29.906 27.143 22.033 20.969 19.880 18.752 17.569 16.310 14.955 13.492 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 92.969 84.195 76.583 69.923 64.039 58.790 54.068 49.784 45.866 42.256 38.904 35.770 32.814 30.000 27.277 22.214 21.182 20.138 19.072 17.975 16.835 15.639 14.376 13.044 11.647 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 93.018 84.236 76.621 69.958 64.073 58.825 54.103 49.821 45.905 42.299 38.953 35.827 32.883 30.088 27.397 22.373 21.366 20.353 19.329 18.287 17.219 16.119 14.977 13.790 12.556 11.280 9.974 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 93.067 84.277 76.658 69.993 64.107 58.859 54.138 49.857 45.944 42.341 39.000 35.882 32.949 30.170 27.506 22.516 21.528 20.540 19.546 18.542 17.524 16.485 15.422 14.329 13.204 12.049 10.868 9.669 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 93.115 84.318 76.694 70.028 64.140 58.892 54.172 49.892 45.982 42.382 39.047 35.934 33.011 30.246 27.605 22.646 21.674 20.705 19.734 18.759 17.776 16.782 15.772 14.744 13.695 12.624 11.534 10.430 9.316 8.202 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 93.163 84.358 76.730 70.062 64.173 58.925 54.205 49.927 46.019 42.423 39.091 35.985 33.071 30.317 27.695 22.766 21.807 20.853 19.901 18.949 17.993 17.032 16.061 15.079 14.084 13.075 12.053 11.019 9.978 8.935 7.896 99999.999 99999.999 99999.999 99999.999 99999.999 93.210 84.397 76.766 70.095 64.206 58.957 54.238 49.961 46.055 42.462 39.135 36.035 33.128 30.384 27.777 22.878 21.930 20.989 20.053 19.118 18.184 17.248 16.307 15.360 14.406 13.442 12.471 11.491 10.507 9.520 8.537 7.560 6.597 99999.999 99999.999 99999.999 93.257 84.436 76.801 70.129 64.238 58.989 54.271 49.995 46.091 42.501 39.178 36.083 33.182 30.448 27.852 22.982 22.044 21.114 20.191 19.272 18.355 17.439 16.522 15.603 14.679 13.751 12.818 11.881 10.941 10.000 9.061 8.129 7.206 6.297 99999.999 99999.999 93.303 84.475 76.836 70.161 64.270 59.020 54.303 50.028 46.126 42.539 39.220 36.129 33.235 30.508 27.923 23.081 22.151 21.231 20.318 19.412 18.510 17.611 16.713 15.816 14.917 14.017 13.115 12.211 11.306 10.402 9.500 8.604 7.715 6.839 5.977 5.133 93.349 84.513 76.871 70.194 64.301 59.052 54.334 50.061 46.161 42.576 39.260 36.174 33.285 30.566 27.990 23.174 22.252 21.340 20.437 19.542 18.652 17.767 16.886 16.006 15.128 14.251 13.373 12.496 11.620 10.745 9.874 9.008 8.149 7.300 6.464 5.643 93.783 84.876 77.197 70.499 64.595 59.342 54.627 50.363 46.477 42.914 39.627 36.576 33.730 31.063 28.551 23.913 23.038 22.178 21.331 20.498 19.678 18.868 18.070 17.282 16.503 15.734 14.973 14.220 13.475 12.738 12.008 11.286 10.572 9.865 9.167 8.476 94.182 85.207 77.493 70.775 64.860 59.601 54.887 50.628 46.752 43.204 39.936 36.910 34.093 31.460 28.988 24.452 23.601 22.766 21.948 21.144 20.355 19.579 18.816 18.065 17.326 16.598 15.881 15.174 14.477 13.789 13.110 12.440 11.778 11.125 10.480 9.843 94.553 85.512 77.764 71.027 65.100 59.836 55.121 50.864 46.996 43.459 40.205 37.196 34.401 31.793 29.349 24.880 24.045 23.227 22.426 21.641 20.870 20.114 19.372 18.643 17.927 17.223 16.530 15.848 15.177 14.516 13.865 13.223 12.591 11.967 11.352 10.745 94.902 85.795 78.015 71.259 65.321 60.051 55.334 51.079 47.215 43.685 40.442 37.447 34.668 32.079 29.656 25.238 24.414 23.608 22.819 22.046 21.289 20.547 19.819 19.104 18.403 17.714 17.038 16.373 15.719 15.075 14.442 13.819 13.205 12.600 12.004 11.417 95.231 86.061 78.249 71.475 65.526 60.250 55.530 51.275 47.414 43.890 40.655 37.671 34.905 32.330 29.924 25.544 24.729 23.932 23.152 22.388 21.641 20.909 20.191 19.488 18.798 18.120 17.455 16.802 16.160 15.529 14.909 14.298 13.698 13.106 12.524 11.950 95.546 86.313 78.469 71.676 65.717 60.434 55.711 51.456 47.597 44.077 40.849 37.873 35.117 32.554 30.161 25.812 25.004 24.213 23.441 22.685 21.945 21.221 20.511 19.816 19.134 18.465 17.809 17.165 16.532 15.910 15.299 14.699 14.108 13.526 12.954 12.391 95.848 86.552 78.677 71.865 65.895 60.606 55.880 51.624 47.767 44.250 41.026 38.056 35.309 32.755 30.374 26.050 25.247 24.462 23.695 22.945 22.212 21.494 20.790 20.101 19.426 18.764 18.115 17.478 16.852 16.238 15.634 15.041 14.458 13.884 13.319 12.764 99999.999 86.781 78.874 72.044 66.063 60.768 56.038 51.781 47.924 44.410 41.190 38.225 35.484 32.939 30.566 26.263 25.464 24.685 23.922 23.177 22.449 21.736 21.038 20.354 19.684 19.028 18.384 17.752 17.132 16.524 15.926 15.339 14.761 14.194 13.635 13.086 S2O6-2 S2O6(-2) P-T:All Charge =-2. Radius(Å) = 3.00 Alk. = 0.000 Ref: Shock07 4 1.750 1 1.750 4 0.250 6 -1.000 2 18.987 16.841 14.893 13.132 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.987 16.841 14.893 13.132 11.531 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.988 16.841 14.893 13.133 11.532 10.063 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.989 16.843 14.894 13.134 11.533 10.064 8.702 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.992 16.845 14.896 13.136 11.535 10.066 8.704 7.426 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 18.997 16.848 14.899 13.138 11.538 10.069 8.707 7.430 6.217 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 19.003 16.853 14.904 13.143 11.542 10.074 8.712 7.436 6.223 5.054 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 19.013 16.861 14.910 13.149 11.548 10.080 8.719 7.443 6.233 5.066 3.916 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 19.026 16.871 14.919 13.157 11.556 10.089 8.729 7.454 6.246 5.081 3.937 2.777 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 19.044 16.884 14.931 13.168 11.568 10.100 8.741 7.469 6.262 5.102 3.963 2.815 1.608 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 19.067 16.902 14.946 13.182 11.582 10.115 8.758 7.487 6.284 5.128 3.997 2.862 1.679 0.367 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 19.095 16.924 14.965 13.201 11.600 10.134 8.778 7.510 6.311 5.161 4.040 2.920 1.765 0.508 -1.076 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 19.117 16.940 14.980 13.214 11.614 10.148 8.794 7.528 6.331 5.186 4.071 2.962 1.827 0.607 -0.876 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 19.149 16.964 15.000 13.234 11.633 10.168 8.816 7.552 6.360 5.220 4.114 3.021 1.911 0.736 -0.641 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 19.179 16.987 15.020 13.252 11.652 10.188 8.837 7.576 6.387 5.253 4.156 3.076 1.988 0.853 -0.440 -3.222 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 19.209 17.010 15.040 13.271 11.670 10.207 8.857 7.599 6.414 5.285 4.195 3.128 2.060 0.960 -0.264 -2.362 -3.161 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 19.238 17.032 15.059 13.289 11.688 10.226 8.877 7.622 6.440 5.315 4.233 3.177 2.127 1.057 -0.107 -2.076 -2.638 -3.330 -4.282 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 19.267 17.053 15.077 13.306 11.705 10.244 8.897 7.643 6.465 5.345 4.269 3.223 2.190 1.146 0.033 -1.882 -2.370 -2.912 -3.543 -4.324 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 19.295 17.074 15.095 13.323 11.722 10.261 8.916 7.664 6.489 5.373 4.304 3.267 2.248 1.227 0.158 -1.727 -2.177 -2.657 -3.180 -3.769 -4.456 -5.269 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 19.322 17.095 15.113 13.340 11.738 10.278 8.934 7.685 6.512 5.401 4.337 3.309 2.303 1.302 0.270 -1.596 -2.022 -2.465 -2.935 -3.441 -3.998 -4.622 -5.328 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 19.349 17.115 15.130 13.356 11.754 10.295 8.952 7.705 6.535 5.428 4.369 3.349 2.354 1.370 0.370 -1.482 -1.889 -2.309 -2.746 -3.206 -3.696 -4.225 -4.802 -5.435 -6.123 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 19.375 17.134 15.147 13.372 11.770 10.311 8.970 7.724 6.557 5.453 4.400 3.386 2.401 1.433 0.460 -1.379 -1.772 -2.174 -2.589 -3.019 -3.468 -3.942 -4.447 -4.987 -5.565 -6.180 -6.827 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 19.401 17.154 15.164 13.387 11.785 10.327 8.987 7.743 6.579 5.478 4.430 3.422 2.446 1.491 0.540 -1.285 -1.667 -2.056 -2.453 -2.861 -3.284 -3.722 -4.182 -4.664 -5.172 -5.707 -6.267 -6.847 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 19.426 17.172 15.180 13.402 11.800 10.342 9.003 7.762 6.600 5.503 4.458 3.457 2.488 1.544 0.611 -1.199 -1.571 -1.949 -2.333 -2.725 -3.127 -3.541 -3.969 -4.413 -4.875 -5.356 -5.856 -6.371 -6.900 -7.435 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 19.451 17.191 15.196 13.417 11.815 10.358 9.020 7.780 6.620 5.526 4.486 3.489 2.528 1.593 0.675 -1.118 -1.483 -1.851 -2.224 -2.603 -2.990 -3.385 -3.790 -4.207 -4.637 -5.080 -5.537 -6.006 -6.486 -6.972 -7.461 99999.999 99999.999 99999.999 99999.999 99999.999 19.476 17.209 15.211 13.431 11.829 10.372 9.035 7.797 6.640 5.549 4.512 3.521 2.566 1.639 0.732 -1.043 -1.401 -1.761 -2.125 -2.493 -2.867 -3.247 -3.635 -4.032 -4.438 -4.853 -5.279 -5.714 -6.157 -6.606 -7.057 -7.508 -7.955 99999.999 99999.999 99999.999 19.500 17.226 15.226 13.445 11.843 10.387 9.051 7.814 6.659 5.571 4.538 3.551 2.601 1.682 0.784 -0.973 -1.324 -1.678 -2.034 -2.393 -2.756 -3.124 -3.498 -3.878 -4.266 -4.660 -5.063 -5.472 -5.887 -6.306 -6.729 -7.151 -7.571 -7.984 99999.999 99999.999 19.523 17.243 15.241 13.459 11.856 10.401 9.066 7.831 6.678 5.592 4.563 3.580 2.635 1.722 0.832 -0.906 -1.252 -1.599 -1.948 -2.300 -2.654 -3.012 -3.374 -3.742 -4.114 -4.492 -4.876 -5.265 -5.658 -6.055 -6.454 -6.853 -7.251 -7.644 -8.030 -8.407 19.546 17.260 15.255 13.472 11.869 10.414 9.081 7.847 6.696 5.613 4.587 3.608 2.668 1.760 0.877 -0.843 -1.184 -1.526 -1.869 -2.213 -2.560 -2.909 -3.262 -3.618 -3.978 -4.343 -4.711 -5.084 -5.460 -5.839 -6.220 -6.600 -6.979 -7.354 -7.724 -8.087 19.754 17.410 15.381 13.589 11.985 10.534 9.209 7.989 6.855 5.795 4.796 3.849 2.946 2.081 1.249 -0.341 -0.650 -0.956 -1.261 -1.563 -1.864 -2.164 -2.463 -2.761 -3.058 -3.355 -3.651 -3.947 -4.242 -4.537 -4.831 -5.124 -5.417 -5.707 -5.996 -6.283 19.927 17.531 15.482 13.681 12.076 10.628 9.310 8.100 6.981 5.938 4.959 4.036 3.160 2.325 1.526 0.017 -0.273 -0.560 -0.843 -1.124 -1.402 -1.678 -1.951 -2.223 -2.492 -2.760 -3.026 -3.290 -3.553 -3.815 -4.075 -4.334 -4.591 -4.847 -5.102 -5.355 20.072 17.629 15.561 13.754 12.147 10.702 9.390 8.189 7.081 6.051 5.089 4.185 3.330 2.518 1.744 0.293 0.016 -0.258 -0.527 -0.794 -1.057 -1.317 -1.574 -1.829 -2.081 -2.331 -2.579 -2.824 -3.068 -3.310 -3.550 -3.788 -4.025 -4.260 -4.493 -4.726 20.195 17.708 15.623 13.809 12.202 10.760 9.453 8.260 7.161 6.143 5.194 4.305 3.467 2.674 1.920 0.514 0.246 -0.017 -0.277 -0.532 -0.785 -1.033 -1.279 -1.522 -1.762 -1.999 -2.234 -2.467 -2.697 -2.925 -3.151 -3.375 -3.598 -3.818 -4.037 -4.254 20.300 17.771 15.670 13.851 12.244 10.804 9.502 8.315 7.225 6.216 5.279 4.403 3.579 2.802 2.065 0.694 0.435 0.179 -0.072 -0.319 -0.563 -0.803 -1.040 -1.274 -1.505 -1.733 -1.958 -2.180 -2.401 -2.618 -2.834 -3.048 -3.260 -3.469 -3.677 -3.884 20.391 17.820 15.705 13.881 12.273 10.837 9.539 8.358 7.275 6.276 5.348 4.483 3.671 2.907 2.184 0.845 0.591 0.343 0.098 -0.143 -0.379 -0.613 -0.842 -1.069 -1.292 -1.513 -1.730 -1.945 -2.157 -2.367 -2.575 -2.780 -2.984 -3.185 -3.385 -3.583 20.468 17.859 15.729 13.900 12.293 10.859 9.566 8.391 7.314 6.323 5.404 4.548 3.747 2.994 2.284 0.970 0.723 0.479 0.240 0.006 -0.225 -0.453 -0.677 -0.897 -1.114 -1.329 -1.540 -1.748 -1.954 -2.158 -2.359 -2.558 -2.755 -2.950 -3.142 -3.333 99999.999 17.888 15.744 13.911 12.304 10.873 9.584 8.414 7.344 6.359 5.448 4.601 3.810 3.067 2.367 1.076 0.833 0.595 0.361 0.131 -0.095 -0.318 -0.536 -0.752 -0.964 -1.173 -1.379 -1.582 -1.783 -1.981 -2.177 -2.370 -2.562 -2.751 -2.938 -3.124 S2O6-2 S2O6(-2) P-T:All Charge =-2. Radius(Å) = 3.00 Alk. = 0.000 Ref: Shock07 4 2.000 1 2.000 4 -1.000 2 -0.500 31 57.011 51.420 46.502 42.161 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 57.011 51.420 46.502 42.161 38.294 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 57.013 51.421 46.503 42.161 38.295 34.818 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 57.015 51.423 46.505 42.163 38.296 34.819 31.662 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 57.019 51.426 46.508 42.166 38.299 34.822 31.665 28.770 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 57.026 51.432 46.513 42.171 38.304 34.827 31.670 28.776 26.094 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 57.036 51.440 46.520 42.178 38.311 34.834 31.678 28.784 26.104 23.590 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 57.050 51.452 46.531 42.188 38.320 34.844 31.688 28.796 26.117 23.606 21.215 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 57.069 51.468 46.545 42.201 38.334 34.858 31.703 28.811 26.135 23.627 21.242 18.925 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 57.095 51.489 46.564 42.219 38.352 34.876 31.722 28.833 26.159 23.655 21.278 18.973 16.671 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 57.128 51.516 46.589 42.243 38.375 34.900 31.747 28.860 26.189 23.692 21.323 19.034 16.762 14.388 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 57.171 51.551 46.621 42.273 38.404 34.930 31.779 28.894 26.228 23.737 21.379 19.109 16.870 14.568 11.891 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 57.204 51.578 46.645 42.296 38.427 34.953 31.803 28.920 26.257 23.771 21.421 19.164 16.949 14.693 12.159 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 57.250 51.616 46.679 42.328 38.459 34.985 31.837 28.957 26.298 23.818 21.479 19.240 17.055 14.855 12.462 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 57.296 51.654 46.713 42.360 38.490 35.017 31.870 28.993 26.338 23.864 21.535 19.312 17.154 15.002 12.714 7.447 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 57.341 51.691 46.746 42.391 38.521 35.048 31.902 29.028 26.377 23.909 21.588 19.380 17.246 15.135 12.933 8.843 7.465 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 57.385 51.727 46.779 42.422 38.551 35.078 31.934 29.062 26.415 23.952 21.640 19.444 17.331 15.257 13.127 9.285 8.290 7.102 5.560 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 57.429 51.763 46.811 42.452 38.580 35.108 31.965 29.095 26.451 23.994 21.689 19.506 17.412 15.369 13.300 9.570 8.695 7.742 6.662 5.380 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 57.472 51.798 46.842 42.482 38.609 35.137 31.996 29.128 26.487 24.035 21.737 19.564 17.487 15.471 13.455 9.789 8.974 8.120 7.205 6.198 5.063 3.772 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 57.514 51.832 46.873 42.511 38.638 35.166 32.026 29.160 26.522 24.074 21.783 19.620 17.558 15.566 13.594 9.970 9.194 8.395 7.562 6.680 5.731 4.695 3.558 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 57.556 51.866 46.903 42.540 38.666 35.195 32.055 29.191 26.557 24.113 21.828 19.673 17.624 15.653 13.719 10.127 9.378 8.615 7.832 7.020 6.169 5.267 4.304 3.275 2.181 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 57.597 51.900 46.933 42.568 38.693 35.222 32.084 29.222 26.590 24.150 21.871 19.724 17.687 15.734 13.831 10.266 9.537 8.801 8.051 7.284 6.493 5.671 4.810 3.907 2.958 1.967 0.943 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 57.638 51.933 46.963 42.596 38.721 35.250 32.112 29.252 26.623 24.186 21.912 19.773 17.746 15.809 13.932 10.392 9.679 8.963 8.238 7.503 6.752 5.981 5.186 4.363 3.510 2.625 1.713 0.781 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 57.678 51.966 46.992 42.623 38.747 35.276 32.140 29.281 26.655 24.222 21.952 19.820 17.803 15.878 14.023 10.507 9.808 9.107 8.402 7.690 6.969 6.235 5.485 4.716 3.927 3.116 2.285 1.437 0.577 -0.287 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 57.718 51.998 47.021 42.650 38.773 35.303 32.167 29.310 26.686 24.257 21.992 19.865 17.856 15.943 14.105 10.614 9.926 9.238 8.549 7.856 7.157 6.450 5.733 5.003 4.259 3.501 2.728 1.942 1.147 0.347 -0.453 99999.999 99999.999 99999.999 99999.999 99999.999 57.757 52.030 47.049 42.676 38.799 35.329 32.194 29.338 26.716 24.290 22.030 19.909 17.906 16.003 14.179 10.713 10.035 9.358 8.682 8.004 7.323 6.637 5.945 5.245 4.535 3.816 3.086 2.348 1.602 0.852 0.101 -0.646 -1.383 99999.999 99999.999 99999.999 57.796 52.061 47.077 42.702 38.825 35.354 32.220 29.366 26.746 24.323 22.067 19.951 17.955 16.060 14.248 10.806 10.136 9.469 8.804 8.139 7.473 6.804 6.132 5.455 4.771 4.082 3.385 2.682 1.975 1.264 0.553 -0.155 -0.857 -1.548 99999.999 99999.999 57.834 52.092 47.104 42.728 38.850 35.379 32.246 29.393 26.776 24.356 22.103 19.992 18.001 16.114 14.311 10.894 10.232 9.573 8.917 8.263 7.609 6.955 6.299 5.640 4.978 4.312 3.641 2.967 2.289 1.610 0.931 0.254 -0.417 -1.080 -1.732 -2.370 57.871 52.122 47.131 42.753 38.874 35.404 32.271 29.420 26.805 24.387 22.138 20.031 18.046 16.165 14.371 10.978 10.322 9.670 9.023 8.378 7.735 7.093 6.451 5.807 5.162 4.515 3.866 3.214 2.561 1.907 1.254 0.603 -0.043 -0.682 -1.312 -1.930 58.223 52.405 47.381 42.987 39.101 35.630 32.503 29.663 27.064 24.670 22.449 20.378 18.436 16.605 14.871 11.641 11.027 10.421 9.824 9.234 8.652 8.076 7.506 6.941 6.382 5.828 5.278 4.733 4.192 3.655 3.122 2.594 2.070 1.551 1.037 0.528 58.537 52.655 47.601 43.192 39.298 35.826 32.702 29.870 27.284 24.906 22.706 20.660 18.747 16.950 15.255 12.121 11.529 10.948 10.376 9.814 9.260 8.714 8.177 7.646 7.123 6.606 6.095 5.590 5.092 4.598 4.111 3.628 3.150 2.678 2.210 1.747 58.821 52.878 47.797 43.372 39.471 35.997 32.876 30.049 27.472 25.107 22.924 20.897 19.006 17.234 15.567 12.499 11.923 11.357 10.802 10.257 9.721 9.194 8.675 8.165 7.663 7.168 6.680 6.199 5.724 5.256 4.793 4.336 3.885 3.439 2.998 2.562 59.081 53.080 47.972 43.533 39.626 36.149 33.029 30.207 27.637 25.282 23.111 21.099 19.226 17.473 15.828 12.810 12.245 11.690 11.147 10.614 10.091 9.577 9.073 8.576 8.088 7.608 7.136 6.670 6.212 5.760 5.314 4.874 4.440 4.012 3.589 3.172 59.321 53.264 48.130 43.678 39.764 36.285 33.166 30.347 27.783 25.435 23.274 21.275 19.415 17.679 16.051 13.073 12.516 11.971 11.436 10.913 10.399 9.895 9.401 8.915 8.438 7.969 7.507 7.053 6.606 6.166 5.733 5.305 4.884 4.469 4.059 3.654 59.545 53.432 48.273 43.809 39.888 36.407 33.288 30.472 27.912 25.571 23.419 21.429 19.581 17.858 16.245 13.298 12.749 12.210 11.683 11.167 10.661 10.165 9.679 9.201 8.732 8.272 7.819 7.374 6.936 6.505 6.081 5.663 5.251 4.845 4.445 4.050 59.756 53.589 48.404 43.927 40.001 36.517 33.398 30.584 28.028 25.693 23.547 21.566 19.728 18.016 16.415 13.495 12.951 12.419 11.898 11.388 10.888 10.398 9.918 9.447 8.985 8.531 8.085 7.647 7.216 6.793 6.376 5.965 5.561 5.163 4.770 4.383 99999.999 53.734 48.525 44.035 40.103 36.617 33.498 30.686 28.133 25.802 23.662 21.688 19.859 18.156 16.565 13.668 13.129 12.601 12.086 11.581 11.086 10.602 10.127 9.662 9.205 8.757 8.317 7.884 7.459 7.041 6.630 6.226 5.828 5.435 5.049 4.668 S2O8-2 S2O8(-2) P-T:All Charge =-2. Radius(Å) = 3.00 Alk. = 0.000 Ref: Shock07 4 2.250 1 2.250 4 -0.250 6 -1.000 2 63.551 57.079 51.413 46.431 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 63.551 57.079 51.413 46.431 42.010 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 63.553 57.081 51.415 46.432 42.011 38.050 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 63.556 57.084 51.417 46.435 42.014 38.053 34.468 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 63.562 57.089 51.422 46.439 42.018 38.057 34.472 31.195 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 63.572 57.097 51.430 46.447 42.025 38.064 34.480 31.203 28.176 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 63.587 57.110 51.441 46.457 42.036 38.075 34.491 31.215 28.189 25.359 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 63.608 57.128 51.458 46.473 42.051 38.090 34.506 31.231 28.207 25.380 22.695 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 63.636 57.152 51.480 46.494 42.072 38.111 34.528 31.254 28.232 25.408 22.730 20.133 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 63.674 57.185 51.510 46.522 42.099 38.138 34.556 31.284 28.265 25.446 22.775 20.193 17.621 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 63.724 57.227 51.548 46.559 42.135 38.174 34.593 31.323 28.307 25.494 22.833 20.268 17.729 15.092 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 63.787 57.281 51.598 46.605 42.180 38.219 34.639 31.372 28.361 25.555 22.906 20.362 17.859 15.297 12.364 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 63.835 57.323 51.635 46.641 42.215 38.254 34.675 31.409 28.401 25.601 22.961 20.431 17.955 15.441 12.641 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 63.904 57.381 51.689 46.692 42.264 38.303 34.725 31.462 28.459 25.665 23.036 20.527 18.084 15.632 12.973 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 63.971 57.439 51.742 46.742 42.313 38.351 34.774 31.514 28.514 25.728 23.110 20.617 18.205 15.806 13.260 8.213 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 64.038 57.496 51.794 46.791 42.360 38.399 34.823 31.565 28.569 25.788 23.180 20.704 18.318 15.965 13.513 9.328 8.022 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 64.103 57.552 51.845 46.839 42.407 38.445 34.870 31.614 28.622 25.847 23.248 20.787 18.424 16.112 13.740 9.708 8.706 7.543 6.037 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 64.168 57.607 51.895 46.886 42.453 38.491 34.917 31.663 28.674 25.904 23.313 20.865 18.524 16.247 13.945 9.974 9.065 8.096 7.016 5.741 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 64.232 57.662 51.944 46.933 42.498 38.536 34.963 31.711 28.725 25.960 23.377 20.941 18.619 16.373 14.130 10.190 9.330 8.440 7.501 6.480 5.335 4.025 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 64.294 57.715 51.993 46.979 42.543 38.580 35.008 31.757 28.775 26.015 23.438 21.013 18.708 16.489 14.296 10.375 9.547 8.703 7.832 6.920 5.948 4.892 3.730 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 64.356 57.768 52.041 47.024 42.587 38.624 35.052 31.803 28.824 26.068 23.498 21.082 18.792 16.596 14.447 10.540 9.735 8.921 8.092 7.241 6.356 5.426 4.437 3.378 2.248 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 64.417 57.820 52.088 47.069 42.630 38.666 35.095 31.848 28.871 26.120 23.556 21.149 18.871 16.696 14.582 10.690 9.903 9.111 8.311 7.499 6.667 5.808 4.916 3.981 3.000 1.974 0.908 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 64.477 57.871 52.135 47.113 42.672 38.709 35.138 31.893 28.918 26.170 23.612 21.213 18.947 16.788 14.704 10.827 10.054 9.281 8.503 7.718 6.921 6.109 5.276 4.418 3.531 2.612 1.665 0.694 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 64.537 57.922 52.181 47.156 42.714 38.750 35.180 31.936 28.964 26.220 23.667 21.275 19.019 16.874 14.815 10.955 10.194 9.435 8.674 7.910 7.140 6.360 5.568 4.760 3.934 3.088 2.222 1.339 0.443 -0.459 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 64.595 57.972 52.226 47.199 42.755 38.791 35.221 31.979 29.009 26.268 23.720 21.334 19.087 16.955 14.915 11.075 10.324 9.577 8.830 8.083 7.333 6.578 5.815 5.043 4.260 3.464 2.655 1.834 1.004 0.169 -0.666 99999.999 99999.999 99999.999 99999.999 99999.999 64.653 58.021 52.271 47.241 42.796 38.831 35.262 32.020 29.053 26.315 23.771 21.392 19.152 17.030 15.005 11.188 10.446 9.709 8.974 8.241 7.507 6.771 6.031 5.286 4.534 3.775 3.007 2.232 1.451 0.666 -0.118 -0.898 -1.668 99999.999 99999.999 99999.999 64.710 58.070 52.315 47.282 42.836 38.871 35.302 32.062 29.096 26.362 23.822 21.448 19.215 17.102 15.089 11.294 10.561 9.832 9.108 8.387 7.666 6.946 6.224 5.500 4.772 4.040 3.304 2.563 1.819 1.073 0.329 -0.412 -1.145 -1.867 99999.999 99999.999 64.766 58.118 52.359 47.323 42.876 38.910 35.341 32.102 29.139 26.407 23.871 21.502 19.275 17.170 15.167 11.396 10.669 9.949 9.234 8.522 7.813 7.106 6.400 5.693 4.984 4.274 3.562 2.847 2.132 1.416 0.703 -0.007 -0.710 -1.403 -2.084 -2.749 64.822 58.165 52.402 47.364 42.915 38.948 35.380 32.142 29.181 26.452 23.920 21.555 19.333 17.235 15.241 11.493 10.773 10.059 9.352 8.649 7.951 7.255 6.561 5.868 5.175 4.483 3.790 3.097 2.404 1.713 1.024 0.339 -0.340 -1.009 -1.668 -2.314 65.342 58.608 52.803 47.741 43.278 39.305 35.738 32.509 29.563 26.856 24.354 22.025 19.848 17.802 15.869 12.286 11.607 10.939 10.281 9.632 8.992 8.360 7.736 7.119 6.508 5.903 5.305 4.712 4.124 3.542 2.966 2.395 1.830 1.271 0.718 0.172 65.808 59.003 53.161 48.076 43.600 39.621 36.053 32.828 29.893 27.202 24.720 22.417 20.270 18.259 16.367 12.883 12.227 11.584 10.952 10.331 9.720 9.119 8.527 7.943 7.368 6.801 6.242 5.689 5.144 4.605 4.072 3.545 3.025 2.510 2.002 1.499 66.229 59.360 53.483 48.377 43.889 39.903 36.333 33.112 30.183 27.503 25.036 22.753 20.628 18.643 16.780 13.365 12.725 12.098 11.483 10.880 10.288 9.706 9.134 8.572 8.019 7.474 6.938 6.410 5.889 5.375 4.868 4.368 3.874 3.387 2.905 2.429 66.616 59.686 53.777 48.651 44.150 40.158 36.586 33.366 30.442 27.770 25.315 23.046 20.939 18.974 17.134 13.770 13.142 12.527 11.925 11.334 10.755 10.187 9.630 9.082 8.544 8.015 7.495 6.983 6.479 5.982 5.493 5.011 4.535 4.066 3.603 3.146 66.973 59.985 54.046 48.902 44.390 40.391 36.816 33.596 30.676 28.010 25.564 23.306 21.213 19.264 17.441 14.119 13.500 12.894 12.301 11.721 11.152 10.594 10.047 9.511 8.984 8.466 7.958 7.458 6.966 6.482 6.006 5.537 5.075 4.619 4.170 3.726 67.307 60.264 54.294 49.133 44.610 40.605 37.027 33.807 30.888 28.228 25.788 23.540 21.458 19.522 17.714 14.424 13.812 13.214 12.629 12.056 11.495 10.946 10.407 9.879 9.361 8.853 8.353 7.863 7.380 6.906 6.440 5.981 5.528 5.083 4.644 4.212 67.621 60.524 54.525 49.347 44.814 40.803 37.222 34.001 31.084 28.427 25.992 23.752 21.679 19.753 17.957 14.695 14.089 13.497 12.918 12.351 11.797 11.254 10.722 10.201 9.690 9.189 8.697 8.214 7.739 7.272 6.814 6.362 5.918 5.481 5.050 4.626 99999.999 60.768 54.741 49.546 45.003 40.986 37.402 34.180 31.264 28.610 26.180 23.945 21.880 19.963 18.177 14.938 14.336 13.749 13.175 12.614 12.065 11.528 11.002 10.486 9.981 9.486 9.000 8.522 8.054 7.593 7.141 6.696 6.258 5.827 5.403 4.985 S2O8-2 S2O8(-2) P-T:All Charge =-2. Radius(Å) = 3.00 Alk. = 0.000 Ref: Shock07 4 2.000 1 2.000 4 0.500 31 -1.000 2 25.526 22.500 19.803 17.402 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 25.526 22.500 19.803 17.402 15.248 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 25.528 22.501 19.804 17.403 15.249 13.296 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 25.530 22.503 19.807 17.405 15.251 13.298 11.508 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 25.535 22.508 19.810 17.409 15.254 13.301 11.511 9.851 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 25.543 22.514 19.816 17.414 15.259 13.306 11.517 9.857 8.299 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 25.554 22.523 19.825 17.422 15.267 13.315 11.525 9.866 8.309 6.823 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 25.571 22.537 19.837 17.434 15.279 13.326 11.537 9.879 8.323 6.840 5.396 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 25.593 22.556 19.854 17.450 15.294 13.342 11.553 9.897 8.343 6.863 5.424 3.985 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 25.623 22.581 19.876 17.471 15.315 13.363 11.575 9.920 8.368 6.893 5.461 4.034 2.558 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 25.662 22.613 19.905 17.498 15.342 13.389 11.603 9.950 8.402 6.931 5.508 4.096 2.646 1.071 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 25.711 22.654 19.942 17.533 15.376 13.424 11.639 9.988 8.444 6.979 5.567 4.172 2.754 1.237 -0.603 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 25.749 22.685 19.970 17.560 15.402 13.450 11.666 10.017 8.476 7.016 5.611 4.229 2.833 1.356 -0.394 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 25.802 22.729 20.010 17.597 15.438 13.487 11.704 10.058 8.520 7.067 5.672 4.307 2.939 1.513 -0.129 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 25.855 22.772 20.049 17.634 15.474 13.523 11.741 10.097 8.564 7.116 5.730 4.381 3.039 1.657 0.106 -2.455 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 25.906 22.815 20.087 17.670 15.509 13.558 11.778 10.136 8.606 7.164 5.787 4.452 3.133 1.790 0.317 -1.877 -2.603 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 25.956 22.857 20.125 17.705 15.544 13.593 11.813 10.174 8.647 7.210 5.841 4.519 3.220 1.912 0.507 -1.654 -2.222 -2.889 -3.805 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 26.006 22.898 20.162 17.740 15.577 13.626 11.848 10.211 8.688 7.255 5.894 4.583 3.302 2.024 0.678 -1.478 -2.000 -2.558 -3.189 -3.963 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 26.054 22.938 20.198 17.774 15.611 13.660 11.883 10.247 8.727 7.299 5.944 4.644 3.380 2.128 0.833 -1.326 -1.822 -2.337 -2.884 -3.488 -4.185 -5.016 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 26.102 22.977 20.233 17.807 15.643 13.692 11.916 10.282 8.765 7.341 5.993 4.702 3.453 2.224 0.973 -1.191 -1.668 -2.158 -2.665 -3.201 -3.781 -4.425 -5.156 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 26.149 23.016 20.268 17.840 15.675 13.724 11.949 10.317 8.802 7.383 6.040 4.758 3.521 2.313 1.098 -1.068 -1.531 -2.003 -2.485 -2.984 -3.508 -4.066 -4.670 -5.332 -6.056 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 26.195 23.054 20.302 17.872 15.706 13.755 11.981 10.351 8.839 7.423 6.085 4.811 3.586 2.395 1.211 -0.955 -1.407 -1.864 -2.329 -2.804 -3.294 -3.805 -4.342 -4.913 -5.523 -6.174 -6.862 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 26.240 23.092 20.336 17.904 15.737 13.786 12.012 10.384 8.874 7.462 6.130 4.862 3.647 2.470 1.312 -0.849 -1.292 -1.738 -2.189 -2.647 -3.114 -3.595 -4.092 -4.609 -5.151 -5.720 -6.315 -6.934 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 26.285 23.128 20.369 17.935 15.767 13.816 12.043 10.416 8.909 7.500 6.172 4.911 3.704 2.540 1.403 -0.750 -1.185 -1.621 -2.061 -2.505 -2.956 -3.415 -3.885 -4.369 -4.868 -5.384 -5.918 -6.469 -7.034 -7.607 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 26.329 23.165 20.401 17.966 15.797 13.846 12.074 10.448 8.943 7.538 6.214 4.958 3.759 2.606 1.485 -0.657 -1.084 -1.513 -1.943 -2.376 -2.813 -3.257 -3.707 -4.167 -4.636 -5.117 -5.610 -6.114 -6.629 -7.150 -7.674 99999.999 99999.999 99999.999 99999.999 99999.999 26.372 23.200 20.433 17.995 15.826 13.875 12.103 10.479 8.977 7.574 6.254 5.004 3.811 2.666 1.558 -0.569 -0.990 -1.411 -1.833 -2.256 -2.683 -3.114 -3.549 -3.990 -4.439 -4.894 -5.358 -5.830 -6.308 -6.791 -7.276 -7.760 -8.239 99999.999 99999.999 99999.999 26.414 23.235 20.465 18.025 15.854 13.903 12.132 10.510 9.009 7.609 6.293 5.048 3.861 2.724 1.626 -0.485 -0.900 -1.315 -1.729 -2.145 -2.562 -2.982 -3.406 -3.833 -4.265 -4.702 -5.144 -5.591 -6.042 -6.497 -6.953 -7.408 -7.859 -8.303 99999.999 99999.999 26.456 23.270 20.495 18.054 15.882 13.931 12.161 10.540 9.041 7.644 6.332 5.090 3.909 2.778 1.688 -0.404 -0.815 -1.224 -1.632 -2.041 -2.450 -2.861 -3.274 -3.689 -4.108 -4.530 -4.956 -5.384 -5.816 -6.249 -6.683 -7.115 -7.544 -7.967 -8.381 -8.785 26.497 23.303 20.526 18.082 15.910 13.959 12.189 10.569 9.072 7.678 6.369 5.132 3.955 2.830 1.747 -0.328 -0.733 -1.137 -1.540 -1.942 -2.344 -2.747 -3.151 -3.557 -3.965 -4.375 -4.787 -5.201 -5.617 -6.033 -6.449 -6.864 -7.275 -7.681 -8.080 -8.470 26.873 23.613 20.803 18.343 16.162 14.209 12.444 10.835 9.354 7.982 6.700 5.496 4.358 3.278 2.247 0.304 -0.069 -0.438 -0.803 -1.165 -1.524 -1.879 -2.233 -2.584 -2.933 -3.280 -3.625 -3.969 -4.310 -4.650 -4.988 -5.324 -5.657 -5.988 -6.315 -6.640 27.197 23.880 21.042 18.566 16.378 14.423 12.661 11.059 9.590 8.234 6.973 5.793 4.683 3.634 2.638 0.779 0.425 0.076 -0.268 -0.607 -0.942 -1.274 -1.601 -1.925 -2.246 -2.564 -2.879 -3.192 -3.501 -3.809 -4.114 -4.416 -4.717 -5.015 -5.310 -5.604 27.480 24.111 21.248 18.759 16.564 14.608 12.848 11.251 9.791 8.447 7.202 6.041 4.952 3.927 2.957 1.159 0.818 0.484 0.154 -0.170 -0.490 -0.805 -1.115 -1.422 -1.725 -2.025 -2.321 -2.614 -2.903 -3.190 -3.475 -3.756 -4.035 -4.312 -4.587 -4.859 27.730 24.314 21.428 18.927 16.727 14.769 13.011 11.418 9.965 8.631 7.398 6.252 5.181 4.174 3.226 1.474 1.144 0.819 0.501 0.188 -0.120 -0.423 -0.722 -1.016 -1.306 -1.593 -1.875 -2.154 -2.430 -2.703 -2.972 -3.239 -3.503 -3.764 -4.023 -4.280 27.953 24.492 21.586 19.075 16.870 14.910 13.153 11.564 10.118 8.791 7.569 6.434 5.377 4.387 3.455 1.741 1.419 1.103 0.793 0.489 0.190 -0.104 -0.394 -0.678 -0.959 -1.235 -1.507 -1.776 -2.041 -2.302 -2.561 -2.816 -3.069 -3.319 -3.566 -3.811 28.153 24.651 21.726 19.205 16.995 15.035 13.279 11.693 10.251 8.932 7.718 6.594 5.548 4.571 3.653 1.971 1.655 1.346 1.043 0.746 0.454 0.168 -0.114 -0.391 -0.663 -0.932 -1.196 -1.456 -1.713 -1.966 -2.216 -2.463 -2.706 -2.947 -3.186 -3.421 28.334 24.794 21.850 19.320 17.106 15.145 13.390 11.807 10.370 9.056 7.849 6.734 5.698 4.732 3.826 2.170 1.861 1.558 1.260 0.969 0.683 0.403 0.128 -0.143 -0.409 -0.671 -0.928 -1.182 -1.432 -1.678 -1.921 -2.161 -2.398 -2.631 -2.862 -3.091 99999.999 24.922 21.961 19.422 17.205 15.243 13.489 11.909 10.475 9.167 7.966 6.858 5.830 4.874 3.979 2.346 2.041 1.743 1.451 1.164 0.884 0.608 0.338 0.073 -0.188 -0.444 -0.696 -0.944 -1.188 -1.429 -1.666 -1.900 -2.131 -2.359 -2.584 -2.807 S3O6-2 S3O6(-2) P-T:All Charge =-2. Radius(Å) = 3.00 Alk. = 0.000 Ref: Shock07 4 3.000 1 2.000 4 1.000 6 -2.000 2 9.182 7.788 6.397 5.055 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.182 7.788 6.397 5.055 3.764 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 9.183 7.789 6.398 5.055 3.764 2.518 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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-17.329 -18.012 -18.691 99999.999 99999.999 99999.999 9.731 8.172 6.724 5.370 4.094 2.884 1.727 0.614 -0.467 -1.523 -2.562 -3.590 -4.612 -5.634 -6.664 -8.780 -9.221 -9.671 -10.129 -10.599 -11.081 -11.576 -12.086 -12.612 -13.155 -13.716 -14.293 -14.887 -15.495 -16.115 -16.743 -17.375 -18.005 -18.628 99999.999 99999.999 9.755 8.188 6.738 5.382 4.107 2.899 1.744 0.634 -0.442 -1.494 -2.527 -3.547 -4.561 -5.572 -6.588 -8.671 -9.102 -9.540 -9.986 -10.442 -10.907 -11.384 -11.873 -12.375 -12.891 -13.420 -13.964 -14.521 -15.090 -15.669 -16.255 -16.844 -17.434 -18.020 -18.597 -19.162 9.778 8.203 6.751 5.395 4.120 2.913 1.761 0.654 -0.418 -1.465 -2.492 -3.506 -4.511 -5.513 -6.517 -8.567 -8.989 -9.418 -9.853 -10.296 -10.747 -11.208 -11.679 -12.161 -12.655 -13.160 -13.676 -14.203 -14.741 -15.286 -15.838 -16.394 -16.950 -17.504 -18.052 -18.590 9.977 8.334 6.858 5.498 4.230 3.037 1.905 0.825 -0.213 -1.218 -2.197 -3.154 -4.093 -5.019 -5.935 -7.755 -8.119 -8.485 -8.852 -9.220 -9.590 -9.962 -10.337 -10.714 -11.093 -11.475 -11.860 -12.248 -12.638 -13.030 -13.424 -13.820 -14.217 -14.614 -15.011 -15.407 10.129 8.427 6.933 5.570 4.308 3.127 2.013 0.954 -0.057 -1.030 -1.971 -2.886 -3.777 -4.650 -5.507 -7.186 -7.517 -7.848 -8.179 -8.509 -8.838 -9.168 -9.498 -9.828 -10.158 -10.489 -10.820 -11.152 -11.484 -11.818 -12.151 -12.485 -12.820 -13.155 -13.489 -13.824 10.243 8.490 6.980 5.616 4.360 3.190 2.091 1.051 0.062 -0.885 -1.796 -2.676 -3.531 -4.363 -5.175 -6.752 -7.062 -7.369 -7.675 -7.980 -8.283 -8.586 -8.888 -9.188 -9.489 -9.788 -10.088 -10.387 -10.685 -10.984 -11.282 -11.580 -11.878 -12.176 -12.474 -12.771 10.326 8.527 7.005 5.641 4.392 3.232 2.146 1.123 0.153 -0.772 -1.658 -2.510 -3.334 -4.133 -4.910 -6.409 -6.701 -6.991 -7.279 -7.565 -7.850 -8.133 -8.414 -8.695 -8.974 -9.252 -9.529 -9.805 -10.080 -10.355 -10.629 -10.902 -11.176 -11.448 -11.720 -11.992 10.384 8.543 7.010 5.648 4.405 3.255 2.182 1.174 0.221 -0.685 -1.549 -2.378 -3.176 -3.948 -4.695 -6.130 -6.409 -6.685 -6.959 -7.230 -7.500 -7.768 -8.034 -8.298 -8.561 -8.823 -9.083 -9.342 -9.600 -9.857 -10.114 -10.369 -10.624 -10.878 -11.131 -11.384 10.422 8.543 7.000 5.638 4.403 3.263 2.202 1.208 0.270 -0.619 -1.465 -2.273 -3.049 -3.797 -4.519 -5.900 -6.168 -6.432 -6.695 -6.955 -7.212 -7.468 -7.721 -7.973 -8.223 -8.472 -8.719 -8.965 -9.209 -9.452 -9.695 -9.936 -10.176 -10.416 -10.655 -10.893 10.442 8.527 6.975 5.616 4.387 3.257 2.208 1.226 0.303 -0.571 -1.400 -2.190 -2.947 -3.674 -4.375 -5.710 -5.967 -6.222 -6.475 -6.725 -6.972 -7.218 -7.461 -7.702 -7.942 -8.180 -8.416 -8.651 -8.884 -9.116 -9.347 -9.577 -9.806 -10.034 -10.261 -10.488 99999.999 8.499 6.938 5.581 4.360 3.240 2.202 1.232 0.322 -0.537 -1.351 -2.126 -2.865 -3.574 -4.256 -5.550 -5.800 -6.046 -6.290 -6.532 -6.771 -7.007 -7.242 -7.474 -7.705 -7.934 -8.161 -8.387 -8.611 -8.834 -9.055 -9.276 -9.496 -9.714 -9.932 -10.149 S3O6-2 S3O6(-2) P-T:All Charge =-2. Radius(Å) = 3.00 Alk. = 0.000 Ref: Shock07 4 4.000 1 3.000 4 -2.000 31 -2.000 2 161.281 146.105 132.836 121.168 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 161.281 146.105 132.837 121.168 110.813 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 161.284 146.107 132.839 121.170 110.815 101.536 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 161.289 146.111 132.843 121.174 110.818 101.540 93.147 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 161.297 146.119 132.849 121.180 110.825 101.546 93.154 85.492 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 161.310 146.130 132.860 121.191 110.835 101.556 93.165 85.504 78.444 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 161.330 146.147 132.876 121.206 110.850 101.572 93.181 85.522 78.464 71.887 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 161.359 146.172 132.898 121.228 110.871 101.594 93.204 85.547 78.492 71.921 65.715 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 161.398 146.206 132.930 121.258 110.901 101.624 93.236 85.582 78.531 71.966 65.773 59.819 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 161.450 146.251 132.971 121.298 110.941 101.664 93.278 85.627 78.582 72.027 65.848 59.921 54.080 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 161.518 146.310 133.025 121.349 110.992 101.716 93.333 85.686 78.648 72.104 65.943 60.050 54.272 48.334 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 161.605 146.385 133.095 121.416 111.057 101.783 93.402 85.761 78.731 72.200 66.063 60.207 54.501 48.723 42.142 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 161.672 146.442 133.148 121.467 111.107 101.834 93.456 85.819 78.795 72.274 66.152 60.324 54.667 48.990 42.760 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 161.767 146.525 133.223 121.539 111.179 101.906 93.531 85.899 78.884 72.376 66.276 60.484 54.890 49.334 43.426 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 161.861 146.606 133.298 121.610 111.249 101.977 93.605 85.978 78.971 72.476 66.395 60.636 55.097 49.642 43.966 29.764 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 161.954 146.686 133.372 121.681 111.318 102.047 93.678 86.056 79.056 72.572 66.510 60.779 55.289 49.921 44.428 33.596 29.967 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 162.046 146.765 133.445 121.750 111.386 102.116 93.749 86.132 79.139 72.666 66.620 60.916 55.470 50.176 44.833 34.761 32.183 29.100 25.165 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 162.137 146.843 133.516 121.819 111.454 102.184 93.819 86.206 79.221 72.757 66.727 61.047 55.639 50.410 45.193 35.475 33.228 30.778 27.999 24.741 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 162.227 146.921 133.587 121.886 111.520 102.251 93.888 86.279 79.300 72.846 66.830 61.172 55.798 50.625 45.515 36.005 33.924 31.739 29.396 26.825 23.951 20.731 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 162.316 146.997 133.658 121.953 111.586 102.317 93.956 86.351 79.378 72.933 66.930 61.292 55.948 50.824 45.805 36.434 34.455 32.416 30.291 28.043 25.630 23.014 20.176 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 162.405 147.073 133.727 122.019 111.650 102.382 94.023 86.422 79.454 73.017 67.026 61.406 56.090 51.009 46.065 36.799 34.890 32.946 30.951 28.884 26.722 24.438 22.014 19.441 16.736 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 162.492 147.148 133.795 122.084 111.714 102.446 94.089 86.491 79.529 73.100 67.120 61.516 56.224 51.179 46.301 37.119 35.262 33.385 31.478 29.527 27.518 25.434 23.261 20.989 18.617 16.157 13.634 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 162.578 147.222 133.863 122.149 111.777 102.509 94.154 86.559 79.602 73.181 67.211 61.622 56.351 51.338 46.513 37.406 35.589 33.762 31.919 30.050 28.144 26.191 24.181 22.104 19.959 17.746 15.478 13.170 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 162.664 147.295 133.930 122.212 111.839 102.571 94.218 86.626 79.674 73.260 67.300 61.724 56.472 51.486 46.706 37.667 35.882 34.095 32.301 30.492 28.661 26.800 24.902 22.961 20.972 18.935 16.855 14.739 12.604 10.463 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 162.748 147.367 133.997 122.275 111.901 102.633 94.281 86.692 79.745 73.337 67.386 61.822 56.587 51.625 46.881 37.906 36.148 34.394 32.639 30.877 29.102 27.310 25.494 23.650 21.774 19.865 17.924 15.956 13.968 11.973 9.983 99999.999 99999.999 99999.999 99999.999 99999.999 162.832 147.439 134.062 122.338 111.961 102.693 94.343 86.757 79.814 73.412 67.470 61.918 56.697 51.755 47.041 38.128 36.394 34.666 32.943 31.219 29.489 27.750 25.997 24.226 22.434 20.620 18.784 16.928 15.058 13.180 11.303 9.439 7.596 99999.999 99999.999 99999.999 162.915 147.510 134.127 122.399 112.022 102.753 94.404 86.821 79.882 73.486 67.552 62.010 56.802 51.878 47.189 38.336 36.621 34.917 33.220 31.527 29.834 28.138 26.434 24.720 22.993 21.253 19.498 17.729 15.951 14.167 12.384 10.609 8.850 7.117 99999.999 99999.999 162.997 147.581 134.191 122.460 112.081 102.812 94.464 86.884 79.949 73.559 67.632 62.099 56.904 51.995 47.327 38.531 36.834 35.150 33.476 31.809 30.146 28.485 26.821 25.153 23.479 21.796 20.105 18.406 16.701 14.993 13.286 11.587 9.900 8.233 6.593 4.986 163.079 147.650 134.255 122.520 112.140 102.871 94.524 86.946 80.015 73.630 67.710 62.187 57.003 52.108 47.458 38.716 37.034 35.367 33.713 32.069 30.432 28.800 27.170 25.539 23.907 22.272 20.632 18.989 17.344 15.697 14.054 12.417 10.792 9.184 7.597 6.038 163.855 148.312 134.859 123.091 112.693 103.421 95.081 87.522 80.622 74.281 68.417 62.964 57.866 53.076 48.555 40.174 38.586 37.024 35.486 33.970 32.474 30.997 29.538 28.096 26.669 25.256 23.858 22.472 21.100 19.739 18.391 17.055 15.731 14.420 13.122 11.838 164.570 148.921 135.411 123.611 113.196 103.916 95.580 88.033 81.153 74.842 69.017 63.612 58.573 53.851 49.409 41.231 39.693 38.183 36.700 35.244 33.811 32.402 31.014 29.648 28.301 26.973 25.664 24.371 23.096 21.836 20.591 19.362 18.147 16.946 15.759 14.586 165.238 149.486 135.923 124.091 113.658 104.370 96.033 88.493 81.628 75.338 69.541 64.172 59.175 54.502 50.116 42.074 40.567 39.090 37.642 36.221 34.827 33.458 32.112 30.789 29.488 28.208 26.948 25.706 24.483 23.278 22.089 20.917 19.761 18.619 17.493 16.380 165.868 150.016 136.400 124.537 114.086 104.789 96.449 88.913 82.058 75.784 70.009 64.666 59.701 55.066 50.721 42.778 41.293 39.840 38.416 37.020 35.652 34.310 32.993 31.699 30.428 29.179 27.951 26.743 25.554 24.384 23.231 22.095 20.976 19.873 18.785 17.712 166.467 150.516 136.848 124.956 114.486 105.179 96.836 89.302 82.453 76.190 70.431 65.109 60.169 55.563 51.251 43.383 41.916 40.480 39.074 37.697 36.349 35.026 33.729 32.457 31.208 29.981 28.776 27.592 26.427 25.281 24.154 23.044 21.951 20.875 19.814 18.768 167.040 150.991 137.272 125.350 114.862 105.544 97.197 89.663 82.818 76.564 70.817 65.512 60.591 56.008 51.723 43.915 42.461 41.039 39.647 38.285 36.951 35.644 34.363 33.107 31.874 30.665 29.477 28.310 27.163 26.036 24.927 23.837 22.763 21.706 20.665 19.640 167.592 151.446 137.676 125.723 115.217 105.889 97.536 90.001 83.159 76.911 71.174 65.881 60.976 56.412 52.148 44.389 42.946 41.535 40.154 38.804 37.482 36.187 34.919 33.675 32.456 31.259 30.085 28.932 27.799 26.686 25.592 24.516 23.457 22.415 21.390 20.379 99999.999 151.883 138.062 126.078 115.554 106.215 97.856 90.319 83.479 77.235 71.505 66.223 61.331 56.782 52.535 44.817 43.382 41.980 40.609 39.268 37.956 36.671 35.412 34.179 32.970 31.784 30.621 29.479 28.357 27.256 26.173 25.109 24.062 23.032 22.018 21.019 S4O6-2 S4O6(-2) P-T:All Charge =-2. Radius(Å) = 3.00 Alk. = 0.000 Ref: Shock07 4 4.250 1 2.250 4 1.750 6 -3.000 2 -17.489 -17.171 -17.215 -17.479 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -17.489 -17.171 -17.215 -17.479 -17.901 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -17.487 -17.170 -17.214 -17.478 -17.900 -18.446 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -17.484 -17.168 -17.212 -17.476 -17.898 -18.444 -19.098 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -17.480 -17.165 -17.209 -17.474 -17.895 -18.441 -19.094 -19.848 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -17.473 -17.159 -17.204 -17.469 -17.890 -18.435 -19.088 -19.840 -20.694 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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Radius(Å) = 3.00 Alk. = 0.000 Ref: Shock07 4 6.000 1 4.000 4 -3.500 31 -3.000 2 248.684 224.883 204.054 185.720 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 248.684 224.883 204.054 185.720 169.435 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 248.689 224.887 204.058 185.723 169.438 154.835 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 249.782 225.853 204.956 186.586 170.288 155.695 142.510 130.496 119.455 109.222 99.650 90.600 81.927 73.446 64.773 47.551 41.762 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 249.932 225.986 205.079 186.704 170.404 155.811 142.630 130.622 119.593 109.376 99.830 90.821 82.215 73.850 65.411 49.420 45.321 40.412 34.149 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 250.082 226.117 205.201 186.820 170.518 155.926 142.748 130.747 119.727 109.526 100.003 91.031 82.485 74.221 65.978 50.561 46.995 43.102 38.683 33.501 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 250.229 226.247 205.322 186.936 170.631 156.039 142.865 130.869 119.859 109.672 100.171 91.233 82.740 74.563 66.486 51.407 48.107 44.639 40.918 36.832 32.265 27.152 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 250.376 226.376 205.441 187.050 170.743 156.151 142.980 130.990 119.988 109.815 100.334 91.426 82.981 74.880 66.944 52.092 48.953 45.720 42.348 38.778 34.946 30.790 26.285 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 250.521 226.504 205.560 187.163 170.854 156.262 143.093 131.108 120.115 109.955 100.492 91.612 83.208 75.173 67.356 52.673 49.647 46.565 43.401 40.122 36.689 33.063 29.213 25.130 20.837 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 250.665 226.630 205.677 187.275 170.963 156.371 143.204 131.225 120.240 110.091 100.646 91.790 83.424 75.446 67.729 53.183 50.239 47.264 44.241 41.147 37.959 34.651 31.201 27.594 23.829 19.927 15.924 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 250.807 226.756 205.793 187.385 171.071 156.479 143.314 131.340 120.362 110.224 100.795 91.962 83.629 75.700 68.066 53.640 50.760 47.866 44.943 41.979 38.956 35.857 32.667 29.371 25.966 22.454 18.853 15.191 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 250.948 226.880 205.907 187.495 171.178 156.586 143.423 131.453 120.483 110.355 100.940 92.128 83.824 75.937 68.373 54.055 51.227 48.396 45.551 42.683 39.779 36.827 33.816 30.735 27.578 24.345 21.043 17.686 14.296 10.899 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 251.088 227.003 206.021 187.603 171.283 156.691 143.530 131.564 120.601 110.483 101.082 92.289 84.010 76.160 68.652 54.437 51.652 48.872 46.089 43.296 40.482 37.639 34.759 31.833 28.855 25.825 22.744 19.619 16.465 13.297 10.138 99999.999 99999.999 99999.999 99999.999 99999.999 251.227 227.125 206.134 187.710 171.388 156.795 143.636 131.674 120.717 110.609 101.221 92.444 84.188 76.370 68.909 54.792 52.043 49.306 46.574 43.840 41.098 38.339 35.558 32.749 29.906 27.027 24.112 21.167 18.197 15.215 12.235 9.273 6.346 99999.999 99999.999 99999.999 251.364 227.246 206.245 187.816 171.491 156.898 143.740 131.782 120.832 110.732 101.356 92.595 84.360 76.568 69.146 55.123 52.406 49.705 47.015 44.331 41.647 38.956 36.254 33.535 30.795 28.033 25.248 22.441 19.617 16.784 13.953 11.133 8.339 5.584 99999.999 99999.999 251.501 227.365 206.356 187.922 171.594 157.000 143.844 131.889 120.944 110.853 101.488 92.742 84.525 76.758 69.367 55.435 52.745 50.076 47.422 44.780 42.144 39.508 36.870 34.224 31.567 28.897 26.213 23.516 20.809 18.097 15.387 12.687 10.008 7.359 4.752 2.195 251.636 227.484 206.466 188.026 171.695 157.101 143.946 131.995 121.055 110.973 101.618 92.885 84.685 76.940 69.578 55.730 53.064 50.422 47.800 45.194 42.598 40.010 37.424 34.838 32.248 29.653 27.052 24.444 21.831 19.218 16.608 14.008 11.426 8.870 6.348 3.869 252.933 228.621 207.514 189.020 172.660 158.054 144.907 132.981 122.086 112.066 102.796 94.170 86.101 78.518 71.354 58.069 55.552 53.074 50.634 48.228 45.855 43.512 41.196 38.907 36.642 34.400 32.180 29.980 27.800 25.640 23.498 21.376 19.273 17.190 15.128 13.087 254.142 229.679 208.486 189.939 173.547 158.927 145.779 133.867 123.000 113.023 103.809 95.255 87.274 79.794 72.753 59.781 57.339 54.943 52.589 50.276 48.002 45.763 43.560 41.389 39.250 37.141 35.060 33.006 30.979 28.977 26.999 25.045 23.113 21.204 19.317 17.452 255.281 230.672 209.396 190.798 174.373 159.735 146.582 134.676 123.827 113.879 104.706 96.204 88.286 80.878 73.922 61.156 58.763 56.417 54.117 51.860 49.645 47.468 45.330 43.227 41.159 39.123 37.119 35.145 33.200 31.282 29.392 27.527 25.687 23.871 22.078 20.309 256.364 231.612 210.255 191.606 175.148 160.490 147.329 135.425 124.586 114.659 105.515 97.051 89.179 81.827 74.933 62.316 59.957 57.647 55.384 53.165 50.990 48.855 46.760 44.702 42.680 40.693 38.738 36.816 34.923 33.060 31.225 29.417 27.635 25.878 24.146 22.437 257.402 232.509 211.072 192.371 175.881 161.202 148.030 136.124 125.291 115.377 106.255 97.820 89.984 82.673 75.827 63.324 60.990 58.707 56.471 54.281 52.134 50.030 47.966 45.940 43.952 41.999 40.079 38.193 36.338 34.512 32.716 30.948 29.206 27.491 25.800 24.133 258.403 233.369 211.852 193.101 176.577 161.877 148.693 136.781 125.951 116.046 106.940 98.526 90.717 83.440 76.631 64.217 61.903 59.640 57.425 55.257 53.133 51.052 49.012 47.010 45.047 43.119 41.226 39.367 37.539 35.742 33.974 32.235 30.523 28.838 27.177 25.541 259.373 234.198 212.601 193.799 177.242 162.520 149.322 137.404 126.574 116.674 107.579 99.181 91.394 84.142 77.364 65.021 62.722 60.475 58.277 56.126 54.020 51.957 49.936 47.953 46.009 44.102 42.229 40.390 38.584 36.808 35.063 33.346 31.656 29.993 28.356 26.744 99999.999 235.003 213.323 194.470 177.879 163.135 149.923 137.997 127.164 117.268 108.180 99.794 92.023 84.792 78.038 65.752 63.467 61.233 59.048 56.911 54.819 52.771 50.764 48.797 46.869 44.977 43.121 41.298 39.508 37.750 36.021 34.322 32.650 31.005 29.385 27.791 S5O6-2 S5O6(-2) P-T:All Charge =-2. Radius(Å) = 3.00 Alk. = 0.000 Ref: Shock07 4 5.500 1 2.500 4 2.500 6 -4.000 2 -13.607 -13.250 -13.316 -13.644 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -13.607 -13.250 -13.316 -13.644 -14.161 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -13.606 -13.249 -13.315 -13.643 -14.160 -14.827 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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-18.115 -18.773 -19.443 -20.815 -21.094 -21.374 -21.656 -21.939 -22.224 -22.510 -22.797 -23.086 -23.377 -23.669 -23.962 -24.257 -24.554 -24.852 -25.153 -25.454 -25.758 -26.063 -26.370 -26.679 -12.753 -13.032 -13.220 -13.464 -13.782 -14.170 -14.615 -15.106 -15.631 -16.184 -16.759 -17.351 -17.958 -18.577 -19.206 -20.492 -20.753 -21.015 -21.279 -21.544 -21.810 -22.077 -22.345 -22.615 -22.886 -23.158 -23.431 -23.706 -23.983 -24.261 -24.540 -24.821 -25.104 -25.388 -25.674 -25.961 99999.999 -13.172 -13.357 -13.585 -13.883 -14.247 -14.667 -15.132 -15.630 -16.155 -16.701 -17.262 -17.835 -18.420 -19.013 -20.224 -20.470 -20.716 -20.964 -21.213 -21.463 -21.714 -21.966 -22.219 -22.474 -22.729 -22.986 -23.244 -23.504 -23.765 -24.027 -24.291 -24.556 -24.823 -25.091 -25.361 S5O6-2 S5O6(-2) P-T:All Charge =-2. Radius(Å) = 3.00 Alk. = 0.000 Ref: Shock07 4 8.000 1 5.000 4 -5.000 31 -4.000 2 366.640 332.543 302.782 276.640 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 366.640 332.543 302.782 276.640 253.461 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 366.645 332.547 302.787 276.644 253.465 232.718 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 366.655 332.556 302.795 276.652 253.473 232.726 213.981 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 366.672 332.571 302.809 276.665 253.486 232.739 213.995 196.905 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 366.699 332.595 302.831 276.687 253.507 232.761 214.018 196.929 181.204 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 366.739 332.630 302.864 276.719 253.539 232.793 214.052 196.966 181.245 166.627 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 366.796 332.681 302.911 276.764 253.584 232.839 214.100 197.019 181.304 166.696 152.936 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 366.875 332.751 302.977 276.827 253.647 232.902 214.166 197.090 181.384 166.790 153.054 139.895 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 366.981 332.844 303.064 276.911 253.730 232.987 214.255 197.186 181.491 166.914 153.208 140.105 127.247 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 367.118 332.965 303.177 277.020 253.837 233.096 214.369 197.309 181.628 167.074 153.405 140.369 127.642 114.630 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 367.294 333.121 303.321 277.159 253.975 233.236 214.515 197.465 181.801 167.274 153.651 140.693 128.113 115.439 101.100 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 367.430 333.241 303.433 277.267 254.081 233.344 214.627 197.585 181.934 167.426 153.835 140.933 128.453 115.990 102.418 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 367.623 333.411 303.592 277.419 254.232 233.496 214.785 197.754 182.120 167.639 154.092 141.262 128.910 116.698 103.812 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 367.815 333.580 303.749 277.570 254.380 233.646 214.941 197.920 182.302 167.846 154.338 141.573 129.334 117.330 104.928 72.943 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 368.005 333.748 303.904 277.719 254.527 233.794 215.094 198.083 182.480 168.047 154.575 141.870 129.730 117.901 105.876 81.651 73.535 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 368.192 333.913 304.058 277.866 254.672 233.940 215.245 198.243 182.654 168.242 154.804 142.152 130.100 118.423 106.705 84.263 78.534 71.676 62.969 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 368.378 334.077 304.210 278.012 254.815 234.085 215.394 198.400 182.824 168.433 155.025 142.422 130.448 118.902 107.440 85.835 80.863 75.431 69.272 62.073 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 368.563 334.239 304.361 278.156 254.957 234.227 215.540 198.555 182.991 168.618 155.240 142.680 130.775 119.343 108.098 86.989 82.391 77.559 72.376 66.690 60.351 53.288 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 368.746 334.400 304.510 278.299 255.096 234.367 215.685 198.706 183.155 168.800 155.447 142.928 131.084 119.751 108.689 87.916 83.545 79.043 74.348 69.382 64.056 58.293 52.064 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 368.927 334.559 304.657 278.440 255.235 234.506 215.827 198.856 183.315 168.977 155.649 143.165 131.376 120.130 109.221 88.698 84.483 80.193 75.790 71.229 66.458 61.423 56.087 50.442 44.524 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 369.106 334.717 304.803 278.579 255.371 234.643 215.967 199.003 183.473 169.150 155.844 143.394 131.653 120.481 109.703 89.381 85.280 81.139 76.932 72.630 68.199 63.605 58.819 53.821 48.616 43.230 37.720 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 369.284 334.873 304.948 278.718 255.507 234.778 216.106 199.148 183.628 169.320 156.035 143.614 131.916 120.809 110.139 89.989 85.978 81.948 77.883 73.761 69.559 65.255 60.827 56.258 51.541 46.684 41.712 36.665 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 369.461 335.029 305.092 278.854 255.641 234.912 216.242 199.291 183.780 169.486 156.220 143.826 132.167 121.115 110.536 90.541 86.601 82.659 78.701 74.712 70.676 66.576 62.396 58.122 53.747 49.270 44.702 40.064 35.386 30.704 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 369.636 335.182 305.234 278.990 255.773 235.044 216.377 199.431 183.930 169.648 156.401 144.031 132.406 121.402 110.898 91.046 87.166 83.295 79.422 75.537 71.626 67.677 63.677 59.617 55.489 51.290 47.024 42.702 38.342 33.968 29.608 99999.999 99999.999 99999.999 99999.999 99999.999 369.810 335.335 305.375 279.124 255.904 235.175 216.511 199.570 184.077 169.808 156.577 144.230 132.635 121.673 111.230 91.515 87.684 83.872 80.069 76.267 72.454 68.622 64.760 60.861 56.918 52.927 48.890 44.812 40.703 36.580 32.462 28.371 24.328 99999.999 99999.999 99999.999 369.982 335.486 305.514 279.257 256.034 235.304 216.642 199.707 184.222 169.965 156.749 144.423 132.855 121.929 111.537 91.952 88.164 84.402 80.657 76.923 73.191 69.452 65.699 61.925 58.124 54.294 50.434 46.546 42.638 38.718 34.801 30.903 27.041 23.232 99999.999 99999.999 370.153 335.636 305.653 279.389 256.162 235.432 216.772 199.842 184.365 170.118 156.918 144.611 133.067 122.173 111.824 92.362 88.611 84.892 81.198 77.521 73.855 70.192 66.527 62.854 59.167 55.464 51.744 48.008 44.259 40.504 36.754 33.018 29.312 25.648 22.040 18.502 370.323 335.784 305.790 279.520 256.290 235.559 216.901 199.975 184.506 170.270 157.083 144.794 133.273 122.408 112.097 92.749 89.032 85.350 81.699 78.071 74.461 70.862 67.270 63.679 60.085 56.486 52.879 49.264 45.645 42.026 38.413 34.815 31.241 27.704 24.213 20.781 371.951 337.210 307.104 280.767 257.501 236.759 218.112 201.221 185.810 171.658 158.583 146.434 135.087 124.437 114.392 95.801 92.284 88.825 85.420 82.065 78.757 75.493 72.270 69.085 65.936 62.820 59.736 56.682 53.658 50.661 47.692 44.751 41.838 38.953 36.098 33.273 373.475 338.540 308.326 281.923 258.618 237.859 219.213 202.341 186.968 172.873 159.873 147.819 136.588 126.074 116.190 98.016 94.601 91.251 87.962 84.731 81.556 78.434 75.361 72.336 69.356 66.420 63.524 60.668 57.850 55.068 52.322 49.610 46.930 44.283 41.668 39.084 374.915 339.793 309.473 283.005 259.660 238.879 220.229 203.366 188.017 173.961 161.015 149.029 137.879 127.463 117.690 99.790 96.439 93.156 89.938 86.783 83.686 80.646 77.660 74.725 71.840 69.002 66.209 63.460 60.752 58.084 55.455 52.863 50.306 47.785 45.297 42.841 376.288 340.981 310.559 284.026 260.639 239.835 221.174 204.315 188.981 174.952 162.045 150.109 139.021 128.676 118.986 101.283 97.977 94.741 91.572 88.467 85.424 82.439 79.510 76.635 73.812 71.038 68.311 65.630 62.992 60.396 57.841 55.325 52.846 50.403 47.995 45.621 377.608 342.117 311.592 284.994 261.567 240.736 222.063 205.202 189.877 175.866 162.987 151.090 140.049 129.759 120.132 102.578 99.305 96.104 92.971 89.904 86.899 83.954 81.067 78.235 75.455 72.726 70.046 67.413 64.824 62.279 59.775 57.311 54.886 52.497 50.144 47.826 378.883 343.209 312.581 285.919 262.449 241.592 222.904 206.038 190.717 176.718 163.860 151.991 140.986 130.739 121.162 103.724 100.478 97.303 94.198 91.160 88.185 85.270 82.414 79.614 76.868 74.173 71.527 68.929 66.377 63.869 61.403 58.977 56.591 54.242 51.929 49.652 380.122 344.265 313.532 286.805 263.293 242.409 223.704 206.830 191.509 177.519 164.675 152.828 141.851 131.638 122.100 104.756 101.530 98.377 95.294 92.278 89.326 86.435 83.604 80.829 78.108 75.439 72.820 70.250 67.725 65.245 62.808 60.412 58.055 55.736 53.454 51.207 99999.999 345.290 314.451 287.658 264.104 243.191 224.469 207.585 192.262 178.275 165.442 153.610 142.655 132.470 122.964 105.694 102.485 99.349 96.284 93.286 90.353 87.481 84.669 81.914 79.214 76.566 73.969 71.420 68.917 66.459 64.044 61.671 59.337 57.042 54.783 52.560 Sb(OH)4- Sb(OH)4(-) P-T:All Charge =-1. Radius(Å) = 2.00 Alk. = 0.000 Ref: Shock07 3 -1.000 1 1.000 2 1.000 24 12.083 11.479 11.017 10.660 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.083 11.479 11.017 10.660 10.386 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.082 11.478 11.016 10.660 10.385 10.177 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.081 11.477 11.015 10.659 10.384 10.176 10.022 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.079 11.475 11.013 10.657 10.383 10.174 10.021 9.914 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.075 11.472 11.010 10.654 10.380 10.171 10.018 9.911 9.847 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.070 11.467 11.006 10.650 10.375 10.167 10.013 9.907 9.842 9.818 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.063 11.460 10.999 10.643 10.369 10.161 10.007 9.900 9.836 9.811 9.829 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.053 11.450 10.990 10.635 10.361 10.153 9.999 9.892 9.826 9.801 9.817 9.881 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.039 11.438 10.978 10.623 10.349 10.141 9.988 9.880 9.814 9.787 9.801 9.861 9.987 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 12.021 11.421 10.962 10.608 10.335 10.127 9.973 9.865 9.798 9.770 9.781 9.836 9.951 10.169 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.998 11.399 10.942 10.588 10.316 10.108 9.954 9.846 9.778 9.748 9.755 9.805 9.908 10.095 10.510 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.981 11.383 10.926 10.573 10.301 10.093 9.939 9.831 9.762 9.731 9.736 9.782 9.877 10.046 10.380 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.955 11.359 10.903 10.552 10.280 10.073 9.919 9.809 9.740 9.707 9.709 9.750 9.835 9.984 10.253 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.930 11.335 10.881 10.530 10.259 10.052 9.898 9.789 9.718 9.683 9.683 9.719 9.796 9.929 10.156 12.009 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.905 11.312 10.859 10.509 10.238 10.032 9.878 9.768 9.697 9.660 9.658 9.689 9.760 9.878 10.075 10.937 11.520 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.880 11.288 10.837 10.487 10.218 10.011 9.857 9.747 9.675 9.638 9.633 9.661 9.725 9.832 10.006 10.626 10.917 11.350 11.984 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.855 11.265 10.814 10.466 10.197 9.991 9.837 9.727 9.654 9.616 9.609 9.633 9.692 9.790 9.944 10.448 10.646 10.908 11.261 11.731 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.831 11.242 10.792 10.445 10.177 9.971 9.817 9.707 9.633 9.594 9.585 9.607 9.660 9.750 9.888 10.321 10.474 10.664 10.903 11.207 11.585 12.037 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.806 11.219 10.771 10.424 10.156 9.951 9.797 9.687 9.613 9.572 9.562 9.581 9.630 9.712 9.838 10.222 10.348 10.499 10.681 10.902 11.170 11.490 11.860 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.781 11.196 10.749 10.403 10.136 9.932 9.778 9.667 9.593 9.551 9.539 9.555 9.600 9.677 9.791 10.140 10.248 10.374 10.522 10.696 10.902 11.143 11.422 11.736 12.080 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.757 11.173 10.727 10.383 10.116 9.912 9.758 9.647 9.572 9.530 9.516 9.531 9.572 9.643 9.749 10.069 10.164 10.274 10.399 10.544 10.711 10.903 11.123 11.371 11.645 11.940 12.250 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.733 11.150 10.706 10.362 10.096 9.892 9.739 9.628 9.552 9.509 9.494 9.507 9.545 9.611 9.709 10.006 10.092 10.189 10.298 10.422 10.563 10.723 10.904 11.106 11.330 11.574 11.833 12.103 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.709 11.127 10.684 10.341 10.076 9.873 9.720 9.608 9.533 9.489 9.473 9.483 9.519 9.581 9.672 9.950 10.028 10.115 10.212 10.322 10.444 10.581 10.735 10.905 11.093 11.297 11.516 11.747 11.987 12.231 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.685 11.105 10.663 10.321 10.057 9.854 9.701 9.589 9.513 9.468 9.451 9.460 9.493 9.552 9.637 9.898 9.970 10.049 10.137 10.235 10.344 10.465 10.598 10.745 10.906 11.081 11.268 11.468 11.676 11.891 12.109 99999.999 99999.999 99999.999 99999.999 99999.999 11.661 11.082 10.641 10.301 10.037 9.834 9.682 9.570 9.494 9.448 9.430 9.438 9.469 9.524 9.604 9.850 9.917 9.990 10.071 10.160 10.258 10.365 10.484 10.613 10.754 10.906 11.070 11.244 11.426 11.616 11.811 12.008 12.205 99999.999 99999.999 99999.999 11.637 11.060 10.620 10.280 10.017 9.815 9.663 9.551 9.475 9.429 9.410 9.415 9.445 9.497 9.573 9.806 9.868 9.936 10.011 10.092 10.182 10.279 10.386 10.501 10.627 10.762 10.906 11.060 11.222 11.390 11.564 11.742 11.921 12.101 99999.999 99999.999 11.613 11.038 10.599 10.260 9.998 9.796 9.644 9.532 9.456 9.409 9.389 9.394 9.421 9.471 9.543 9.764 9.822 9.886 9.955 10.031 10.113 10.203 10.300 10.404 10.517 10.639 10.768 10.906 11.050 11.202 11.358 11.519 11.682 11.846 12.010 12.173 11.590 11.015 10.578 10.240 9.978 9.777 9.625 9.514 9.437 9.390 9.369 9.372 9.398 9.445 9.515 9.725 9.779 9.839 9.904 9.975 10.051 10.134 10.223 10.319 10.422 10.532 10.650 10.774 10.905 11.041 11.183 11.329 11.478 11.629 11.780 11.932 11.359 10.797 10.371 10.043 9.788 9.592 9.443 9.333 9.255 9.205 9.179 9.173 9.187 9.218 9.266 9.409 9.445 9.483 9.525 9.568 9.615 9.664 9.716 9.770 9.828 9.888 9.950 10.015 10.083 10.153 10.226 10.301 10.378 10.457 10.537 10.619 11.135 10.586 10.171 9.852 9.605 9.415 9.270 9.162 9.085 9.033 9.004 8.994 9.001 9.023 9.059 9.169 9.197 9.226 9.257 9.290 9.325 9.361 9.400 9.440 9.481 9.524 9.569 9.615 9.663 9.712 9.763 9.815 9.869 9.923 9.979 10.036 10.919 10.381 9.977 9.667 9.427 9.243 9.103 8.998 8.922 8.871 8.841 8.828 8.832 8.848 8.877 8.968 8.990 9.015 9.040 9.067 9.096 9.126 9.157 9.189 9.222 9.257 9.293 9.330 9.368 9.407 9.448 9.489 9.531 9.574 9.618 9.663 10.708 10.180 9.787 9.486 9.254 9.076 8.941 8.839 8.766 8.716 8.686 8.672 8.673 8.687 8.712 8.790 8.810 8.830 8.853 8.876 8.901 8.926 8.953 8.981 9.009 9.039 9.070 9.101 9.134 9.167 9.201 9.236 9.272 9.309 9.346 9.384 10.501 9.984 9.601 9.310 9.085 8.914 8.783 8.686 8.615 8.567 8.538 8.524 8.524 8.536 8.558 8.628 8.646 8.665 8.684 8.705 8.727 8.750 8.774 8.799 8.824 8.851 8.878 8.906 8.935 8.965 8.995 9.026 9.058 9.090 9.123 9.157 10.297 9.792 9.419 9.136 8.920 8.754 8.629 8.536 8.469 8.423 8.395 8.382 8.382 8.393 8.413 8.478 8.494 8.512 8.530 8.549 8.570 8.591 8.613 8.635 8.659 8.683 8.708 8.734 8.760 8.787 8.815 8.843 8.872 8.902 8.932 8.963 10.097 9.602 9.240 8.966 8.758 8.599 8.479 8.390 8.326 8.283 8.257 8.245 8.246 8.256 8.276 8.337 8.353 8.369 8.387 8.405 8.424 8.444 8.464 8.485 8.507 8.530 8.554 8.578 8.602 8.628 8.653 8.680 8.707 8.735 8.763 8.791 99999.999 9.415 9.064 8.799 8.598 8.445 8.331 8.247 8.187 8.147 8.123 8.113 8.114 8.125 8.144 8.204 8.219 8.235 8.251 8.269 8.287 8.306 8.326 8.346 8.367 8.389 8.411 8.434 8.457 8.481 8.506 8.531 8.557 8.583 8.610 8.637 Sb2S4-2 Sb2S4(-2) P-T:All Charge =-2. Radius(Å) = 3.00 Alk. = 0.000 Ref: Shock07 4 2.000 1 2.000 24 4.000 6 -6.000 2 -47.845 -43.371 -39.721 -36.721 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -47.845 -43.371 -39.721 -36.721 -34.242 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -47.846 -43.372 -39.722 -36.722 -34.243 -32.188 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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-22.042 -22.070 -22.104 -22.144 -22.189 -49.341 -45.039 -41.329 -38.190 -35.536 -33.284 -31.366 -29.728 -28.326 -27.124 -26.094 -25.211 -24.458 -23.816 -23.274 -22.439 -22.307 -22.186 -22.075 -21.974 -21.883 -21.800 -21.727 -21.662 -21.606 -21.557 -21.516 -21.482 -21.456 -21.437 -21.424 -21.418 -21.418 -21.424 -21.436 -21.453 -49.715 -45.401 -41.662 -38.491 -35.803 -33.517 -31.567 -29.896 -28.460 -27.224 -26.159 -25.240 -24.450 -23.770 -23.189 -22.273 -22.124 -21.986 -21.858 -21.740 -21.631 -21.530 -21.439 -21.355 -21.279 -21.212 -21.151 -21.098 -21.052 -21.012 -20.979 -20.952 -20.931 -20.917 -20.907 -20.904 -50.104 -45.771 -42.001 -38.796 -36.074 -33.756 -31.773 -30.071 -28.605 -27.337 -26.240 -25.290 -24.467 -23.754 -23.138 -22.154 -21.991 -21.839 -21.697 -21.564 -21.440 -21.325 -21.218 -21.120 -21.029 -20.946 -20.870 -20.801 -20.739 -20.683 -20.634 -20.591 -20.554 -20.523 -20.497 -20.477 -50.506 -46.148 -42.345 -39.104 -36.349 -33.999 -31.986 -30.253 -28.758 -27.461 -26.336 -25.356 -24.503 -23.761 -23.116 -22.071 -21.896 -21.731 -21.577 -21.431 -21.295 -21.168 -21.048 -20.937 -20.834 -20.738 -20.649 -20.567 -20.492 -20.424 -20.361 -20.305 -20.255 -20.211 -20.172 -20.138 -50.920 -46.532 -42.693 -39.417 -36.628 -34.246 -32.203 -30.442 -28.918 -27.595 -26.442 -25.436 -24.557 -23.788 -23.115 -22.016 -21.831 -21.655 -21.490 -21.334 -21.187 -21.048 -20.918 -20.796 -20.682 -20.575 -20.475 -20.383 -20.297 -20.217 -20.144 -20.076 -20.015 -19.960 -19.909 -19.865 99999.999 -46.922 -43.046 -39.734 -36.912 -34.498 -32.425 -30.636 -29.086 -27.737 -26.559 -25.528 -24.624 -23.830 -23.133 -21.985 -21.790 -21.605 -21.430 -21.264 -21.108 -20.960 -20.820 -20.688 -20.565 -20.448 -20.339 -20.237 -20.141 -20.052 -19.969 -19.893 -19.822 -19.757 -19.697 -19.643 Sb2S4-2 Sb2S4(-2) P-T:All Charge =-2. Radius(Å) = 3.00 Alk. = 0.000 Ref: Shock07 5 6.000 1 2.000 24 -8.000 31 -6.000 2 4.000 4 560.550 509.897 466.036 427.733 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 560.550 509.897 466.036 427.733 393.953 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 560.556 509.902 466.041 427.738 393.958 363.883 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 560.567 509.912 466.051 427.747 393.967 363.892 336.875 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 560.586 509.930 466.067 427.763 393.982 363.907 336.891 312.416 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 560.616 509.957 466.093 427.788 394.007 363.932 336.916 312.443 290.086 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 560.661 509.998 466.131 427.825 394.043 363.968 336.954 312.483 290.130 269.529 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 560.726 510.057 466.186 427.878 394.095 364.021 337.008 312.540 290.192 269.600 250.428 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 560.815 510.138 466.263 427.951 394.167 364.093 337.082 312.618 290.277 269.698 250.546 232.480 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 560.935 510.246 466.364 428.049 394.263 364.189 337.180 312.722 290.390 269.826 250.701 232.684 215.377 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 561.091 510.388 466.497 428.176 394.388 364.314 337.309 312.857 290.537 269.991 250.899 232.942 215.754 198.711 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 561.291 510.569 466.667 428.339 394.548 364.474 337.473 313.029 290.723 270.200 251.147 233.259 216.204 199.480 181.518 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 561.446 510.710 466.799 428.466 394.671 364.597 337.599 313.161 290.865 270.359 251.334 233.495 216.530 200.001 182.805 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 561.668 510.910 466.987 428.646 394.847 364.773 337.778 313.348 291.066 270.583 251.595 233.820 216.969 200.669 184.132 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 561.889 511.110 467.173 428.824 395.022 364.947 337.955 313.532 291.263 270.800 251.846 234.129 217.377 201.265 185.178 145.309 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 562.108 511.308 467.358 429.002 395.195 365.119 338.130 313.714 291.456 271.013 252.090 234.424 217.760 201.806 186.060 154.401 144.844 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 562.326 511.504 467.542 429.178 395.366 365.289 338.302 313.893 291.646 271.221 252.327 234.707 218.120 202.300 186.830 157.119 150.043 141.850 131.895 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 562.542 511.700 467.725 429.352 395.536 365.458 338.473 314.070 291.833 271.425 252.557 234.979 218.459 202.756 187.513 158.729 152.447 145.724 138.301 129.900 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 562.758 511.894 467.907 429.525 395.705 365.625 338.642 314.244 292.017 271.624 252.780 235.240 218.781 203.178 188.126 159.899 154.006 147.906 141.480 134.584 127.088 118.954 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 562.972 512.088 468.087 429.697 395.872 365.791 338.809 314.416 292.199 271.820 252.998 235.492 219.087 203.571 188.679 160.832 155.174 149.415 143.492 137.326 130.833 123.951 116.667 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 563.185 512.280 468.266 429.868 396.038 365.955 338.975 314.586 292.377 272.012 253.210 235.736 219.378 203.938 189.181 161.615 156.118 150.577 144.953 139.200 133.267 127.105 120.683 114.002 107.108 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 563.397 512.471 468.444 430.038 396.203 366.118 339.139 314.754 292.553 272.200 253.417 235.971 219.656 204.281 189.638 162.297 156.916 151.527 146.104 140.615 135.027 129.307 123.427 117.373 111.153 104.800 98.370 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 563.608 512.661 468.621 430.206 396.366 366.279 339.301 314.920 292.727 272.385 253.620 236.199 219.921 204.604 190.057 162.904 157.612 152.337 147.057 141.752 136.397 130.969 125.446 119.814 114.067 108.217 102.291 96.327 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 563.818 512.849 468.797 430.374 396.528 366.439 339.462 315.085 292.898 272.567 253.818 236.420 220.176 204.908 190.441 163.453 158.233 153.046 147.875 142.705 137.517 132.295 127.021 121.683 116.272 110.791 105.251 99.672 94.086 88.526 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 564.027 513.037 468.972 430.540 396.690 366.598 339.621 315.247 293.067 272.747 254.012 236.635 220.421 205.195 190.795 163.956 158.795 153.679 148.594 143.528 138.467 133.397 128.305 123.180 118.015 112.807 107.559 102.284 97.000 91.728 86.496 99999.999 99999.999 99999.999 99999.999 99999.999 564.235 513.224 469.146 430.705 396.850 366.756 339.779 315.408 293.234 272.923 254.202 236.845 220.656 205.468 191.123 164.422 159.311 154.253 149.238 144.256 139.293 134.341 129.387 124.423 119.442 114.440 109.418 104.380 99.338 94.306 89.303 84.349 79.464 99999.999 99999.999 99999.999 564.442 513.410 469.318 430.870 397.009 366.912 339.935 315.567 293.399 273.097 254.389 237.049 220.885 205.729 191.431 164.857 159.788 154.780 149.823 144.908 140.026 135.167 130.322 125.484 120.646 115.804 110.956 106.106 101.259 96.424 91.614 86.844 82.130 77.488 99999.999 99999.999 564.648 513.595 469.490 431.033 397.166 367.067 340.090 315.725 293.562 273.268 254.573 237.249 221.106 205.979 191.720 165.266 160.234 155.268 150.360 145.502 140.686 135.903 131.146 126.409 121.684 116.969 112.261 107.560 102.870 98.197 93.549 88.937 84.373 79.869 75.438 71.091 564.853 513.779 469.661 431.195 397.323 367.221 340.244 315.881 293.723 273.437 254.753 237.444 221.321 206.221 191.997 165.652 160.652 155.723 150.858 146.048 141.288 136.569 131.884 127.229 122.597 117.984 113.389 108.810 104.249 99.709 95.196 90.718 86.284 81.903 77.585 73.341 566.854 515.572 471.324 432.770 398.840 368.705 341.718 317.367 295.244 275.019 256.421 239.228 223.254 208.342 194.359 168.722 163.914 159.198 154.570 150.025 145.558 141.166 136.843 132.586 128.391 124.256 120.177 116.153 112.180 108.258 104.384 100.558 96.780 93.049 89.365 85.729 568.778 517.290 472.913 434.270 400.279 370.104 343.097 318.744 296.638 276.448 257.904 240.783 224.902 210.105 196.262 170.999 166.283 161.668 157.147 152.718 148.375 144.115 139.934 135.828 131.795 127.830 123.932 120.097 116.323 112.608 108.950 105.347 101.797 98.298 94.850 91.452 570.640 518.947 474.441 435.708 401.653 371.435 344.401 320.038 297.937 277.765 259.255 242.182 226.363 211.644 197.892 172.865 168.206 163.650 159.194 154.831 150.559 146.374 142.272 138.249 134.302 130.428 126.625 122.889 119.218 115.609 112.061 108.570 105.136 101.756 98.429 95.153 572.453 520.553 475.917 437.094 402.974 372.710 345.646 321.266 299.160 278.997 260.507 243.466 227.690 213.024 199.338 174.473 169.852 165.336 160.922 156.604 152.378 148.241 144.190 140.220 136.328 132.512 128.767 125.093 121.485 117.942 114.460 111.039 107.676 104.368 101.114 97.912 574.227 522.117 477.350 438.436 404.251 373.938 346.840 322.439 300.323 280.161 261.681 244.661 228.915 214.287 200.647 175.900 171.306 166.819 162.435 158.148 153.955 149.852 145.836 141.903 138.049 134.272 130.568 126.935 123.371 119.872 116.436 113.061 109.745 106.485 103.281 100.129 575.967 523.646 478.747 439.741 405.488 375.127 347.992 323.566 301.436 281.268 262.793 245.785 230.059 215.459 201.853 177.192 172.619 168.153 163.791 159.527 155.358 151.280 147.290 143.383 139.557 135.808 132.134 128.531 124.998 121.530 118.127 114.785 111.503 108.278 105.108 101.992 577.681 525.144 480.111 441.012 406.692 376.280 349.108 324.655 302.507 282.330 263.852 246.850 231.137 216.556 202.975 178.380 173.822 169.372 165.027 160.780 156.630 152.571 148.600 144.713 140.907 137.180 133.528 129.947 126.437 122.993 119.613 116.296 113.038 109.839 106.695 103.604 99999.999 526.617 481.448 442.255 407.867 377.403 350.192 325.710 303.541 283.352 264.869 247.867 232.161 217.593 204.030 179.484 174.938 170.500 166.167 161.934 157.797 153.753 149.796 145.925 142.136 138.424 134.789 131.225 127.732 124.306 120.945 117.646 114.407 111.226 108.102 105.031 HSb2S4- HSb2S4(-) P-T:All Charge =-1. Radius(Å) = 2.00 Alk. = 0.000 Ref: Shock07 4 3.000 1 2.000 24 4.000 6 -6.000 2 -58.110 -52.871 -48.667 -45.258 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -58.110 -52.871 -48.667 -45.258 -42.477 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -58.111 -52.872 -48.668 -45.258 -42.477 -40.207 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -58.111 -52.873 -48.669 -45.259 -42.478 -40.208 -38.362 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -58.113 -52.875 -48.671 -45.261 -42.480 -40.209 -38.362 -36.877 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -58.115 -52.879 -48.675 -45.264 -42.482 -40.210 -38.363 -36.876 -35.707 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -58.118 -52.884 -48.680 -45.269 -42.486 -40.213 -38.363 -36.875 -35.703 -34.821 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -58.122 -52.891 -48.688 -45.276 -42.491 -40.216 -38.365 -36.874 -35.698 -34.811 -34.206 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -58.128 -52.901 -48.698 -45.285 -42.499 -40.221 -38.367 -36.872 -35.691 -34.797 -34.183 -33.867 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -58.137 -52.914 -48.712 -45.297 -42.508 -40.228 -38.369 -36.870 -35.683 -34.780 -34.153 -33.815 -33.817 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -58.148 -52.932 -48.730 -45.314 -42.522 -40.237 -38.373 -36.867 -35.672 -34.758 -34.115 -33.751 -33.708 -34.107 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -58.163 -52.955 -48.753 -45.335 -42.538 -40.248 -38.378 -36.864 -35.659 -34.732 -34.069 -33.673 -33.577 -33.872 -34.942 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -58.175 -52.973 -48.772 -45.351 -42.552 -40.257 -38.382 -36.862 -35.649 -34.712 -34.035 -33.617 -33.483 -33.710 -34.593 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -58.193 -52.999 -48.798 -45.374 -42.571 -40.271 -38.389 -36.860 -35.637 -34.686 -33.989 -33.541 -33.359 -33.500 -34.187 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -58.211 -53.026 -48.824 -45.398 -42.590 -40.284 -38.395 -36.859 -35.625 -34.662 -33.946 -33.471 -33.246 -33.312 -33.844 -35.851 99999.999 99999.999 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Radius(Å) = 2.00 Alk. = 0.000 Ref: Shock07 5 7.000 1 2.000 24 -8.000 31 -6.000 2 4.000 4 550.285 500.396 457.090 419.197 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 550.285 500.396 457.090 419.197 385.718 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 550.291 500.402 457.095 419.202 385.723 355.864 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 550.680 500.755 457.428 419.523 386.040 356.183 329.323 304.953 282.656 262.075 242.878 224.727 207.195 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 550.840 500.901 457.564 419.654 386.169 356.314 329.458 305.095 282.812 262.253 243.093 225.009 207.612 190.225 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 551.045 501.087 457.740 419.823 386.335 356.481 329.630 305.277 283.010 262.477 243.362 225.356 208.110 191.081 172.529 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 551.204 501.231 457.875 419.954 386.463 356.610 329.762 305.416 283.161 262.647 243.565 225.614 208.470 191.661 173.965 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 551.432 501.437 458.069 420.140 386.646 356.793 329.950 305.614 283.375 262.887 243.847 225.969 208.954 192.403 175.446 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 551.658 501.642 458.261 420.324 386.827 356.974 330.135 305.808 283.584 263.120 244.119 226.306 209.403 193.065 176.614 134.849 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 551.882 501.845 458.451 420.507 387.006 357.153 330.318 306.000 283.790 263.348 244.382 226.628 209.824 193.664 177.600 145.022 134.841 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 552.105 502.047 458.641 420.689 387.184 357.330 330.499 306.189 283.991 263.570 244.637 226.936 210.219 194.211 178.458 148.049 140.649 131.980 121.307 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 552.327 502.248 458.828 420.869 387.360 357.506 330.678 306.375 284.190 263.788 244.885 227.231 210.591 194.715 179.218 149.840 143.326 136.306 128.485 119.547 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 552.548 502.447 459.015 421.047 387.535 357.680 330.855 306.558 284.385 264.001 245.125 227.515 210.944 195.181 179.900 151.139 145.061 138.737 132.035 124.790 116.855 108.182 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 552.767 502.645 459.200 421.225 387.708 357.852 331.030 306.739 284.576 264.209 245.359 227.788 211.278 195.614 180.514 152.173 146.358 140.416 134.276 127.850 121.045 113.787 106.059 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 552.985 502.842 459.385 421.401 387.880 358.023 331.203 306.918 284.765 264.414 245.587 228.051 211.595 196.017 181.071 153.042 147.405 141.707 135.902 129.940 123.762 117.314 110.560 103.501 96.185 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 553.202 503.038 459.568 421.576 388.050 358.192 331.374 307.095 284.951 264.614 245.810 228.306 211.898 196.394 181.577 153.797 148.291 142.762 137.181 131.514 125.724 119.772 113.628 107.276 100.724 94.008 87.193 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 553.418 503.233 459.749 421.750 388.219 358.360 331.543 307.269 285.135 264.811 246.027 228.552 212.187 196.748 182.039 154.468 149.062 143.660 138.240 132.778 127.248 121.624 115.881 110.004 103.986 97.840 91.594 85.295 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 553.633 503.427 459.930 421.922 388.387 358.526 331.711 307.442 285.316 265.005 246.239 228.791 212.463 197.080 182.462 155.074 149.749 144.446 139.148 133.837 128.494 123.100 117.637 112.090 106.450 100.719 94.911 89.048 83.165 77.300 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 553.846 503.619 460.110 422.093 388.554 358.691 331.877 307.612 285.494 265.196 246.447 229.022 212.729 197.394 182.852 155.630 150.370 145.147 139.945 134.751 129.549 124.326 119.066 113.759 108.395 102.971 97.493 91.973 86.431 80.894 75.390 99999.999 99999.999 99999.999 99999.999 99999.999 554.059 503.810 460.288 422.264 388.719 358.854 332.042 307.781 285.670 265.383 246.650 229.248 212.984 197.692 183.212 156.144 150.940 145.782 140.658 135.557 130.466 125.375 120.270 115.143 109.986 104.794 99.569 94.317 89.049 83.782 78.539 73.340 68.210 99999.999 99999.999 99999.999 554.270 504.001 460.466 422.433 388.883 359.017 332.205 307.948 285.844 265.567 246.850 229.467 213.231 197.975 183.548 156.624 151.467 146.364 141.305 136.280 131.279 126.292 121.309 116.323 111.326 106.314 101.285 96.244 91.196 86.152 81.126 76.137 71.201 66.336 99999.999 99999.999 554.481 504.190 460.642 422.601 389.046 359.178 332.366 308.113 286.016 265.749 247.045 229.682 213.470 198.247 183.865 157.074 151.958 146.903 141.899 136.938 132.011 127.109 122.225 117.351 112.481 107.611 102.739 97.866 92.995 88.133 83.290 78.479 73.712 69.005 64.372 59.825 554.690 504.379 460.818 422.768 389.208 359.337 332.527 308.276 286.186 265.928 247.238 229.892 213.703 198.509 184.166 157.499 152.419 147.405 142.449 137.542 132.677 127.847 123.044 118.262 113.496 108.741 103.996 99.259 94.532 89.820 85.130 80.470 75.850 71.282 66.778 62.348 556.732 506.213 462.523 424.388 390.774 360.875 334.060 309.830 287.785 267.601 249.012 231.800 215.781 200.804 186.733 160.864 155.999 151.225 146.535 141.925 137.390 132.925 128.527 124.192 119.916 115.697 111.531 107.415 103.349 99.330 95.357 91.430 87.547 83.710 79.918 76.173 558.691 507.969 464.151 425.928 392.256 362.321 335.491 311.266 289.245 269.105 250.581 233.455 217.545 202.699 188.789 163.343 158.584 153.922 149.354 144.874 140.478 136.163 131.925 127.760 123.665 119.638 115.674 111.772 107.929 104.142 100.411 96.733 93.107 89.531 86.004 82.525 560.585 509.659 465.713 427.403 393.669 363.695 336.842 312.611 290.601 270.487 252.005 234.937 219.100 204.344 190.540 165.365 160.670 156.076 151.580 147.176 142.861 138.630 134.481 130.410 126.413 122.488 118.631 114.840 111.113 107.446 103.839 100.288 96.792 93.349 89.958 86.616 562.426 511.296 467.222 428.823 395.027 365.008 338.129 313.885 291.875 271.775 253.321 236.292 220.507 205.815 192.086 167.098 162.447 157.899 153.451 149.098 144.835 140.660 136.569 132.558 128.623 124.763 120.973 117.252 113.596 110.004 106.472 102.999 99.583 96.222 92.913 89.656 564.224 512.887 468.685 430.197 396.336 366.272 339.361 315.100 293.084 272.989 254.551 237.549 221.801 207.155 193.482 168.631 164.011 159.496 155.082 150.765 146.540 142.404 138.353 134.384 130.493 126.677 122.934 119.260 115.653 112.111 108.631 105.211 101.849 98.542 95.289 92.088 565.989 514.442 470.109 431.531 397.605 367.493 340.549 316.265 294.239 274.143 255.713 238.728 223.006 208.394 194.762 170.013 165.417 160.928 156.539 152.249 148.052 143.944 139.923 135.984 132.125 128.342 124.632 120.993 117.422 113.916 110.473 107.090 103.766 100.499 97.286 94.125 567.724 515.966 471.499 432.829 398.838 368.677 341.698 317.389 295.348 275.246 256.818 239.843 224.139 209.552 195.951 171.280 166.702 162.231 157.863 153.593 149.417 145.331 141.332 137.417 133.581 129.823 126.138 122.525 118.980 115.501 112.085 108.731 105.436 102.197 99.013 95.883 99999.999 517.462 472.861 434.097 400.039 369.829 342.812 318.477 296.418 276.306 257.876 240.906 225.213 210.643 197.064 172.454 167.890 163.434 159.080 154.826 150.666 146.597 142.616 138.718 134.901 131.162 127.497 123.903 120.378 116.920 113.526 110.192 106.919 103.702 100.541 97.432 H2Sb2S4,aq H2Sb2S4(0) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 4 4.000 1 -6.000 2 2.000 24 4.000 6 -63.299 -57.933 -53.677 -50.263 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -63.299 -57.933 -53.677 -50.263 -47.511 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -63.299 -57.933 -53.678 -50.263 -47.511 -45.294 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -63.299 -57.933 -53.678 -50.264 -47.511 -45.293 -43.521 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -63.299 -57.934 -53.679 -50.264 -47.511 -45.293 -43.520 -42.127 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -63.299 -57.935 -53.680 -50.265 -47.511 -45.293 -43.519 -42.124 -41.062 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -63.298 -57.936 -53.682 -50.267 -47.512 -45.292 -43.516 -42.119 -41.055 -40.298 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -63.297 -57.939 -53.684 -50.269 -47.513 -45.291 -43.513 -42.113 -41.045 -40.283 -39.826 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -63.296 -57.942 -53.688 -50.271 -47.514 -45.290 -43.509 -42.105 -41.031 -40.262 -39.793 -39.652 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -63.295 -57.946 -53.693 -50.275 -47.515 -45.288 -43.503 -42.094 -41.013 -40.234 -39.751 -39.585 -39.805 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -63.294 -57.952 -53.700 -50.280 -47.517 -45.286 -43.496 -42.080 -40.991 -40.200 -39.698 -39.502 -39.666 -40.354 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -63.293 -57.959 -53.708 -50.287 -47.520 -45.284 -43.487 -42.063 -40.963 -40.157 -39.633 -39.400 -39.502 -40.059 -41.584 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -63.293 -57.965 -53.715 -50.292 -47.523 -45.283 -43.481 -42.050 -40.942 -40.125 -39.584 -39.326 -39.384 -39.856 -41.122 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -63.293 -57.975 -53.725 -50.300 -47.527 -45.281 -43.472 -42.032 -40.913 -40.081 -39.519 -39.226 -39.227 -39.596 -40.607 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -63.294 -57.984 -53.735 -50.308 -47.531 -45.279 -43.464 -42.016 -40.886 -40.039 -39.457 -39.133 -39.083 -39.364 -40.184 -44.038 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -63.296 -57.994 -53.746 -50.316 -47.535 -45.279 -43.456 -42.000 -40.860 -40.000 -39.398 -39.046 -38.951 -39.155 -39.821 -41.465 -42.935 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -63.298 -58.004 -53.756 -50.324 -47.539 -45.278 -43.449 -41.985 -40.835 -39.962 -39.342 -38.964 -38.829 -38.967 -39.502 -40.667 -41.425 -42.571 -44.395 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -63.301 -58.014 -53.767 -50.333 -47.544 -45.278 -43.442 -41.970 -40.811 -39.926 -39.290 -38.887 -38.716 -38.795 -39.220 -40.164 -40.697 -41.405 -42.382 -43.756 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -63.304 -58.024 -53.778 -50.342 -47.549 -45.278 -43.436 -41.957 -40.788 -39.892 -39.240 -38.816 -38.612 -38.640 -38.970 -39.784 -40.202 -40.727 -41.397 -42.265 -43.396 -44.837 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -63.308 -58.035 -53.789 -50.351 -47.554 -45.278 -43.431 -41.944 -40.766 -39.859 -39.193 -38.748 -38.515 -38.498 -38.747 -39.473 -39.819 -40.241 -40.757 -41.394 -42.183 -43.159 -44.344 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -63.313 -58.047 -53.801 -50.360 -47.560 -45.279 -43.425 -41.932 -40.746 -39.828 -39.148 -38.685 -38.425 -38.369 -38.549 -39.207 -39.502 -39.856 -40.280 -40.786 -41.394 -42.122 -42.987 -44.000 -45.153 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -63.318 -58.058 -53.812 -50.369 -47.565 -45.280 -43.421 -41.920 -40.726 -39.798 -39.105 -38.625 -38.342 -38.252 -38.374 -38.974 -39.230 -39.535 -39.895 -40.318 -40.814 -41.394 -42.071 -42.852 -43.741 -44.729 -45.801 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -63.324 -58.070 -53.824 -50.379 -47.571 -45.281 -43.416 -41.909 -40.707 -39.769 -39.065 -38.569 -38.265 -38.144 -38.217 -38.765 -38.991 -39.258 -39.570 -39.934 -40.354 -40.839 -41.394 -42.027 -42.741 -43.535 -44.401 -45.326 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -63.331 -58.082 -53.836 -50.388 -47.577 -45.282 -43.413 -41.899 -40.689 -39.742 -39.026 -38.515 -38.193 -38.046 -38.079 -38.575 -38.776 -39.012 -39.288 -39.607 -39.972 -40.389 -40.861 -41.393 -41.987 -42.645 -43.363 -44.133 -44.946 -45.788 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -63.338 -58.094 -53.848 -50.398 -47.584 -45.284 -43.409 -41.889 -40.671 -39.715 -38.989 -38.465 -38.125 -37.956 -37.955 -38.400 -38.580 -38.792 -39.038 -39.321 -39.644 -40.009 -40.420 -40.880 -41.389 -41.950 -42.559 -43.214 -43.909 -44.633 -45.376 99999.999 99999.999 99999.999 99999.999 99999.999 -63.345 -58.107 -53.860 -50.408 -47.590 -45.286 -43.406 -41.880 -40.655 -39.690 -38.953 -38.417 -38.062 -37.874 -37.845 -38.239 -38.401 -38.591 -38.813 -39.067 -39.356 -39.681 -40.045 -40.449 -40.895 -41.383 -41.913 -42.481 -43.083 -43.714 -44.367 -45.031 -45.699 99999.999 99999.999 99999.999 -63.353 -58.119 -53.873 -50.418 -47.597 -45.289 -43.403 -41.871 -40.639 -39.666 -38.919 -38.372 -38.003 -37.797 -37.745 -38.089 -38.234 -38.407 -38.607 -38.837 -39.098 -39.391 -39.717 -40.078 -40.475 -40.908 -41.375 -41.876 -42.407 -42.965 -43.543 -44.136 -44.736 -45.335 99999.999 99999.999 -63.362 -58.133 -53.885 -50.428 -47.603 -45.291 -43.400 -41.862 -40.624 -39.643 -38.886 -38.328 -37.946 -37.725 -37.654 -37.949 -38.080 -38.236 -38.418 -38.627 -38.864 -39.130 -39.426 -39.752 -40.109 -40.498 -40.916 -41.364 -41.839 -42.338 -42.856 -43.390 -43.932 -44.478 -45.022 -45.557 -63.371 -58.146 -53.898 -50.439 -47.610 -45.294 -43.398 -41.854 -40.609 -39.620 -38.855 -38.286 -37.893 -37.657 -37.569 -37.816 -37.935 -38.076 -38.243 -38.434 -38.650 -38.893 -39.163 -39.460 -39.785 -40.137 -40.517 -40.922 -41.351 -41.802 -42.272 -42.756 -43.251 -43.751 -44.252 -44.748 -63.487 -58.293 -54.035 -50.551 -47.690 -45.334 -43.393 -41.797 -40.492 -39.436 -38.594 -37.939 -37.448 -37.101 -36.884 -36.798 -36.833 -36.884 -36.952 -37.035 -37.134 -37.249 -37.380 -37.525 -37.686 -37.861 -38.050 -38.253 -38.469 -38.697 -38.937 -39.188 -39.448 -39.718 -39.995 -40.279 -63.646 -58.462 -54.189 -50.678 -47.784 -45.392 -43.411 -41.772 -40.418 -39.308 -38.406 -37.685 -37.121 -36.695 -36.391 -36.100 -36.087 -36.088 -36.103 -36.132 -36.173 -36.227 -36.294 -36.372 -36.462 -36.564 -36.676 -36.799 -36.933 -37.076 -37.229 -37.391 -37.561 -37.740 -37.927 -38.120 -63.838 -58.652 -54.356 -50.817 -47.892 -45.466 -43.449 -41.771 -40.376 -39.220 -38.269 -37.494 -36.873 -36.385 -36.015 -35.575 -35.529 -35.497 -35.477 -35.469 -35.473 -35.488 -35.515 -35.551 -35.598 -35.655 -35.722 -35.798 -35.884 -35.978 -36.080 -36.191 -36.309 -36.435 -36.569 -36.709 -64.058 -58.858 -54.537 -50.968 -48.011 -45.553 -43.503 -41.790 -40.358 -39.163 -38.169 -37.350 -36.681 -36.142 -35.719 -35.163 -35.092 -35.035 -34.988 -34.954 -34.930 -34.917 -34.914 -34.922 -34.938 -34.964 -34.999 -35.043 -35.095 -35.156 -35.224 -35.300 -35.383 -35.473 -35.570 -35.674 -64.300 -59.079 -54.729 -51.129 -48.141 -45.652 -43.570 -41.825 -40.359 -39.130 -38.100 -37.242 -36.531 -35.950 -35.482 -34.831 -34.740 -34.662 -34.595 -34.539 -34.494 -34.459 -34.434 -34.419 -34.412 -34.415 -34.426 -34.445 -34.473 -34.508 -34.551 -34.601 -34.658 -34.722 -34.793 -34.870 -64.561 -59.313 -54.931 -51.300 -48.281 -45.761 -43.650 -41.874 -40.378 -39.117 -38.054 -37.162 -36.416 -35.798 -35.291 -34.559 -34.452 -34.357 -34.273 -34.200 -34.137 -34.084 -34.041 -34.007 -33.982 -33.966 -33.958 -33.958 -33.966 -33.982 -34.004 -34.034 -34.071 -34.115 -34.165 -34.221 -64.839 -59.557 -55.143 -51.480 -48.430 -45.880 -43.739 -41.935 -40.411 -39.120 -38.028 -37.106 -36.328 -35.677 -35.137 -34.335 -34.214 -34.104 -34.005 -33.917 -33.840 -33.772 -33.714 -33.665 -33.624 -33.593 -33.569 -33.553 -33.546 -33.545 -33.552 -33.566 -33.586 -33.613 -33.647 -33.687 99999.999 -59.811 -55.364 -51.668 -48.587 -46.008 -43.839 -42.007 -40.456 -39.139 -38.019 -37.069 -36.263 -35.583 -35.012 -34.149 -34.015 -33.893 -33.782 -33.681 -33.591 -33.510 -33.439 -33.377 -33.324 -33.279 -33.242 -33.213 -33.192 -33.178 -33.171 -33.172 -33.179 -33.193 -33.213 -33.239 H2Sb2S4,aq H2Sb2S4(0) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 5 8.000 1 -6.000 2 -8.000 31 2.000 24 4.000 4 545.095 495.335 452.080 414.191 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 545.096 495.335 452.080 414.191 380.684 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 545.102 495.341 452.085 414.197 380.690 350.777 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 545.114 495.352 452.096 414.207 380.700 350.788 323.843 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 545.135 495.371 452.114 414.224 380.717 350.805 323.861 299.380 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 545.169 495.402 452.143 414.252 380.744 350.833 323.890 299.410 276.976 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 545.219 495.448 452.186 414.294 380.786 350.874 323.933 299.456 277.026 256.278 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 545.291 495.513 452.248 414.353 380.844 350.933 323.994 299.521 277.098 256.360 236.962 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 545.389 495.603 452.333 414.435 380.925 351.015 324.078 299.610 277.195 256.472 237.100 218.717 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 545.521 495.724 452.446 414.545 381.033 351.123 324.190 299.729 277.325 256.620 237.280 218.956 201.208 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 545.694 495.881 452.595 414.688 381.173 351.264 324.335 299.882 277.493 256.811 237.510 219.258 201.654 183.978 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 545.915 496.083 452.785 414.871 381.353 351.445 324.521 300.078 277.706 257.052 237.798 219.630 202.185 184.895 165.887 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 546.086 496.239 452.932 415.012 381.492 351.584 324.664 300.229 277.869 257.235 238.015 219.905 202.570 185.514 167.436 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 546.331 496.462 453.142 415.214 381.690 351.783 324.867 300.442 278.098 257.492 238.317 220.284 203.086 186.307 169.026 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 546.574 496.684 453.350 415.414 381.886 351.979 325.067 300.651 278.324 257.743 238.609 220.645 203.566 187.013 170.275 126.662 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 546.816 496.904 453.556 415.613 382.081 352.173 325.265 300.858 278.545 257.987 238.891 220.989 204.015 187.652 171.326 137.812 127.072 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 547.056 497.122 453.762 415.809 382.273 352.365 325.461 301.062 278.762 258.226 239.164 221.318 204.436 188.235 172.241 141.116 133.424 124.337 113.065 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 547.294 497.339 453.965 416.005 382.464 352.555 325.654 301.262 278.976 258.460 239.430 221.634 204.834 188.772 173.051 143.062 136.343 129.060 120.893 111.506 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 547.532 497.555 454.167 416.199 382.653 352.743 325.845 301.460 279.186 258.688 239.687 221.937 205.210 189.269 173.776 144.470 138.227 131.705 124.761 117.218 108.918 99.816 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 547.767 497.769 454.368 416.391 382.841 352.930 326.034 301.656 279.392 258.912 239.938 222.229 205.567 189.731 174.431 145.588 139.632 133.528 127.198 120.549 113.478 105.908 97.827 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 548.002 497.982 454.568 416.582 383.027 353.115 326.221 301.849 279.596 259.132 240.183 222.511 205.906 190.161 175.024 146.526 140.764 134.925 128.962 122.818 116.431 109.743 102.716 95.353 87.710 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 548.235 498.194 454.766 416.771 383.212 353.298 326.406 302.039 279.796 259.348 240.421 222.784 206.230 190.564 175.563 147.339 141.719 136.066 130.346 124.524 118.560 112.412 106.048 99.451 92.632 85.632 78.520 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 548.467 498.404 454.963 416.960 383.395 353.479 326.589 302.227 279.994 259.560 240.654 223.047 206.539 190.941 176.056 148.061 142.550 137.035 131.491 125.892 120.211 114.420 108.492 102.411 96.171 89.786 83.289 76.729 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 548.697 498.613 455.159 417.147 383.577 353.659 326.770 302.414 280.188 259.768 240.882 223.303 206.834 191.296 176.507 148.713 143.290 137.881 132.470 127.036 121.559 116.018 110.394 104.672 98.843 92.909 86.884 80.795 74.679 68.579 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 548.927 498.821 455.353 417.332 383.757 353.838 326.950 302.598 280.381 259.973 241.105 223.551 207.118 191.632 176.923 149.310 143.958 138.636 133.329 128.021 122.698 117.343 111.941 106.479 100.949 95.349 89.682 83.964 78.217 72.470 66.754 99999.999 99999.999 99999.999 99999.999 99999.999 549.155 499.028 455.547 417.517 383.937 354.015 327.128 302.780 280.570 260.174 241.323 223.793 207.392 191.950 177.308 149.862 144.570 139.319 134.096 128.890 123.687 118.475 113.241 107.976 102.671 97.322 91.930 86.503 81.052 75.598 70.163 64.771 59.448 99999.999 99999.999 99999.999 549.382 499.234 455.739 417.700 384.115 354.190 327.304 302.960 280.758 260.373 241.537 224.028 207.656 192.254 177.668 150.377 145.136 139.944 134.792 129.668 124.563 119.464 114.363 109.251 104.120 98.966 93.788 88.589 83.377 78.163 72.965 67.799 62.686 57.645 99999.999 99999.999 549.608 499.438 455.930 417.882 384.291 354.365 327.479 303.138 280.943 260.568 241.747 224.258 207.912 192.545 178.006 150.859 145.663 140.523 135.430 130.376 125.350 120.344 115.350 110.360 105.367 100.368 95.359 90.343 85.323 80.308 75.307 70.334 65.405 60.535 55.739 51.032 549.832 499.642 456.120 418.064 384.467 354.537 327.652 303.314 281.125 260.761 241.954 224.483 208.161 192.826 178.329 151.315 146.157 141.062 136.020 131.025 126.067 121.138 116.232 111.342 106.462 101.587 96.716 91.848 86.985 82.132 77.297 72.489 67.719 63.000 58.344 53.763 552.021 501.621 457.965 419.818 386.162 356.202 329.310 304.992 282.850 262.561 243.860 226.530 210.389 195.282 181.076 154.917 149.991 145.153 140.399 135.723 131.120 126.587 122.119 117.711 113.362 109.067 104.823 100.629 96.482 92.380 88.324 84.311 80.342 76.416 72.536 68.700 554.119 503.514 459.725 421.485 387.767 357.767 330.857 306.543 284.424 264.181 245.547 228.307 212.279 197.312 183.276 157.568 152.754 148.037 143.413 138.876 134.424 130.051 125.753 121.529 117.374 113.285 109.259 105.294 101.387 97.537 93.741 89.998 86.305 82.662 79.067 75.520 556.144 505.335 461.413 423.081 389.297 359.253 332.318 307.996 285.887 265.670 247.080 229.899 213.948 199.075 185.151 159.729 154.984 150.339 145.792 141.336 136.969 132.686 128.484 124.360 120.309 116.330 112.419 108.573 104.790 101.068 97.405 93.797 90.245 86.745 83.296 79.897 558.110 507.096 463.043 424.617 390.766 360.674 333.710 309.372 287.263 267.059 248.496 231.357 215.459 200.652 186.808 161.583 156.884 152.288 147.792 143.390 139.079 134.855 130.714 126.653 122.669 118.759 114.919 111.147 107.441 103.798 100.216 96.692 93.224 89.811 86.451 83.142 560.030 508.809 464.623 426.103 392.183 362.042 335.043 310.685 288.568 268.368 249.821 232.709 216.850 202.091 188.304 163.223 158.557 153.996 149.536 145.172 140.901 136.718 132.620 128.603 124.665 120.802 117.012 113.291 109.637 106.047 102.519 99.051 95.641 92.286 88.986 85.737 561.912 510.481 466.160 427.545 393.556 363.364 336.328 311.946 289.816 269.613 251.074 233.979 218.146 203.422 189.678 164.704 160.063 155.528 151.095 146.759 142.516 138.364 134.297 130.313 126.409 122.580 118.825 115.141 111.524 107.972 104.484 101.056 97.686 94.373 91.115 87.908 563.761 512.119 467.661 428.950 394.890 364.646 337.571 313.162 291.014 270.804 252.266 235.181 219.366 204.666 190.954 166.061 161.439 156.924 152.511 148.197 143.977 139.847 135.804 131.844 127.965 124.162 120.434 116.777 113.188 109.665 106.205 102.807 99.467 96.185 92.957 89.782 99999.999 513.728 469.130 430.321 396.191 365.893 338.778 314.339 292.171 271.950 253.408 236.326 220.522 205.840 192.151 167.320 162.712 158.212 153.815 149.517 145.314 141.202 137.178 133.237 129.377 125.594 121.886 118.249 114.681 111.180 107.743 104.367 101.050 97.791 94.586 91.435 SnO,aq SnO(0) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 2.000 Ref: Shock07 3 -2.000 1 1.000 42 1.000 2 7.801 7.079 6.519 6.077 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.801 7.079 6.519 6.077 5.723 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.801 7.079 6.519 6.077 5.723 5.436 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.801 7.080 6.520 6.078 5.724 5.436 5.199 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.801 7.080 6.520 6.078 5.724 5.437 5.200 5.001 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.802 7.080 6.521 6.079 5.725 5.438 5.201 5.002 4.832 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.802 7.081 6.522 6.080 5.726 5.439 5.202 5.004 4.833 4.683 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.803 7.083 6.523 6.081 5.727 5.440 5.204 5.006 4.836 4.686 4.546 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.805 7.084 6.525 6.083 5.729 5.443 5.206 5.009 4.839 4.690 4.551 4.413 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.807 7.086 6.527 6.086 5.732 5.446 5.210 5.012 4.844 4.696 4.558 4.423 4.282 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.809 7.089 6.530 6.089 5.736 5.449 5.214 5.017 4.850 4.703 4.568 4.436 4.299 4.155 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.812 7.093 6.534 6.093 5.740 5.454 5.219 5.023 4.857 4.711 4.579 4.451 4.321 4.180 4.044 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.814 7.096 6.537 6.096 5.743 5.458 5.223 5.028 4.862 4.718 4.587 4.463 4.337 4.201 4.038 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.816 7.099 6.541 6.100 5.748 5.463 5.229 5.035 4.870 4.727 4.599 4.479 4.359 4.232 4.066 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.819 7.103 6.545 6.105 5.753 5.468 5.235 5.041 4.877 4.736 4.610 4.494 4.381 4.262 4.107 5.408 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.822 7.106 6.549 6.109 5.757 5.473 5.240 5.047 4.884 4.744 4.621 4.508 4.401 4.291 4.150 4.671 5.010 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.824 7.109 6.553 6.113 5.761 5.477 5.245 5.053 4.891 4.753 4.631 4.522 4.419 4.318 4.193 4.495 4.631 4.848 5.126 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.826 7.113 6.556 6.116 5.765 5.482 5.250 5.058 4.898 4.760 4.641 4.535 4.437 4.343 4.232 4.422 4.492 4.601 4.757 4.946 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.828 7.116 6.559 6.120 5.769 5.486 5.255 5.064 4.904 4.768 4.650 4.547 4.453 4.366 4.269 4.387 4.427 4.489 4.579 4.697 4.835 4.969 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.830 7.118 6.563 6.124 5.773 5.490 5.259 5.069 4.910 4.775 4.659 4.558 4.468 4.386 4.301 4.369 4.393 4.431 4.486 4.561 4.654 4.761 4.866 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.832 7.121 6.566 6.127 5.777 5.494 5.264 5.074 4.916 4.782 4.668 4.568 4.482 4.405 4.330 4.360 4.375 4.399 4.434 4.483 4.547 4.623 4.708 4.794 4.871 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.834 7.124 6.569 6.130 5.780 5.498 5.268 5.079 4.922 4.789 4.676 4.578 4.495 4.422 4.355 4.357 4.366 4.381 4.404 4.437 4.481 4.535 4.599 4.669 4.741 4.810 4.870 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.835 7.126 6.572 6.134 5.784 5.502 5.272 5.084 4.927 4.795 4.683 4.588 4.506 4.437 4.377 4.358 4.362 4.372 4.387 4.410 4.440 4.480 4.527 4.581 4.641 4.703 4.764 4.821 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.837 7.129 6.575 6.137 5.787 5.505 5.276 5.089 4.933 4.802 4.691 4.597 4.517 4.451 4.395 4.362 4.363 4.368 4.378 4.394 4.415 4.444 4.479 4.521 4.568 4.620 4.675 4.730 4.784 4.836 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.838 7.131 6.577 6.140 5.790 5.509 5.280 5.093 4.938 4.808 4.698 4.605 4.527 4.463 4.410 4.367 4.365 4.368 4.374 4.385 4.400 4.421 4.447 4.479 4.517 4.559 4.605 4.654 4.705 4.756 4.808 99999.999 99999.999 99999.999 99999.999 99999.999 7.839 7.133 6.580 6.142 5.793 5.512 5.284 5.097 4.943 4.814 4.705 4.613 4.536 4.473 4.423 4.373 4.370 4.370 4.373 4.380 4.392 4.407 4.427 4.451 4.481 4.515 4.553 4.595 4.640 4.687 4.736 4.786 4.838 99999.999 99999.999 99999.999 7.841 7.135 6.582 6.145 5.796 5.516 5.288 5.102 4.948 4.819 4.711 4.621 4.545 4.483 4.434 4.380 4.376 4.374 4.375 4.380 4.388 4.399 4.414 4.433 4.456 4.484 4.515 4.550 4.589 4.630 4.674 4.721 4.770 4.822 99999.999 99999.999 7.842 7.137 6.585 6.148 5.799 5.519 5.292 5.106 4.952 4.825 4.718 4.628 4.553 4.492 4.444 4.387 4.382 4.379 4.379 4.382 4.387 4.395 4.407 4.421 4.440 4.462 4.487 4.517 4.549 4.585 4.624 4.666 4.711 4.759 4.809 4.863 7.843 7.139 6.587 6.151 5.802 5.522 5.295 5.110 4.957 4.830 4.724 4.635 4.561 4.501 4.453 4.395 4.389 4.386 4.384 4.385 4.389 4.395 4.403 4.415 4.429 4.447 4.468 4.492 4.520 4.551 4.584 4.621 4.661 4.704 4.750 4.800 7.847 7.154 6.606 6.172 5.826 5.548 5.325 5.144 4.996 4.875 4.776 4.694 4.628 4.574 4.532 4.477 4.471 4.465 4.460 4.457 4.455 4.454 4.453 4.454 4.456 4.459 4.463 4.467 4.473 4.480 4.489 4.498 4.509 4.521 4.534 4.549 7.843 7.161 6.618 6.187 5.843 5.568 5.347 5.169 5.025 4.909 4.816 4.740 4.680 4.632 4.596 4.551 4.546 4.541 4.538 4.536 4.534 4.534 4.534 4.534 4.536 4.538 4.540 4.543 4.547 4.551 4.555 4.560 4.566 4.571 4.577 4.584 7.834 7.163 6.625 6.197 5.855 5.582 5.363 5.188 5.048 4.936 4.847 4.776 4.721 4.679 4.648 4.613 4.609 4.607 4.605 4.605 4.605 4.606 4.608 4.610 4.613 4.616 4.620 4.624 4.628 4.633 4.638 4.644 4.649 4.655 4.661 4.667 7.820 7.161 6.628 6.203 5.863 5.592 5.376 5.203 5.065 4.956 4.871 4.804 4.754 4.716 4.690 4.664 4.662 4.662 4.662 4.663 4.665 4.668 4.671 4.675 4.680 4.685 4.690 4.696 4.702 4.709 4.715 4.722 4.729 4.736 4.744 4.751 7.803 7.156 6.628 6.206 5.868 5.599 5.384 5.213 5.078 4.972 4.889 4.827 4.780 4.746 4.724 4.706 4.706 4.708 4.709 4.712 4.716 4.720 4.725 4.731 4.737 4.744 4.751 4.759 4.766 4.774 4.783 4.791 4.800 4.809 4.818 4.827 7.782 7.148 6.625 6.206 5.871 5.603 5.390 5.221 5.088 4.984 4.904 4.844 4.801 4.771 4.752 4.742 4.743 4.746 4.749 4.754 4.759 4.765 4.771 4.778 4.786 4.794 4.803 4.812 4.821 4.831 4.841 4.851 4.861 4.872 4.882 4.893 7.760 7.138 6.620 6.204 5.871 5.606 5.394 5.227 5.095 4.993 4.916 4.858 4.818 4.791 4.775 4.772 4.775 4.778 4.783 4.789 4.795 4.803 4.810 4.819 4.828 4.837 4.847 4.858 4.869 4.880 4.891 4.903 4.914 4.926 4.938 4.950 99999.999 7.126 6.613 6.200 5.870 5.606 5.396 5.230 5.101 5.000 4.925 4.870 4.831 4.807 4.794 4.797 4.801 4.806 4.812 4.819 4.826 4.835 4.844 4.853 4.864 4.874 4.885 4.897 4.909 4.921 4.934 4.947 4.960 4.973 4.986 4.999 SnOH+ SnOH(+1) P-T:All Charge = 1. Radius(Å) = 2.31 Alk. = 1.000 Ref: Shock07 3 -1.000 1 1.000 42 1.000 2 3.869 3.414 3.051 2.758 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.869 3.414 3.051 2.758 2.520 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.869 3.414 3.051 2.758 2.520 2.322 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.870 3.415 3.051 2.759 2.520 2.322 2.156 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.870 3.415 3.052 2.759 2.520 2.323 2.156 2.014 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.870 3.416 3.053 2.760 2.521 2.323 2.157 2.015 1.890 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.871 3.417 3.054 2.761 2.522 2.325 2.158 2.016 1.891 1.778 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.872 3.418 3.055 2.762 2.524 2.326 2.160 2.018 1.893 1.781 1.674 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.874 3.420 3.057 2.765 2.526 2.328 2.163 2.020 1.896 1.784 1.679 1.573 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.876 3.422 3.060 2.767 2.529 2.331 2.166 2.024 1.900 1.789 1.684 1.581 1.474 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.879 3.426 3.063 2.771 2.532 2.335 2.170 2.028 1.905 1.795 1.691 1.590 1.486 1.382 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.882 3.430 3.067 2.775 2.537 2.340 2.175 2.034 1.911 1.802 1.700 1.602 1.501 1.397 1.317 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.884 3.433 3.071 2.778 2.540 2.343 2.178 2.038 1.916 1.807 1.707 1.610 1.513 1.411 1.300 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.888 3.437 3.075 2.783 2.545 2.348 2.184 2.044 1.922 1.815 1.716 1.622 1.529 1.432 1.312 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.891 3.441 3.079 2.788 2.550 2.353 2.189 2.049 1.929 1.822 1.725 1.634 1.545 1.454 1.338 2.605 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.894 3.445 3.084 2.792 2.554 2.358 2.194 2.055 1.935 1.829 1.733 1.645 1.560 1.474 1.368 1.870 2.211 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.897 3.449 3.088 2.796 2.558 2.362 2.199 2.060 1.940 1.836 1.742 1.655 1.574 1.494 1.398 1.690 1.829 2.052 2.348 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.900 3.452 3.092 2.800 2.563 2.367 2.203 2.065 1.946 1.842 1.749 1.665 1.587 1.512 1.427 1.612 1.686 1.798 1.960 2.164 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.902 3.456 3.096 2.804 2.567 2.371 2.208 2.070 1.952 1.848 1.757 1.674 1.599 1.529 1.453 1.571 1.615 1.680 1.774 1.899 2.049 2.203 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.905 3.459 3.099 2.808 2.571 2.375 2.212 2.075 1.957 1.854 1.764 1.683 1.611 1.545 1.477 1.547 1.574 1.615 1.674 1.753 1.853 1.969 2.091 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.907 3.463 3.103 2.812 2.575 2.379 2.217 2.079 1.962 1.860 1.771 1.691 1.621 1.558 1.498 1.533 1.550 1.577 1.615 1.668 1.735 1.818 1.911 2.010 2.105 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.909 3.466 3.106 2.815 2.578 2.383 2.221 2.084 1.967 1.866 1.777 1.699 1.631 1.571 1.516 1.525 1.535 1.553 1.579 1.615 1.661 1.720 1.789 1.867 1.949 2.031 2.108 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.912 3.469 3.110 2.819 2.582 2.387 2.225 2.088 1.972 1.871 1.783 1.706 1.639 1.582 1.532 1.521 1.526 1.538 1.555 1.580 1.613 1.655 1.707 1.766 1.832 1.902 1.973 2.043 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.914 3.472 3.113 2.822 2.585 2.391 2.229 2.092 1.976 1.876 1.789 1.713 1.648 1.592 1.545 1.519 1.521 1.528 1.540 1.557 1.581 1.612 1.650 1.695 1.747 1.804 1.865 1.928 1.991 2.054 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.916 3.475 3.116 2.826 2.589 2.394 2.232 2.097 1.981 1.881 1.795 1.720 1.655 1.601 1.556 1.519 1.519 1.523 1.530 1.542 1.559 1.582 1.610 1.645 1.685 1.731 1.781 1.835 1.892 1.950 2.008 99999.999 99999.999 99999.999 99999.999 99999.999 3.917 3.477 3.119 2.829 2.592 2.398 2.236 2.101 1.985 1.886 1.800 1.726 1.662 1.608 1.565 1.521 1.519 1.520 1.524 1.532 1.544 1.561 1.582 1.608 1.640 1.676 1.717 1.763 1.811 1.862 1.916 1.971 2.028 99999.999 99999.999 99999.999 3.919 3.480 3.122 2.832 2.596 2.401 2.240 2.104 1.990 1.891 1.806 1.732 1.669 1.615 1.573 1.523 1.520 1.519 1.521 1.526 1.534 1.546 1.562 1.583 1.607 1.636 1.669 1.706 1.747 1.791 1.838 1.888 1.940 1.994 99999.999 99999.999 3.921 3.483 3.125 2.835 2.599 2.404 2.243 2.108 1.994 1.896 1.811 1.738 1.675 1.622 1.579 1.527 1.522 1.520 1.520 1.523 1.528 1.537 1.549 1.564 1.583 1.606 1.632 1.663 1.697 1.735 1.775 1.819 1.865 1.914 1.965 2.019 3.922 3.485 3.128 2.838 2.602 2.408 2.247 2.112 1.998 1.900 1.816 1.743 1.681 1.628 1.585 1.531 1.525 1.522 1.520 1.521 1.524 1.530 1.539 1.551 1.565 1.583 1.605 1.630 1.658 1.689 1.724 1.762 1.802 1.845 1.891 1.940 3.932 3.505 3.152 2.863 2.628 2.435 2.276 2.143 2.032 1.939 1.859 1.790 1.732 1.682 1.641 1.581 1.572 1.565 1.558 1.552 1.547 1.544 1.541 1.539 1.538 1.538 1.539 1.541 1.544 1.548 1.553 1.560 1.568 1.576 1.587 1.598 3.935 3.518 3.169 2.882 2.648 2.456 2.298 2.168 2.059 1.968 1.892 1.827 1.772 1.726 1.688 1.631 1.623 1.615 1.608 1.602 1.596 1.591 1.587 1.583 1.580 1.578 1.575 1.574 1.572 1.572 1.571 1.571 1.572 1.573 1.574 1.576 3.932 3.526 3.181 2.896 2.664 2.473 2.316 2.187 2.080 1.991 1.917 1.856 1.804 1.762 1.726 1.675 1.667 1.660 1.654 1.648 1.643 1.639 1.635 1.632 1.629 1.626 1.624 1.622 1.621 1.619 1.618 1.617 1.617 1.616 1.616 1.616 3.925 3.530 3.189 2.907 2.675 2.485 2.330 2.201 2.096 2.009 1.938 1.879 1.830 1.790 1.758 1.712 1.705 1.699 1.694 1.689 1.685 1.681 1.678 1.676 1.674 1.672 1.670 1.669 1.668 1.667 1.667 1.667 1.666 1.666 1.666 1.666 3.914 3.531 3.194 2.914 2.684 2.495 2.340 2.213 2.109 2.024 1.954 1.897 1.851 1.814 1.784 1.743 1.737 1.732 1.728 1.724 1.721 1.718 1.716 1.714 1.713 1.712 1.711 1.711 1.711 1.711 1.712 1.712 1.713 1.713 1.714 1.715 3.901 3.529 3.196 2.919 2.690 2.502 2.348 2.222 2.119 2.035 1.967 1.912 1.868 1.833 1.805 1.769 1.764 1.760 1.756 1.753 1.751 1.749 1.748 1.747 1.747 1.747 1.747 1.748 1.749 1.750 1.751 1.752 1.754 1.755 1.757 1.759 3.885 3.525 3.197 2.921 2.694 2.507 2.354 2.229 2.127 2.044 1.978 1.924 1.882 1.848 1.823 1.791 1.787 1.783 1.781 1.779 1.777 1.776 1.776 1.776 1.776 1.777 1.778 1.779 1.781 1.783 1.785 1.787 1.790 1.792 1.795 1.797 99999.999 3.520 3.196 2.923 2.697 2.511 2.359 2.235 2.134 2.052 1.986 1.934 1.893 1.861 1.837 1.809 1.806 1.803 1.801 1.800 1.799 1.799 1.799 1.800 1.801 1.803 1.805 1.807 1.809 1.812 1.815 1.818 1.821 1.824 1.827 1.831 HSnO2- HSnO2(-1) P-T:All Charge =-1. Radius(Å) = 1.81 Alk. = 3.000 Ref: Shock07 3 -3.000 1 1.000 42 2.000 2 17.778 16.599 15.698 14.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.778 16.599 15.698 14.999 14.457 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.778 16.599 15.697 14.999 14.457 14.036 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.777 16.599 15.697 14.999 14.456 14.036 13.713 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.777 16.598 15.697 14.999 14.456 14.035 13.713 13.471 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.776 16.598 15.696 14.998 14.455 14.035 13.712 13.470 13.295 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.774 16.596 15.695 14.997 14.454 14.034 13.711 13.468 13.294 13.179 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.772 16.595 15.694 14.996 14.453 14.032 13.709 13.466 13.292 13.176 13.115 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.769 16.592 15.692 14.994 14.451 14.030 13.707 13.464 13.288 13.172 13.110 13.104 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.764 16.589 15.689 14.991 14.448 14.027 13.704 13.460 13.284 13.167 13.103 13.093 13.152 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.759 16.585 15.685 14.988 14.445 14.023 13.700 13.455 13.279 13.160 13.094 13.081 13.131 13.289 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.751 16.580 15.680 14.983 14.440 14.018 13.694 13.449 13.271 13.151 13.083 13.066 13.107 13.234 13.611 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.745 16.575 15.677 14.979 14.436 14.015 13.690 13.445 13.266 13.145 13.075 13.055 13.090 13.200 13.472 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.737 16.569 15.671 14.974 14.431 14.009 13.684 13.438 13.258 13.135 13.063 13.040 13.068 13.161 13.360 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.728 16.562 15.665 14.968 14.425 14.003 13.678 13.431 13.250 13.126 13.052 13.026 13.048 13.128 13.289 16.182 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.719 16.555 15.659 14.963 14.420 13.997 13.671 13.424 13.243 13.117 13.042 13.012 13.030 13.101 13.238 14.539 15.402 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.710 16.549 15.653 14.957 14.414 13.991 13.665 13.417 13.235 13.108 13.031 12.999 13.013 13.076 13.197 14.095 14.506 15.125 16.006 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.701 16.542 15.647 14.951 14.408 13.986 13.659 13.411 13.227 13.100 13.021 12.987 12.997 13.054 13.164 13.862 14.128 14.490 14.982 15.625 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.692 16.535 15.641 14.946 14.403 13.980 13.652 13.404 13.220 13.091 13.011 12.975 12.982 13.034 13.135 13.709 13.907 14.159 14.484 14.897 15.407 15.996 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.683 16.527 15.635 14.940 14.397 13.973 13.646 13.397 13.212 13.083 13.001 12.963 12.967 13.015 13.108 13.596 13.755 13.949 14.189 14.484 14.843 15.268 15.748 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.673 16.520 15.628 14.933 14.391 13.967 13.640 13.390 13.205 13.074 12.991 12.951 12.953 12.997 13.084 13.508 13.641 13.799 13.989 14.216 14.487 14.806 15.172 15.578 16.012 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.664 16.513 15.622 14.927 14.385 13.961 13.633 13.383 13.197 13.066 12.981 12.940 12.939 12.979 13.061 13.437 13.551 13.685 13.842 14.027 14.243 14.493 14.781 15.103 15.456 15.831 16.218 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.654 16.505 15.615 14.921 14.378 13.955 13.627 13.376 13.190 13.057 12.972 12.929 12.926 12.962 13.040 13.376 13.477 13.593 13.728 13.883 14.062 14.268 14.501 14.764 15.053 15.366 15.696 16.036 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.645 16.498 15.609 14.915 14.372 13.949 13.620 13.369 13.182 13.049 12.963 12.918 12.913 12.946 13.019 13.323 13.414 13.517 13.635 13.770 13.923 14.096 14.292 14.511 14.752 15.015 15.296 15.591 15.896 16.205 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 17.635 16.490 15.602 14.908 14.366 13.942 13.614 13.362 13.175 13.041 12.953 12.907 12.900 12.930 12.998 13.277 13.359 13.452 13.558 13.676 13.810 13.960 14.128 14.315 14.521 14.745 14.986 15.242 15.509 15.784 16.064 99999.999 99999.999 99999.999 99999.999 99999.999 17.625 16.482 15.595 14.902 14.360 13.936 13.607 13.355 13.167 13.033 12.944 12.897 12.887 12.914 12.979 13.236 13.311 13.396 13.491 13.598 13.717 13.850 13.997 14.159 14.337 14.532 14.741 14.964 15.199 15.443 15.694 15.950 16.207 99999.999 99999.999 99999.999 17.615 16.475 15.588 14.895 14.353 13.929 13.600 13.348 13.160 13.024 12.935 12.886 12.875 12.899 12.959 13.199 13.268 13.346 13.433 13.530 13.638 13.757 13.888 14.031 14.188 14.359 14.543 14.739 14.947 15.164 15.389 15.620 15.855 16.092 99999.999 99999.999 17.605 16.467 15.581 14.889 14.347 13.923 13.594 13.341 13.152 13.016 12.926 12.876 12.863 12.884 12.941 13.165 13.230 13.302 13.382 13.471 13.569 13.677 13.795 13.924 14.065 14.217 14.380 14.555 14.739 14.934 15.136 15.345 15.559 15.776 15.996 16.216 17.595 16.459 15.574 14.882 14.340 13.916 13.587 13.334 13.145 13.008 12.917 12.866 12.851 12.870 12.923 13.134 13.194 13.262 13.336 13.419 13.509 13.608 13.716 13.833 13.960 14.097 14.244 14.400 14.566 14.741 14.924 15.113 15.308 15.507 15.710 15.914 17.491 16.375 15.500 14.812 14.272 13.849 13.518 13.263 13.071 12.930 12.832 12.772 12.744 12.746 12.775 12.908 12.946 12.988 13.034 13.083 13.136 13.193 13.253 13.317 13.385 13.456 13.531 13.610 13.692 13.778 13.867 13.960 14.055 14.154 14.256 14.360 17.383 16.287 15.421 14.739 14.201 13.778 13.448 13.192 12.997 12.853 12.751 12.686 12.651 12.643 12.660 12.758 12.786 12.818 12.852 12.889 12.929 12.971 13.015 13.063 13.112 13.164 13.217 13.273 13.332 13.392 13.454 13.518 13.583 13.651 13.719 13.790 17.271 16.195 15.339 14.662 14.127 13.706 13.376 13.119 12.924 12.778 12.673 12.604 12.565 12.552 12.561 12.638 12.662 12.688 12.716 12.747 12.780 12.815 12.852 12.890 12.931 12.974 13.018 13.064 13.111 13.160 13.210 13.262 13.315 13.369 13.424 13.480 17.157 16.101 15.254 14.583 14.052 13.632 13.303 13.047 12.851 12.704 12.598 12.526 12.484 12.467 12.472 12.536 12.556 12.579 12.604 12.630 12.659 12.690 12.722 12.757 12.792 12.830 12.868 12.909 12.950 12.993 13.037 13.082 13.128 13.175 13.223 13.272 17.041 16.005 15.168 14.503 13.975 13.558 13.230 12.974 12.778 12.631 12.524 12.451 12.407 12.387 12.388 12.444 12.462 12.483 12.505 12.529 12.556 12.583 12.613 12.644 12.677 12.711 12.746 12.783 12.821 12.860 12.900 12.941 12.983 13.026 13.070 13.114 16.923 15.908 15.081 14.422 13.898 13.483 13.157 12.902 12.706 12.558 12.451 12.377 12.332 12.310 12.310 12.359 12.376 12.395 12.416 12.438 12.463 12.489 12.516 12.545 12.576 12.608 12.641 12.675 12.711 12.747 12.785 12.823 12.863 12.903 12.944 12.986 16.804 15.810 14.993 14.340 13.820 13.408 13.084 12.830 12.635 12.487 12.380 12.305 12.259 12.236 12.234 12.279 12.295 12.313 12.333 12.354 12.377 12.402 12.428 12.456 12.485 12.515 12.547 12.579 12.613 12.648 12.684 12.721 12.758 12.797 12.836 12.876 99999.999 15.711 14.905 14.258 13.742 13.333 13.011 12.758 12.564 12.417 12.309 12.235 12.188 12.165 12.161 12.204 12.219 12.236 12.255 12.275 12.297 12.321 12.346 12.373 12.401 12.430 12.461 12.492 12.525 12.558 12.593 12.628 12.665 12.702 12.740 12.778 SrCO3,aq SrCO3(0) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 2.000 Ref: Shock07 3 -1.000 1 1.000 21 1.000 5 8.008 7.463 7.022 6.658 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.008 7.463 7.022 6.658 6.351 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.008 7.463 7.022 6.658 6.351 6.084 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.007 7.462 7.021 6.657 6.350 6.083 5.843 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.005 7.460 7.019 6.656 6.349 6.082 5.842 5.619 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 8.003 7.458 7.017 6.653 6.347 6.081 5.841 5.618 5.400 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.999 7.454 7.013 6.650 6.344 6.078 5.840 5.617 5.400 5.178 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.994 7.449 7.008 6.645 6.340 6.075 5.837 5.616 5.400 5.180 4.938 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.987 7.441 7.001 6.639 6.334 6.070 5.834 5.614 5.400 5.182 4.945 4.666 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.978 7.431 6.991 6.630 6.326 6.064 5.829 5.611 5.400 5.186 4.953 4.683 4.345 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.966 7.417 6.978 6.618 6.316 6.055 5.823 5.607 5.400 5.189 4.963 4.703 4.383 3.951 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.949 7.400 6.961 6.603 6.303 6.044 5.814 5.602 5.398 5.193 4.975 4.727 4.428 4.034 3.410 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.936 7.386 6.948 6.591 6.292 6.036 5.808 5.598 5.397 5.196 4.983 4.744 4.460 4.091 3.522 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.918 7.366 6.929 6.574 6.277 6.023 5.798 5.592 5.395 5.199 4.994 4.767 4.502 4.166 3.664 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.899 7.346 6.910 6.556 6.262 6.010 5.788 5.585 5.392 5.201 5.003 4.788 4.539 4.233 3.789 3.325 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.880 7.326 6.891 6.539 6.246 5.997 5.777 5.578 5.389 5.203 5.012 4.806 4.573 4.293 3.899 3.578 3.352 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.860 7.305 6.871 6.521 6.230 5.983 5.767 5.570 5.385 5.204 5.019 4.822 4.604 4.346 3.997 3.675 3.524 3.318 2.965 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.840 7.285 6.852 6.503 6.215 5.970 5.756 5.562 5.380 5.204 5.025 4.837 4.631 4.394 4.083 3.754 3.625 3.474 3.280 3.000 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.820 7.264 6.832 6.485 6.199 5.956 5.745 5.554 5.376 5.203 5.030 4.850 4.656 4.436 4.159 3.822 3.706 3.577 3.427 3.243 3.002 2.677 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.800 7.243 6.812 6.467 6.182 5.942 5.733 5.545 5.371 5.202 5.034 4.861 4.677 4.473 4.225 3.882 3.775 3.660 3.531 3.384 3.210 2.995 2.725 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.780 7.222 6.792 6.448 6.166 5.928 5.721 5.537 5.365 5.200 5.037 4.871 4.696 4.506 4.282 3.935 3.836 3.731 3.616 3.489 3.345 3.180 2.984 2.751 2.477 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.759 7.200 6.772 6.430 6.149 5.914 5.710 5.527 5.359 5.198 5.040 4.879 4.713 4.535 4.331 3.983 3.891 3.793 3.688 3.574 3.449 3.310 3.153 2.974 2.768 2.535 2.277 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.738 7.179 6.751 6.411 6.133 5.899 5.698 5.518 5.353 5.196 5.042 4.887 4.727 4.559 4.373 4.027 3.940 3.849 3.752 3.648 3.536 3.414 3.279 3.131 2.965 2.781 2.579 2.360 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.717 7.157 6.731 6.392 6.116 5.885 5.685 5.509 5.346 5.193 5.043 4.893 4.740 4.581 4.408 4.067 3.985 3.900 3.809 3.713 3.610 3.500 3.381 3.252 3.112 2.959 2.793 2.614 2.426 2.229 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 7.696 7.136 6.710 6.373 6.099 5.870 5.673 5.499 5.340 5.189 5.043 4.898 4.751 4.599 4.438 4.104 4.027 3.946 3.861 3.771 3.676 3.576 3.468 3.353 3.229 3.096 2.955 2.804 2.645 2.480 2.312 99999.999 99999.999 99999.999 99999.999 99999.999 7.674 7.114 6.690 6.355 6.082 5.855 5.660 5.489 5.332 5.185 5.043 4.902 4.760 4.615 4.463 4.138 4.065 3.988 3.908 3.824 3.736 3.643 3.544 3.439 3.327 3.209 3.085 2.953 2.816 2.673 2.528 2.381 2.236 99999.999 99999.999 99999.999 7.653 7.092 6.669 6.335 6.065 5.840 5.648 5.478 5.325 5.181 5.042 4.905 4.768 4.628 4.483 4.169 4.100 4.028 3.952 3.873 3.790 3.703 3.611 3.515 3.413 3.306 3.193 3.076 2.954 2.828 2.700 2.571 2.442 2.316 99999.999 99999.999 7.631 7.070 6.648 6.316 6.048 5.825 5.635 5.468 5.317 5.176 5.041 4.908 4.775 4.640 4.501 4.199 4.133 4.064 3.993 3.918 3.840 3.758 3.672 3.583 3.488 3.390 3.287 3.181 3.071 2.957 2.842 2.726 2.610 2.496 2.386 2.282 7.609 7.048 6.627 6.297 6.030 5.809 5.622 5.457 5.309 5.171 5.039 4.909 4.780 4.650 4.516 4.226 4.163 4.098 4.030 3.959 3.886 3.809 3.728 3.644 3.557 3.465 3.371 3.272 3.171 3.068 2.963 2.857 2.751 2.647 2.546 2.449 7.380 6.819 6.411 6.099 5.851 5.650 5.483 5.341 5.217 5.106 5.003 4.904 4.809 4.715 4.621 4.426 4.385 4.343 4.300 4.255 4.210 4.163 4.115 4.065 4.014 3.961 3.907 3.852 3.795 3.737 3.678 3.618 3.558 3.497 3.436 3.376 7.136 6.580 6.187 5.892 5.662 5.480 5.333 5.211 5.108 5.019 4.940 4.867 4.798 4.732 4.667 4.537 4.510 4.483 4.455 4.427 4.398 4.368 4.338 4.307 4.274 4.241 4.207 4.172 4.136 4.099 4.062 4.023 3.984 3.943 3.903 3.861 6.880 6.332 5.956 5.679 5.468 5.303 5.174 5.071 4.987 4.918 4.859 4.807 4.761 4.717 4.676 4.597 4.581 4.565 4.548 4.531 4.514 4.496 4.478 4.459 4.440 4.420 4.400 4.378 4.356 4.334 4.310 4.286 4.261 4.235 4.208 4.181 6.616 6.078 5.719 5.460 5.267 5.121 5.009 4.923 4.856 4.805 4.764 4.731 4.704 4.680 4.660 4.622 4.615 4.607 4.600 4.592 4.584 4.575 4.567 4.558 4.548 4.538 4.528 4.517 4.505 4.493 4.480 4.466 4.452 4.437 4.421 4.405 6.344 5.819 5.478 5.237 5.062 4.933 4.838 4.768 4.718 4.683 4.659 4.643 4.633 4.627 4.624 4.622 4.622 4.622 4.622 4.622 4.621 4.620 4.619 4.618 4.617 4.615 4.612 4.609 4.606 4.602 4.597 4.592 4.587 4.580 4.573 4.565 6.067 5.555 5.232 5.010 4.853 4.741 4.663 4.609 4.574 4.554 4.545 4.544 4.550 4.560 4.572 4.603 4.609 4.616 4.622 4.628 4.634 4.640 4.646 4.651 4.656 4.661 4.665 4.669 4.672 4.675 4.678 4.679 4.681 4.681 4.681 4.681 5.785 5.288 4.983 4.780 4.641 4.546 4.483 4.445 4.425 4.419 4.425 4.438 4.458 4.482 4.509 4.568 4.580 4.592 4.605 4.616 4.628 4.640 4.651 4.662 4.673 4.684 4.694 4.703 4.712 4.721 4.729 4.737 4.744 4.751 4.756 4.762 99999.999 5.018 4.731 4.547 4.426 4.348 4.301 4.277 4.272 4.280 4.299 4.326 4.359 4.396 4.436 4.522 4.539 4.556 4.573 4.590 4.607 4.624 4.640 4.657 4.672 4.688 4.703 4.718 4.732 4.746 4.759 4.772 4.784 4.795 4.806 4.816 Sr(HCO3)+ Sr(HCO3)(+1) P-T:All Charge = 1. Radius(Å) = 2.31 Alk. = 1.000 Ref: Shock07 2 1.000 21 1.000 5 -0.972 -1.230 -1.550 -1.892 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.972 -1.230 -1.550 -1.892 -2.243 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.971 -1.230 -1.550 -1.892 -2.243 -2.601 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.971 -1.229 -1.549 -1.891 -2.243 -2.600 -2.964 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.970 -1.229 -1.549 -1.891 -2.242 -2.599 -2.963 -3.334 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.969 -1.228 -1.548 -1.890 -2.241 -2.598 -2.961 -3.332 -3.715 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.967 -1.227 -1.547 -1.889 -2.240 -2.597 -2.959 -3.330 -3.712 -4.112 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.965 -1.225 -1.545 -1.887 -2.238 -2.594 -2.956 -3.326 -3.707 -4.106 -4.535 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.962 -1.222 -1.543 -1.885 -2.235 -2.591 -2.952 -3.321 -3.700 -4.097 -4.522 -4.994 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.957 -1.219 -1.540 -1.881 -2.231 -2.586 -2.947 -3.314 -3.691 -4.085 -4.506 -4.970 -5.505 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.952 -1.215 -1.536 -1.877 -2.227 -2.581 -2.940 -3.305 -3.680 -4.070 -4.485 -4.940 -5.458 -6.087 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.945 -1.210 -1.532 -1.873 -2.221 -2.574 -2.931 -3.294 -3.666 -4.052 -4.459 -4.902 -5.401 -5.994 -6.810 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.940 -1.207 -1.528 -1.869 -2.217 -2.569 -2.925 -3.286 -3.656 -4.038 -4.441 -4.875 -5.359 -5.928 -6.695 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.934 -1.202 -1.524 -1.864 -2.211 -2.562 -2.916 -3.275 -3.641 -4.019 -4.415 -4.838 -5.304 -5.841 -6.543 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.927 -1.198 -1.520 -1.860 -2.206 -2.555 -2.908 -3.264 -3.627 -4.001 -4.390 -4.803 -5.253 -5.762 -6.408 -7.188 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.922 -1.194 -1.516 -1.856 -2.201 -2.549 -2.900 -3.254 -3.614 -3.984 -4.367 -4.771 -5.205 -5.690 -6.287 -6.980 -7.260 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.917 -1.190 -1.513 -1.852 -2.196 -2.543 -2.892 -3.244 -3.602 -3.967 -4.345 -4.741 -5.162 -5.624 -6.178 -6.887 -7.108 -7.376 -7.783 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.912 -1.187 -1.509 -1.848 -2.192 -2.538 -2.885 -3.235 -3.590 -3.952 -4.324 -4.712 -5.121 -5.564 -6.080 -6.805 -7.009 -7.231 -7.492 -7.833 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.908 -1.184 -1.507 -1.845 -2.188 -2.533 -2.878 -3.226 -3.579 -3.937 -4.305 -4.685 -5.083 -5.509 -5.993 -6.731 -6.924 -7.129 -7.351 -7.604 -7.911 -8.301 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.904 -1.181 -1.504 -1.842 -2.184 -2.528 -2.872 -3.218 -3.568 -3.923 -4.286 -4.660 -5.049 -5.459 -5.915 -6.663 -6.849 -7.042 -7.246 -7.467 -7.713 -7.997 -8.334 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.900 -1.179 -1.502 -1.840 -2.181 -2.523 -2.866 -3.210 -3.557 -3.910 -4.269 -4.637 -5.017 -5.414 -5.846 -6.602 -6.780 -6.965 -7.158 -7.361 -7.579 -7.817 -8.084 -8.387 -8.729 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.897 -1.177 -1.500 -1.837 -2.178 -2.519 -2.860 -3.203 -3.547 -3.897 -4.252 -4.615 -4.987 -5.373 -5.785 -6.545 -6.718 -6.896 -7.080 -7.271 -7.473 -7.687 -7.918 -8.170 -8.447 -8.750 -9.079 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.894 -1.175 -1.499 -1.835 -2.175 -2.515 -2.855 -3.195 -3.538 -3.884 -4.236 -4.594 -4.960 -5.336 -5.732 -6.492 -6.660 -6.832 -7.009 -7.192 -7.382 -7.581 -7.791 -8.015 -8.254 -8.510 -8.784 -9.075 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.892 -1.174 -1.497 -1.833 -2.172 -2.511 -2.850 -3.189 -3.529 -3.873 -4.221 -4.574 -4.935 -5.303 -5.685 -6.442 -6.606 -6.773 -6.944 -7.120 -7.302 -7.490 -7.687 -7.892 -8.108 -8.335 -8.574 -8.825 -9.086 -9.354 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.890 -1.173 -1.496 -1.832 -2.170 -2.508 -2.845 -3.182 -3.520 -3.861 -4.206 -4.556 -4.911 -5.273 -5.644 -6.396 -6.555 -6.718 -6.884 -7.055 -7.229 -7.410 -7.596 -7.788 -7.988 -8.197 -8.413 -8.638 -8.870 -9.108 -9.349 99999.999 99999.999 99999.999 99999.999 99999.999 -0.888 -1.172 -1.495 -1.830 -2.168 -2.505 -2.841 -3.176 -3.512 -3.851 -4.193 -4.539 -4.889 -5.245 -5.608 -6.352 -6.508 -6.667 -6.828 -6.994 -7.163 -7.336 -7.514 -7.698 -7.886 -8.081 -8.282 -8.489 -8.701 -8.917 -9.136 -9.356 -9.574 99999.999 99999.999 99999.999 -0.887 -1.172 -1.495 -1.829 -2.166 -2.502 -2.836 -3.170 -3.504 -3.841 -4.180 -4.522 -4.869 -5.220 -5.576 -6.310 -6.463 -6.618 -6.776 -6.937 -7.101 -7.269 -7.440 -7.616 -7.796 -7.981 -8.171 -8.364 -8.562 -8.762 -8.965 -9.168 -9.370 -9.569 99999.999 99999.999 -0.886 -1.171 -1.494 -1.828 -2.165 -2.499 -2.832 -3.165 -3.497 -3.831 -4.167 -4.507 -4.849 -5.196 -5.547 -6.271 -6.421 -6.572 -6.727 -6.884 -7.043 -7.206 -7.372 -7.542 -7.715 -7.892 -8.073 -8.256 -8.443 -8.632 -8.823 -9.014 -9.203 -9.391 -9.574 -9.752 -0.885 -1.172 -1.494 -1.828 -2.163 -2.497 -2.829 -3.159 -3.490 -3.821 -4.155 -4.492 -4.831 -5.174 -5.521 -6.233 -6.380 -6.529 -6.680 -6.834 -6.989 -7.148 -7.309 -7.474 -7.641 -7.811 -7.985 -8.161 -8.339 -8.519 -8.700 -8.882 -9.062 -9.241 -9.416 -9.587 -0.895 -1.185 -1.505 -1.833 -2.160 -2.484 -2.804 -3.121 -3.435 -3.747 -4.058 -4.370 -4.681 -4.993 -5.305 -5.935 -6.062 -6.190 -6.318 -6.448 -6.578 -6.709 -6.841 -6.974 -7.109 -7.244 -7.380 -7.517 -7.655 -7.794 -7.933 -8.072 -8.212 -8.351 -8.490 -8.629 -0.930 -1.219 -1.534 -1.855 -2.174 -2.489 -2.799 -3.103 -3.403 -3.700 -3.994 -4.286 -4.576 -4.865 -5.153 -5.726 -5.841 -5.955 -6.070 -6.186 -6.301 -6.417 -6.533 -6.650 -6.767 -6.884 -7.002 -7.121 -7.240 -7.359 -7.479 -7.599 -7.720 -7.841 -7.962 -8.083 -0.985 -1.269 -1.577 -1.890 -2.201 -2.507 -2.808 -3.101 -3.390 -3.673 -3.952 -4.228 -4.502 -4.772 -5.040 -5.571 -5.677 -5.782 -5.887 -5.993 -6.098 -6.203 -6.308 -6.414 -6.519 -6.625 -6.731 -6.837 -6.944 -7.050 -7.157 -7.265 -7.372 -7.480 -7.588 -7.696 -1.056 -1.332 -1.632 -1.937 -2.240 -2.537 -2.828 -3.112 -3.390 -3.662 -3.929 -4.191 -4.450 -4.705 -4.957 -5.454 -5.552 -5.650 -5.748 -5.845 -5.943 -6.040 -6.137 -6.234 -6.331 -6.428 -6.525 -6.622 -6.720 -6.817 -6.914 -7.012 -7.110 -7.208 -7.306 -7.405 -1.140 -1.406 -1.697 -1.993 -2.287 -2.575 -2.858 -3.133 -3.401 -3.662 -3.918 -4.169 -4.415 -4.657 -4.896 -5.364 -5.456 -5.548 -5.640 -5.731 -5.822 -5.913 -6.003 -6.094 -6.184 -6.274 -6.364 -6.454 -6.544 -6.634 -6.724 -6.815 -6.905 -6.995 -7.086 -7.177 -1.234 -1.489 -1.770 -2.057 -2.342 -2.622 -2.895 -3.161 -3.421 -3.673 -3.919 -4.159 -4.395 -4.625 -4.852 -5.295 -5.382 -5.469 -5.556 -5.642 -5.727 -5.813 -5.898 -5.983 -6.067 -6.152 -6.236 -6.320 -6.405 -6.489 -6.573 -6.657 -6.742 -6.826 -6.911 -6.995 -1.337 -1.579 -1.850 -2.128 -2.403 -2.674 -2.939 -3.197 -3.448 -3.692 -3.929 -4.160 -4.385 -4.606 -4.822 -5.243 -5.326 -5.408 -5.490 -5.572 -5.653 -5.734 -5.814 -5.894 -5.974 -6.054 -6.134 -6.213 -6.293 -6.372 -6.451 -6.531 -6.610 -6.689 -6.769 -6.848 99999.999 -1.676 -1.936 -2.204 -2.470 -2.733 -2.989 -3.239 -3.482 -3.717 -3.946 -4.168 -4.385 -4.596 -4.803 -5.205 -5.284 -5.362 -5.440 -5.518 -5.595 -5.672 -5.748 -5.824 -5.900 -5.976 -6.051 -6.127 -6.202 -6.277 -6.352 -6.428 -6.503 -6.578 -6.653 -6.729 SrCl+ SrCl(+) P-T:All Charge = 1. Radius(Å) = 2.31 Alk. = 0.000 Ref: Shock07 2 1.000 3 1.000 21 0.321 0.248 0.112 -0.058 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.321 0.248 0.112 -0.058 -0.252 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.321 0.249 0.112 -0.058 -0.252 -0.464 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.321 0.249 0.113 -0.058 -0.252 -0.464 -0.693 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.322 0.249 0.113 -0.057 -0.251 -0.463 -0.692 -0.939 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.323 0.250 0.114 -0.057 -0.250 -0.462 -0.691 -0.937 -1.203 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.324 0.251 0.115 -0.055 -0.249 -0.460 -0.689 -0.934 -1.199 -1.489 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.326 0.253 0.117 -0.054 -0.247 -0.458 -0.686 -0.931 -1.195 -1.483 -1.804 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.329 0.255 0.119 -0.051 -0.244 -0.455 -0.682 -0.926 -1.188 -1.474 -1.793 -2.160 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.332 0.258 0.122 -0.048 -0.240 -0.450 -0.677 -0.919 -1.180 -1.463 -1.778 -2.138 -2.568 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.336 0.262 0.125 -0.044 -0.236 -0.445 -0.670 -0.911 -1.169 -1.449 -1.758 -2.110 -2.524 -3.046 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.342 0.266 0.130 -0.039 -0.230 -0.438 -0.662 -0.900 -1.156 -1.432 -1.735 -2.075 -2.472 -2.960 -3.660 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.346 0.270 0.133 -0.036 -0.226 -0.433 -0.655 -0.893 -1.146 -1.419 -1.717 -2.050 -2.434 -2.899 -3.552 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.351 0.274 0.138 -0.031 -0.220 -0.426 -0.647 -0.882 -1.132 -1.401 -1.693 -2.015 -2.382 -2.819 -3.411 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.356 0.278 0.142 -0.026 -0.214 -0.419 -0.638 -0.871 -1.119 -1.384 -1.670 -1.983 -2.335 -2.746 -3.287 -3.977 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.361 0.283 0.146 -0.021 -0.209 -0.413 -0.630 -0.861 -1.106 -1.367 -1.648 -1.953 -2.291 -2.679 -3.175 -3.750 -4.008 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.366 0.286 0.150 -0.017 -0.204 -0.406 -0.622 -0.851 -1.094 -1.352 -1.627 -1.924 -2.250 -2.618 -3.075 -3.654 -3.848 -4.090 -4.462 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.370 0.290 0.154 -0.013 -0.199 -0.400 -0.615 -0.842 -1.082 -1.336 -1.607 -1.897 -2.212 -2.563 -2.985 -3.572 -3.748 -3.943 -4.175 -4.484 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.374 0.293 0.157 -0.009 -0.194 -0.394 -0.608 -0.833 -1.071 -1.322 -1.588 -1.872 -2.177 -2.512 -2.904 -3.501 -3.665 -3.841 -4.035 -4.259 -4.534 -4.885 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.377 0.297 0.161 -0.005 -0.189 -0.389 -0.601 -0.824 -1.060 -1.308 -1.570 -1.848 -2.145 -2.466 -2.833 -3.436 -3.592 -3.756 -3.932 -4.124 -4.341 -4.594 -4.895 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.381 0.299 0.164 -0.001 -0.185 -0.383 -0.594 -0.816 -1.049 -1.295 -1.553 -1.826 -2.115 -2.424 -2.769 -3.378 -3.527 -3.682 -3.846 -4.021 -4.210 -4.419 -4.655 -4.925 -5.230 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.384 0.302 0.167 0.002 -0.181 -0.378 -0.587 -0.807 -1.039 -1.282 -1.537 -1.805 -2.087 -2.386 -2.713 -3.323 -3.467 -3.616 -3.771 -3.934 -4.107 -4.293 -4.495 -4.717 -4.962 -5.232 -5.524 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.386 0.305 0.170 0.006 -0.177 -0.373 -0.581 -0.800 -1.029 -1.269 -1.521 -1.785 -2.061 -2.351 -2.663 -3.273 -3.412 -3.555 -3.703 -3.858 -4.020 -4.191 -4.373 -4.568 -4.778 -5.004 -5.246 -5.503 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.389 0.307 0.172 0.009 -0.173 -0.368 -0.575 -0.792 -1.019 -1.257 -1.506 -1.766 -2.036 -2.319 -2.619 -3.226 -3.360 -3.498 -3.641 -3.789 -3.943 -4.104 -4.272 -4.450 -4.637 -4.836 -5.046 -5.268 -5.498 -5.735 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.391 0.309 0.175 0.012 -0.169 -0.364 -0.569 -0.785 -1.010 -1.246 -1.492 -1.748 -2.014 -2.291 -2.581 -3.182 -3.312 -3.446 -3.584 -3.726 -3.874 -4.026 -4.185 -4.350 -4.523 -4.704 -4.893 -5.090 -5.293 -5.502 -5.715 99999.999 99999.999 99999.999 99999.999 99999.999 0.393 0.311 0.177 0.015 -0.166 -0.359 -0.564 -0.778 -1.001 -1.235 -1.478 -1.731 -1.993 -2.264 -2.547 -3.140 -3.267 -3.397 -3.531 -3.668 -3.810 -3.956 -4.107 -4.263 -4.425 -4.593 -4.767 -4.947 -5.132 -5.322 -5.513 -5.706 -5.897 99999.999 99999.999 99999.999 0.395 0.313 0.179 0.017 -0.162 -0.355 -0.558 -0.771 -0.993 -1.224 -1.465 -1.714 -1.973 -2.240 -2.516 -3.101 -3.225 -3.351 -3.481 -3.614 -3.751 -3.892 -4.037 -4.186 -4.339 -4.498 -4.661 -4.828 -5.000 -5.174 -5.351 -5.529 -5.705 -5.879 99999.999 99999.999 0.396 0.315 0.181 0.020 -0.159 -0.351 -0.553 -0.764 -0.984 -1.214 -1.452 -1.699 -1.954 -2.217 -2.489 -3.063 -3.184 -3.308 -3.434 -3.564 -3.696 -3.832 -3.972 -4.115 -4.262 -4.413 -4.567 -4.726 -4.887 -5.050 -5.216 -5.382 -5.547 -5.710 -5.870 -6.025 0.398 0.316 0.183 0.022 -0.156 -0.347 -0.548 -0.758 -0.976 -1.204 -1.440 -1.684 -1.936 -2.195 -2.463 -3.027 -3.146 -3.267 -3.390 -3.516 -3.645 -3.777 -3.912 -4.050 -4.191 -4.336 -4.484 -4.634 -4.788 -4.943 -5.099 -5.256 -5.413 -5.568 -5.720 -5.868 0.399 0.322 0.193 0.038 -0.133 -0.315 -0.506 -0.704 -0.908 -1.119 -1.335 -1.557 -1.784 -2.016 -2.252 -2.740 -2.840 -2.942 -3.044 -3.148 -3.252 -3.359 -3.466 -3.575 -3.685 -3.796 -3.909 -4.022 -4.137 -4.253 -4.370 -4.487 -4.604 -4.722 -4.840 -4.957 0.383 0.314 0.192 0.044 -0.121 -0.296 -0.478 -0.666 -0.859 -1.055 -1.256 -1.461 -1.670 -1.882 -2.096 -2.533 -2.622 -2.712 -2.802 -2.893 -2.984 -3.076 -3.169 -3.262 -3.356 -3.451 -3.547 -3.644 -3.741 -3.839 -3.937 -4.037 -4.136 -4.237 -4.337 -4.438 0.353 0.295 0.181 0.040 -0.118 -0.286 -0.460 -0.639 -0.822 -1.008 -1.197 -1.388 -1.582 -1.777 -1.975 -2.375 -2.455 -2.536 -2.618 -2.700 -2.782 -2.864 -2.947 -3.030 -3.114 -3.199 -3.283 -3.369 -3.454 -3.541 -3.628 -3.715 -3.803 -3.891 -3.980 -4.069 0.312 0.268 0.163 0.029 -0.122 -0.283 -0.450 -0.622 -0.796 -0.973 -1.151 -1.331 -1.512 -1.695 -1.879 -2.248 -2.323 -2.397 -2.472 -2.547 -2.622 -2.698 -2.773 -2.849 -2.925 -3.002 -3.079 -3.156 -3.233 -3.311 -3.389 -3.468 -3.547 -3.627 -3.707 -3.787 0.261 0.233 0.138 0.012 -0.132 -0.286 -0.447 -0.611 -0.778 -0.946 -1.116 -1.286 -1.457 -1.629 -1.801 -2.146 -2.215 -2.285 -2.354 -2.423 -2.493 -2.563 -2.633 -2.703 -2.773 -2.843 -2.914 -2.985 -3.056 -3.127 -3.199 -3.271 -3.344 -3.416 -3.489 -3.563 0.204 0.193 0.108 -0.011 -0.147 -0.295 -0.449 -0.607 -0.767 -0.928 -1.089 -1.251 -1.413 -1.575 -1.738 -2.062 -2.127 -2.192 -2.257 -2.321 -2.386 -2.452 -2.517 -2.582 -2.647 -2.713 -2.779 -2.844 -2.910 -2.977 -3.043 -3.110 -3.177 -3.244 -3.312 -3.380 0.140 0.147 0.073 -0.037 -0.167 -0.308 -0.455 -0.607 -0.761 -0.915 -1.070 -1.225 -1.379 -1.533 -1.686 -1.992 -2.053 -2.114 -2.175 -2.237 -2.298 -2.359 -2.420 -2.481 -2.543 -2.604 -2.666 -2.727 -2.789 -2.851 -2.914 -2.976 -3.039 -3.102 -3.165 -3.229 99999.999 0.098 0.034 -0.068 -0.190 -0.324 -0.466 -0.612 -0.759 -0.908 -1.056 -1.204 -1.351 -1.498 -1.644 -1.934 -1.992 -2.050 -2.108 -2.165 -2.223 -2.281 -2.339 -2.397 -2.454 -2.512 -2.571 -2.629 -2.687 -2.746 -2.804 -2.863 -2.922 -2.982 -3.042 -3.101 SrF+ SrF(+) P-T:All Charge = 1. Radius(Å) = 2.31 Alk. = 0.000 Ref: Shock07 2 1.000 21 1.000 23 -0.116 -0.139 -0.238 -0.376 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.116 -0.139 -0.238 -0.376 -0.540 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.116 -0.139 -0.238 -0.376 -0.540 -0.725 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.112 -0.136 -0.235 -0.373 -0.537 -0.721 -0.924 -1.146 -1.388 -1.656 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.110 -0.135 -0.234 -0.372 -0.535 -0.719 -0.922 -1.142 -1.384 -1.650 -1.952 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.107 -0.133 -0.232 -0.369 -0.533 -0.716 -0.918 -1.137 -1.377 -1.642 -1.940 -2.289 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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-2.596 -2.970 -3.498 -3.644 -3.798 -3.965 -4.156 -4.390 -4.696 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.052 -0.089 -0.189 -0.322 -0.478 -0.650 -0.836 -1.035 -1.247 -1.473 -1.714 -1.971 -2.248 -2.549 -2.897 -3.439 -3.580 -3.727 -3.882 -4.049 -4.237 -4.457 -4.722 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.048 -0.085 -0.185 -0.318 -0.473 -0.644 -0.829 -1.026 -1.236 -1.459 -1.696 -1.948 -2.217 -2.506 -2.832 -3.384 -3.520 -3.661 -3.808 -3.963 -4.130 -4.314 -4.521 -4.760 -5.033 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.044 -0.082 -0.182 -0.315 -0.469 -0.639 -0.822 -1.017 -1.225 -1.446 -1.679 -1.926 -2.188 -2.467 -2.774 -3.332 -3.464 -3.600 -3.741 -3.888 -4.043 -4.208 -4.387 -4.584 -4.802 -5.043 -5.307 99999.999 99999.999 99999.999 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-3.515 -3.642 -3.772 -3.906 -4.044 -4.187 -4.334 -4.486 -4.643 -4.806 -4.972 -5.142 -5.315 -5.487 -5.658 99999.999 99999.999 99999.999 -0.027 -0.068 -0.167 -0.298 -0.449 -0.614 -0.791 -0.979 -1.177 -1.386 -1.605 -1.833 -2.071 -2.318 -2.574 -3.115 -3.230 -3.347 -3.467 -3.590 -3.716 -3.846 -3.979 -4.115 -4.256 -4.400 -4.548 -4.700 -4.855 -5.012 -5.171 -5.330 -5.488 -5.643 99999.999 99999.999 -0.024 -0.065 -0.165 -0.295 -0.445 -0.609 -0.785 -0.972 -1.168 -1.375 -1.591 -1.817 -2.051 -2.294 -2.546 -3.078 -3.190 -3.305 -3.422 -3.541 -3.664 -3.789 -3.918 -4.049 -4.184 -4.322 -4.463 -4.607 -4.753 -4.901 -5.050 -5.200 -5.348 -5.494 -5.635 -5.772 -0.022 -0.063 -0.162 -0.292 -0.441 -0.605 -0.780 -0.965 -1.160 -1.364 -1.578 -1.801 -2.033 -2.272 -2.520 -3.042 -3.152 -3.264 -3.378 -3.495 -3.614 -3.736 -3.861 -3.988 -4.118 -4.251 -4.386 -4.523 -4.663 -4.804 -4.946 -5.088 -5.229 -5.367 -5.503 -5.634 -0.006 -0.048 -0.144 -0.269 -0.412 -0.568 -0.733 -0.906 -1.086 -1.273 -1.468 -1.668 -1.874 -2.086 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Radius(Å) = 2.31 Alk. = 1.000 Ref: Shock07 3 -1.000 1 1.000 21 1.000 2 14.641 13.302 12.192 11.260 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.641 13.302 12.192 11.260 10.468 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.641 13.303 12.193 11.261 10.468 9.787 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.641 13.303 12.193 11.261 10.469 9.787 9.195 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.642 13.303 12.193 11.261 10.469 9.788 9.196 8.675 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.642 13.304 12.194 11.262 10.470 9.789 9.196 8.676 8.214 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.644 13.305 12.195 11.263 10.471 9.790 9.198 8.677 8.215 7.800 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.645 13.307 12.197 11.265 10.473 9.792 9.199 8.679 8.217 7.802 7.423 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.647 13.309 12.199 11.267 10.475 9.794 9.202 8.682 8.220 7.805 7.427 7.075 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.650 13.312 12.202 11.270 10.478 9.797 9.205 8.685 8.224 7.810 7.432 7.082 6.751 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.654 13.316 12.206 11.274 10.482 9.801 9.209 8.690 8.229 7.815 7.439 7.091 6.763 6.456 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.658 13.321 12.211 11.279 10.486 9.806 9.214 8.695 8.235 7.822 7.448 7.102 6.777 6.470 6.204 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.662 13.324 12.214 11.282 10.490 9.809 9.218 8.699 8.239 7.827 7.454 7.110 6.788 6.482 6.186 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.666 13.329 12.219 11.287 10.495 9.814 9.223 8.705 8.246 7.835 7.463 7.121 6.804 6.502 6.197 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.671 13.334 12.224 11.292 10.500 9.819 9.228 8.710 8.252 7.842 7.471 7.132 6.818 6.522 6.221 7.096 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.675 13.339 12.229 11.296 10.504 9.824 9.233 8.716 8.257 7.848 7.479 7.142 6.832 6.541 6.249 6.388 6.655 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.679 13.343 12.233 11.301 10.509 9.828 9.238 8.721 8.263 7.855 7.487 7.152 6.845 6.559 6.276 6.215 6.287 6.442 6.671 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.683 13.347 12.237 11.305 10.513 9.833 9.243 8.726 8.268 7.861 7.494 7.161 6.857 6.576 6.303 6.140 6.148 6.197 6.295 6.436 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.687 13.351 12.242 11.309 10.517 9.837 9.247 8.730 8.274 7.867 7.501 7.170 6.869 6.592 6.327 6.099 6.079 6.083 6.115 6.179 6.269 6.367 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.690 13.355 12.245 11.313 10.521 9.841 9.251 8.735 8.279 7.872 7.507 7.178 6.879 6.606 6.349 6.076 6.040 6.020 6.018 6.038 6.080 6.139 6.206 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.694 13.359 12.249 11.317 10.525 9.845 9.255 8.739 8.283 7.878 7.514 7.186 6.889 6.619 6.369 6.061 6.016 5.982 5.961 5.955 5.965 5.992 6.031 6.076 6.121 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.697 13.363 12.253 11.321 10.529 9.849 9.259 8.744 8.288 7.883 7.520 7.193 6.898 6.630 6.386 6.053 6.001 5.958 5.925 5.903 5.893 5.896 5.912 5.937 5.968 6.000 6.029 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.700 13.366 12.256 11.324 10.532 9.852 9.263 8.748 8.293 7.888 7.525 7.199 6.906 6.641 6.400 6.048 5.992 5.943 5.901 5.869 5.846 5.833 5.831 5.838 5.853 5.874 5.897 5.920 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.703 13.369 12.260 11.328 10.536 9.856 9.267 8.752 8.297 7.893 7.531 7.206 6.913 6.650 6.412 6.046 5.986 5.933 5.886 5.846 5.814 5.790 5.775 5.768 5.770 5.778 5.790 5.807 5.825 5.843 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.705 13.372 12.263 11.331 10.539 9.859 9.270 8.755 8.301 7.897 7.536 7.212 6.920 6.658 6.422 6.046 5.984 5.927 5.876 5.831 5.792 5.761 5.736 5.719 5.709 5.706 5.708 5.716 5.726 5.740 5.756 99999.999 99999.999 99999.999 99999.999 99999.999 14.708 13.375 12.266 11.334 10.542 9.863 9.274 8.759 8.305 7.902 7.541 7.217 6.926 6.665 6.430 6.047 5.983 5.924 5.869 5.821 5.777 5.740 5.708 5.683 5.665 5.652 5.645 5.644 5.647 5.654 5.664 5.677 5.693 99999.999 99999.999 99999.999 14.711 13.378 12.269 11.337 10.545 9.866 9.277 8.762 8.309 7.906 7.546 7.223 6.932 6.671 6.437 6.049 5.983 5.922 5.866 5.814 5.767 5.725 5.688 5.657 5.632 5.612 5.598 5.588 5.584 5.584 5.588 5.595 5.606 5.620 99999.999 99999.999 14.713 13.381 12.272 11.340 10.548 9.869 9.280 8.766 8.313 7.910 7.550 7.228 6.937 6.677 6.443 6.051 5.985 5.922 5.864 5.810 5.760 5.715 5.674 5.639 5.608 5.582 5.561 5.546 5.534 5.528 5.525 5.527 5.532 5.540 5.552 5.568 14.715 13.384 12.275 11.343 10.551 9.872 9.283 8.769 8.316 7.914 7.555 7.233 6.943 6.682 6.448 6.054 5.987 5.923 5.864 5.808 5.756 5.708 5.664 5.625 5.590 5.560 5.534 5.513 5.496 5.483 5.475 5.470 5.470 5.473 5.479 5.489 14.731 13.404 12.297 11.365 10.574 9.895 9.308 8.796 8.346 7.947 7.592 7.273 6.987 6.729 6.496 6.097 6.026 5.958 5.893 5.831 5.771 5.713 5.658 5.606 5.555 5.507 5.461 5.418 5.376 5.337 5.300 5.265 5.233 5.202 5.174 5.148 14.737 13.416 12.310 11.379 10.589 9.911 9.325 8.814 8.366 7.970 7.618 7.303 7.020 6.765 6.535 6.138 6.068 6.000 5.934 5.871 5.811 5.752 5.696 5.641 5.589 5.538 5.489 5.442 5.396 5.352 5.309 5.268 5.228 5.190 5.153 5.117 14.736 13.420 12.317 11.387 10.597 9.920 9.335 8.826 8.380 7.986 7.636 7.324 7.045 6.793 6.566 6.173 6.104 6.036 5.972 5.909 5.849 5.791 5.735 5.680 5.628 5.577 5.528 5.480 5.434 5.390 5.346 5.304 5.263 5.223 5.185 5.147 14.729 13.419 12.318 11.390 10.601 9.925 9.341 8.833 8.388 7.996 7.649 7.339 7.062 6.813 6.589 6.202 6.133 6.066 6.002 5.941 5.881 5.824 5.769 5.715 5.663 5.613 5.565 5.518 5.472 5.428 5.385 5.344 5.303 5.264 5.225 5.188 14.717 13.414 12.315 11.389 10.601 9.926 9.343 8.836 8.392 8.002 7.657 7.349 7.075 6.828 6.606 6.224 6.156 6.090 6.028 5.967 5.908 5.852 5.797 5.745 5.694 5.644 5.597 5.551 5.506 5.463 5.420 5.380 5.340 5.301 5.263 5.227 14.701 13.405 12.309 11.384 10.597 9.923 9.341 8.836 8.393 8.004 7.661 7.355 7.083 6.838 6.619 6.241 6.174 6.109 6.047 5.987 5.930 5.874 5.821 5.769 5.719 5.670 5.624 5.578 5.534 5.492 5.451 5.411 5.372 5.334 5.297 5.261 14.683 13.393 12.300 11.377 10.591 9.918 9.337 8.833 8.392 8.004 7.662 7.358 7.087 6.845 6.627 6.254 6.188 6.124 6.063 6.004 5.947 5.892 5.839 5.788 5.739 5.691 5.645 5.601 5.558 5.516 5.476 5.436 5.398 5.361 5.325 5.290 99999.999 13.379 12.289 11.367 10.583 9.911 9.332 8.828 8.388 8.002 7.661 7.358 7.089 6.849 6.633 6.263 6.198 6.135 6.074 6.016 5.960 5.906 5.854 5.804 5.755 5.708 5.663 5.619 5.577 5.536 5.496 5.458 5.421 5.384 5.349 5.315 U+4 U+4 P-T:All Charge = 4. Radius(Å) = 2.00 Alk. = 0.000 Ref: Shock07 5 1.750 1 1.000 30 0.250 6 -1.000 2 -0.250 4 -1.926 -0.627 0.475 1.414 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.926 -0.627 0.475 1.414 2.226 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.927 -0.628 0.474 1.413 2.225 2.938 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.929 -0.630 0.472 1.411 2.223 2.936 3.572 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.933 -0.633 0.469 1.409 2.221 2.933 3.569 4.146 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.938 -0.638 0.464 1.404 2.216 2.929 3.565 4.142 4.675 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.946 -0.645 0.457 1.398 2.210 2.922 3.558 4.135 4.667 5.170 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.958 -0.656 0.447 1.388 2.201 2.913 3.549 4.125 4.657 5.158 5.645 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.975 -0.671 0.433 1.375 2.188 2.900 3.536 4.112 4.642 5.143 5.627 6.111 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -1.997 -0.691 0.415 1.357 2.171 2.883 3.518 4.094 4.623 5.122 5.603 6.083 6.564 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.025 -0.716 0.391 1.334 2.148 2.861 3.496 4.070 4.599 5.095 5.572 6.045 6.521 6.965 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.061 -0.749 0.360 1.305 2.120 2.833 3.467 4.041 4.567 5.060 5.533 5.998 6.464 6.922 7.206 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.089 -0.775 0.337 1.283 2.098 2.812 3.446 4.018 4.543 5.034 5.503 5.962 6.420 6.877 7.311 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.129 -0.811 0.303 1.251 2.067 2.781 3.414 3.986 4.510 4.997 5.461 5.912 6.357 6.805 7.298 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.169 -0.846 0.270 1.219 2.037 2.751 3.384 3.954 4.476 4.962 5.421 5.863 6.296 6.730 7.223 1.841 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.208 -0.882 0.237 1.188 2.007 2.721 3.354 3.923 4.444 4.926 5.381 5.816 6.238 6.655 7.127 5.255 3.723 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.247 -0.916 0.205 1.157 1.977 2.691 3.324 3.893 4.412 4.892 5.343 5.771 6.181 6.583 7.027 6.051 5.470 4.479 3.038 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.285 -0.951 0.173 1.127 1.947 2.662 3.295 3.863 4.381 4.859 5.305 5.727 6.128 6.514 6.928 6.397 6.111 5.642 4.928 3.963 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.323 -0.985 0.141 1.097 1.918 2.634 3.266 3.834 4.350 4.826 5.269 5.685 6.077 6.450 6.835 6.583 6.430 6.176 5.790 5.244 4.544 3.752 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.360 -1.019 0.109 1.067 1.889 2.605 3.238 3.805 4.320 4.794 5.234 5.645 6.030 6.390 6.749 6.691 6.611 6.468 6.244 5.922 5.489 4.954 4.351 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.397 -1.052 0.078 1.037 1.861 2.577 3.210 3.776 4.290 4.762 5.200 5.607 5.985 6.335 6.672 6.756 6.721 6.643 6.511 6.314 6.042 5.691 5.267 4.792 4.295 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.434 -1.086 0.048 1.008 1.833 2.550 3.182 3.748 4.261 4.731 5.166 5.570 5.942 6.284 6.604 6.794 6.789 6.753 6.679 6.558 6.385 6.154 5.863 5.518 5.133 4.725 4.312 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.471 -1.119 0.017 0.979 1.805 2.523 3.155 3.720 4.232 4.701 5.134 5.534 5.902 6.237 6.544 6.815 6.831 6.823 6.787 6.717 6.608 6.456 6.258 6.013 5.727 5.408 5.066 4.714 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.507 -1.151 -0.013 0.951 1.777 2.496 3.128 3.693 4.203 4.671 5.102 5.500 5.864 6.195 6.492 6.823 6.855 6.868 6.858 6.823 6.758 6.660 6.526 6.355 6.147 5.906 5.636 5.346 5.041 4.727 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.543 -1.183 -0.043 0.922 1.750 2.469 3.101 3.665 4.176 4.642 5.071 5.466 5.829 6.156 6.447 6.823 6.866 6.894 6.904 6.894 6.860 6.801 6.713 6.596 6.447 6.268 6.062 5.831 5.580 5.314 5.035 99999.999 99999.999 99999.999 99999.999 99999.999 -2.579 -1.215 -0.073 0.894 1.723 2.442 3.075 3.639 4.148 4.613 5.041 5.434 5.795 6.120 6.408 6.816 6.869 6.908 6.933 6.941 6.930 6.899 6.846 6.767 6.664 6.534 6.379 6.200 6.000 5.781 5.546 5.297 5.035 99999.999 99999.999 99999.999 -2.614 -1.247 -0.102 0.866 1.696 2.416 3.049 3.612 4.121 4.585 5.011 5.403 5.762 6.086 6.373 6.805 6.864 6.913 6.949 6.971 6.978 6.968 6.939 6.891 6.821 6.730 6.616 6.481 6.325 6.149 5.956 5.748 5.524 5.287 99999.999 99999.999 -2.649 -1.279 -0.131 0.839 1.670 2.390 3.023 3.586 4.094 4.557 4.982 5.373 5.731 6.055 6.342 6.790 6.855 6.910 6.955 6.988 7.009 7.015 7.006 6.980 6.937 6.875 6.794 6.694 6.575 6.438 6.283 6.112 5.925 5.724 5.509 5.279 -2.684 -1.310 -0.160 0.812 1.644 2.365 2.998 3.561 4.068 4.530 4.953 5.343 5.700 6.024 6.313 6.772 6.841 6.903 6.955 6.996 7.027 7.046 7.053 7.045 7.022 6.984 6.929 6.857 6.769 6.663 6.542 6.404 6.251 6.084 5.903 5.707 -3.017 -1.609 -0.437 0.551 1.394 2.122 2.757 3.319 3.821 4.275 4.689 5.068 5.416 5.735 6.026 6.528 6.616 6.700 6.779 6.855 6.927 6.994 7.057 7.116 7.171 7.221 7.266 7.307 7.343 7.373 7.399 7.419 7.433 7.442 7.445 7.442 -3.328 -1.889 -0.696 0.308 1.162 1.897 2.538 3.100 3.600 4.049 4.455 4.826 5.165 5.477 5.762 6.264 6.354 6.441 6.525 6.607 6.685 6.761 6.834 6.904 6.972 7.038 7.101 7.163 7.222 7.278 7.333 7.386 7.436 7.485 7.531 7.576 -3.623 -2.153 -0.939 0.079 0.945 1.688 2.333 2.898 3.398 3.844 4.245 4.609 4.941 5.245 5.524 6.016 6.105 6.191 6.275 6.356 6.435 6.511 6.585 6.657 6.727 6.796 6.862 6.927 6.991 7.053 7.114 7.174 7.232 7.290 7.347 7.402 -3.904 -2.405 -1.171 -0.137 0.739 1.491 2.141 2.710 3.210 3.655 4.053 4.412 4.739 5.036 5.309 5.789 5.876 5.960 6.042 6.121 6.198 6.273 6.346 6.417 6.486 6.554 6.620 6.684 6.747 6.810 6.871 6.931 6.990 7.049 7.106 7.164 -4.175 -2.647 -1.393 -0.345 0.543 1.303 1.960 2.532 3.034 3.479 3.875 4.231 4.553 4.845 5.112 5.581 5.666 5.748 5.828 5.905 5.980 6.053 6.123 6.192 6.260 6.325 6.390 6.453 6.514 6.575 6.634 6.693 6.750 6.807 6.864 6.920 -4.437 -2.881 -1.607 -0.544 0.355 1.123 1.786 2.362 2.868 3.313 3.709 4.063 4.381 4.669 4.931 5.390 5.473 5.553 5.630 5.706 5.779 5.849 5.918 5.985 6.050 6.114 6.176 6.237 6.297 6.355 6.412 6.469 6.524 6.579 6.634 6.687 -4.692 -3.108 -1.814 -0.736 0.173 0.950 1.619 2.200 2.709 3.156 3.552 3.905 4.221 4.506 4.764 5.214 5.295 5.373 5.449 5.522 5.593 5.662 5.729 5.794 5.857 5.919 5.979 6.038 6.096 6.152 6.207 6.262 6.315 6.368 6.420 6.471 99999.999 -3.330 -2.015 -0.923 -0.003 0.782 1.458 2.044 2.556 3.006 3.403 3.755 4.070 4.353 4.608 5.050 5.130 5.206 5.280 5.352 5.421 5.488 5.554 5.617 5.679 5.739 5.797 5.854 5.910 5.964 6.018 6.070 6.122 6.173 6.223 6.272 U+4 U+4 P-T:All Charge = 4. Radius(Å) = 2.00 Alk. = 0.000 Ref: Shock07 4 2.000 1 1.000 30 -0.500 31 -1.000 2 36.099 33.952 32.084 30.442 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 36.099 33.952 32.084 30.442 28.988 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 36.098 33.952 32.084 30.442 28.988 27.692 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 36.097 33.951 32.083 30.441 28.987 27.691 26.532 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 36.095 33.949 32.081 30.439 28.985 27.689 26.530 25.491 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 36.091 33.946 32.078 30.437 28.982 27.687 26.528 25.488 24.552 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 36.086 33.941 32.074 30.433 28.978 27.683 26.524 25.483 24.547 23.706 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 36.078 33.935 32.068 30.427 28.973 27.677 26.518 25.477 24.541 23.699 22.945 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 36.068 33.926 32.060 30.419 28.965 27.669 26.510 25.469 24.532 23.688 22.933 22.259 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 36.054 33.914 32.049 30.408 28.955 27.659 26.499 25.457 24.520 23.675 22.918 22.241 21.627 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 36.037 33.898 32.034 30.395 28.942 27.646 26.485 25.443 24.504 23.658 22.898 22.218 21.603 20.986 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 36.014 33.878 32.016 30.378 28.925 27.629 26.468 25.425 24.484 23.636 22.872 22.187 21.569 20.982 20.173 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 35.997 33.863 32.002 30.364 28.912 27.616 26.455 25.410 24.469 23.619 22.853 22.164 21.542 20.963 20.346 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 35.972 33.842 31.982 30.345 28.893 27.597 26.436 25.391 24.448 23.596 22.826 22.131 21.502 20.924 20.400 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 35.948 33.820 31.963 30.327 28.875 27.579 26.417 25.371 24.427 23.573 22.800 22.099 21.462 20.879 20.376 12.510 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 35.924 33.800 31.944 30.309 28.857 27.562 26.399 25.352 24.407 23.551 22.774 22.068 21.423 20.831 20.324 16.460 14.348 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 35.901 33.779 31.925 30.291 28.840 27.544 26.381 25.333 24.387 23.529 22.749 22.038 21.386 20.783 20.260 17.413 16.398 14.910 12.879 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 35.877 33.759 31.906 30.273 28.823 27.527 26.364 25.315 24.367 23.508 22.725 22.010 21.350 20.737 20.195 17.849 17.176 16.296 15.132 13.667 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 35.855 33.739 31.887 30.255 28.806 27.510 26.346 25.297 24.348 23.487 22.702 21.982 21.316 20.694 20.132 18.098 17.582 16.953 16.175 15.212 14.064 12.793 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 35.832 33.719 31.869 30.238 28.789 27.493 26.329 25.279 24.329 23.467 22.680 21.956 21.285 20.654 20.073 18.257 17.827 17.329 16.742 16.043 15.218 14.271 13.237 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 35.810 33.699 31.851 30.221 28.773 27.477 26.313 25.262 24.311 23.447 22.658 21.931 21.255 20.618 20.021 18.364 17.988 17.567 17.089 16.540 15.906 15.182 14.373 13.501 12.599 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 35.788 33.680 31.834 30.204 28.756 27.461 26.296 25.245 24.293 23.428 22.637 21.908 21.228 20.585 19.975 18.439 18.099 17.728 17.319 16.861 16.346 15.766 15.120 14.412 13.656 12.873 12.082 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 35.766 33.661 31.816 30.188 28.740 27.445 26.280 25.228 24.276 23.409 22.616 21.885 21.202 20.555 19.936 18.491 18.177 17.842 17.478 17.081 16.644 16.160 15.625 15.040 14.409 13.740 13.047 12.342 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 35.745 33.642 31.799 30.172 28.724 27.429 26.264 25.212 24.258 23.390 22.596 21.863 21.178 20.529 19.904 18.529 18.234 17.923 17.593 17.238 16.854 16.436 15.980 15.484 14.949 14.378 13.777 13.154 12.517 11.874 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 35.724 33.624 31.782 30.156 28.709 27.414 26.249 25.196 24.241 23.372 22.577 21.842 21.156 20.505 19.877 18.555 18.275 17.983 17.677 17.353 17.007 16.636 16.236 15.806 15.343 14.849 14.327 13.780 13.213 12.633 12.043 99999.999 99999.999 99999.999 99999.999 99999.999 35.703 33.605 31.765 30.140 28.693 27.399 26.233 25.180 24.225 23.355 22.558 21.822 21.135 20.484 19.855 18.572 18.304 18.027 17.740 17.438 17.121 16.784 16.426 16.044 15.636 15.203 14.744 14.262 13.758 13.238 12.704 12.160 11.607 99999.999 99999.999 99999.999 35.682 33.587 31.748 30.124 28.678 27.384 26.218 25.164 24.208 23.337 22.540 21.803 21.116 20.465 19.837 18.584 18.325 18.060 17.786 17.502 17.207 16.896 16.569 16.224 15.859 15.472 15.064 14.635 14.186 13.720 13.238 12.744 12.238 11.723 99999.999 99999.999 35.662 33.570 31.732 30.108 28.663 27.369 26.203 25.149 24.192 23.320 22.522 21.784 21.097 20.447 19.821 18.590 18.339 18.083 17.821 17.551 17.272 16.982 16.680 16.362 16.029 15.679 15.312 14.926 14.523 14.103 13.668 13.219 12.759 12.287 11.806 11.316 35.642 33.552 31.716 30.093 28.648 27.354 26.188 25.134 24.176 23.303 22.504 21.766 21.078 20.429 19.807 18.592 18.347 18.099 17.846 17.588 17.322 17.048 16.765 16.470 16.163 15.841 15.506 15.155 14.790 14.409 14.015 13.607 13.187 12.756 12.315 11.864 35.453 33.385 31.563 29.949 28.509 27.218 26.051 24.994 24.030 23.150 22.342 21.597 20.906 20.259 19.649 18.510 18.292 18.077 17.864 17.652 17.443 17.234 17.026 16.818 16.611 16.404 16.196 15.987 15.777 15.566 15.352 15.137 14.920 14.700 14.478 14.253 35.282 33.234 31.424 29.818 28.384 27.095 25.929 24.870 23.903 23.017 22.202 21.450 20.753 20.102 19.492 18.368 18.157 17.949 17.745 17.545 17.347 17.153 16.962 16.773 16.587 16.404 16.222 16.043 15.867 15.692 15.519 15.347 15.178 15.010 14.843 14.678 35.126 33.096 31.296 29.698 28.269 26.983 25.819 24.759 23.789 22.899 22.079 21.321 20.618 19.962 19.347 18.223 18.012 17.806 17.604 17.406 17.212 17.022 16.835 16.652 16.471 16.295 16.121 15.951 15.783 15.619 15.457 15.298 15.142 14.989 14.838 14.690 34.981 32.967 31.178 29.587 28.163 26.880 25.717 24.657 23.687 22.794 21.970 21.207 20.497 19.836 19.217 18.086 17.874 17.668 17.466 17.268 17.074 16.884 16.698 16.515 16.336 16.161 15.989 15.821 15.656 15.494 15.336 15.180 15.028 14.879 14.733 14.590 34.846 32.846 31.067 29.482 28.063 26.784 25.623 24.564 23.592 22.698 21.871 21.103 20.389 19.723 19.099 17.959 17.747 17.539 17.336 17.137 16.942 16.751 16.564 16.381 16.202 16.027 15.855 15.686 15.521 15.359 15.201 15.046 14.894 14.745 14.600 14.457 34.718 32.731 30.962 29.384 27.969 26.693 25.534 24.476 23.505 22.609 21.780 21.009 20.291 19.621 18.992 17.844 17.630 17.421 17.216 17.016 16.819 16.627 16.439 16.255 16.075 15.898 15.725 15.556 15.390 15.227 15.068 14.912 14.759 14.610 14.464 14.320 34.596 32.622 30.862 29.290 27.881 26.608 25.451 24.394 23.423 22.526 21.695 20.923 20.202 19.527 18.895 17.739 17.523 17.312 17.106 16.904 16.706 16.513 16.324 16.138 15.957 15.779 15.604 15.434 15.266 15.103 14.942 14.785 14.631 14.480 14.333 14.188 99999.999 32.517 30.766 29.201 27.796 26.526 25.372 24.316 23.345 22.449 21.617 20.842 20.119 19.442 18.805 17.642 17.425 17.213 17.005 16.802 16.603 16.408 16.217 16.030 15.847 15.668 15.492 15.320 15.152 14.987 14.825 14.666 14.511 14.359 14.210 14.064 U+3 U+3 P-T:All Charge = 3. Radius(Å) = 8.00 Alk. = 0.000 Ref: Shock07 5 0.625 1 0.375 6 1.000 30 -0.500 2 -0.375 4 14.074 13.187 12.513 11.983 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.074 13.187 12.513 11.983 11.560 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.073 13.186 12.513 11.983 11.559 11.219 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.071 13.184 12.511 11.981 11.558 11.218 10.946 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.067 13.181 12.509 11.979 11.555 11.215 10.944 10.731 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.062 13.177 12.504 11.975 11.552 11.212 10.941 10.727 10.565 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.055 13.170 12.498 11.969 11.546 11.207 10.935 10.722 10.560 10.445 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.044 13.160 12.489 11.961 11.538 11.199 10.928 10.714 10.552 10.436 10.367 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.029 13.147 12.477 11.950 11.528 11.188 10.917 10.704 10.541 10.424 10.354 10.334 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 14.008 13.129 12.461 11.935 11.513 11.175 10.904 10.690 10.527 10.409 10.337 10.314 10.344 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.982 13.106 12.440 11.915 11.494 11.156 10.886 10.672 10.508 10.389 10.315 10.287 10.311 10.389 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.948 13.077 12.413 11.890 11.471 11.133 10.863 10.649 10.484 10.364 10.287 10.254 10.269 10.340 10.464 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.922 13.054 12.392 11.870 11.452 11.115 10.845 10.631 10.466 10.345 10.265 10.229 10.238 10.301 10.444 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.885 13.021 12.363 11.843 11.426 11.090 10.820 10.606 10.440 10.318 10.235 10.194 10.195 10.245 10.383 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.848 12.989 12.333 11.815 11.400 11.065 10.795 10.581 10.415 10.291 10.206 10.160 10.153 10.192 10.311 8.935 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.812 12.957 12.304 11.788 11.374 11.040 10.771 10.557 10.390 10.265 10.178 10.128 10.114 10.141 10.240 9.659 9.326 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.776 12.926 12.276 11.762 11.349 11.016 10.747 10.533 10.366 10.239 10.150 10.096 10.076 10.092 10.171 9.809 9.679 9.472 9.209 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.740 12.894 12.247 11.735 11.324 10.991 10.723 10.509 10.342 10.214 10.123 10.066 10.040 10.047 10.107 9.856 9.791 9.691 9.548 9.377 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.704 12.863 12.219 11.709 11.299 10.967 10.700 10.486 10.318 10.190 10.097 10.036 10.005 10.004 10.047 9.869 9.831 9.776 9.698 9.595 9.476 9.367 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.669 12.833 12.191 11.683 11.274 10.944 10.677 10.463 10.295 10.166 10.071 10.008 9.973 9.964 9.992 9.865 9.842 9.810 9.764 9.703 9.626 9.541 9.460 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.634 12.802 12.163 11.657 11.250 10.920 10.654 10.440 10.272 10.142 10.046 9.981 9.941 9.927 9.942 9.852 9.838 9.819 9.791 9.754 9.706 9.648 9.585 9.524 9.473 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.599 12.772 12.136 11.631 11.226 10.897 10.631 10.418 10.249 10.119 10.022 9.954 9.912 9.892 9.897 9.835 9.827 9.815 9.798 9.775 9.745 9.708 9.664 9.616 9.569 9.528 9.496 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.564 12.742 12.108 11.606 11.202 10.874 10.609 10.396 10.226 10.096 9.998 9.929 9.883 9.859 9.856 9.814 9.810 9.803 9.794 9.780 9.762 9.738 9.709 9.675 9.638 9.602 9.568 9.539 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.530 12.712 12.081 11.581 11.178 10.851 10.587 10.374 10.204 10.073 9.974 9.904 9.856 9.829 9.820 9.792 9.790 9.787 9.782 9.775 9.764 9.750 9.731 9.709 9.683 9.655 9.626 9.598 9.572 9.548 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 13.496 12.682 12.055 11.556 11.155 10.829 10.565 10.352 10.183 10.051 9.951 9.879 9.830 9.800 9.787 9.769 9.769 9.768 9.766 9.763 9.758 9.750 9.739 9.725 9.708 9.689 9.667 9.644 9.621 9.597 9.573 99999.999 99999.999 99999.999 99999.999 99999.999 13.462 12.653 12.028 11.531 11.131 10.807 10.543 10.330 10.161 10.029 9.929 9.856 9.805 9.773 9.757 9.745 9.746 9.747 9.747 9.747 9.746 9.742 9.737 9.730 9.720 9.707 9.693 9.676 9.657 9.637 9.616 9.593 9.569 99999.999 99999.999 99999.999 13.429 12.624 12.002 11.507 11.108 10.784 10.522 10.309 10.140 10.007 9.906 9.833 9.781 9.748 9.730 9.721 9.723 9.725 9.727 9.728 9.730 9.730 9.729 9.726 9.722 9.715 9.706 9.695 9.682 9.667 9.650 9.631 9.610 9.585 99999.999 99999.999 13.396 12.595 11.975 11.483 11.085 10.763 10.500 10.288 10.119 9.986 9.885 9.810 9.758 9.723 9.704 9.697 9.699 9.702 9.705 9.708 9.711 9.714 9.716 9.717 9.716 9.714 9.710 9.704 9.696 9.686 9.674 9.660 9.643 9.623 9.600 9.573 13.363 12.566 11.949 11.459 11.063 10.741 10.479 10.267 10.098 9.965 9.863 9.788 9.735 9.700 9.680 9.673 9.675 9.678 9.682 9.686 9.691 9.695 9.699 9.703 9.706 9.707 9.707 9.705 9.702 9.697 9.689 9.680 9.668 9.652 9.634 9.613 13.042 12.289 11.699 11.227 10.845 10.533 10.278 10.070 9.902 9.768 9.662 9.582 9.523 9.481 9.455 9.440 9.441 9.445 9.449 9.455 9.463 9.471 9.480 9.491 9.502 9.515 9.528 9.541 9.555 9.570 9.584 9.599 9.613 9.627 9.641 9.655 12.739 12.027 11.463 11.009 10.641 10.339 10.092 9.889 9.723 9.589 9.482 9.399 9.336 9.290 9.259 9.232 9.232 9.233 9.236 9.240 9.245 9.252 9.260 9.269 9.279 9.291 9.303 9.317 9.331 9.347 9.363 9.380 9.398 9.416 9.436 9.455 12.449 11.777 11.238 10.803 10.448 10.156 9.917 9.719 9.557 9.424 9.317 9.233 9.167 9.118 9.083 9.048 9.046 9.045 9.045 9.047 9.051 9.055 9.061 9.068 9.076 9.086 9.096 9.107 9.120 9.134 9.148 9.164 9.180 9.198 9.216 9.235 12.169 11.538 11.023 10.605 10.263 9.982 9.750 9.559 9.400 9.270 9.164 9.079 9.012 8.961 8.923 8.881 8.878 8.875 8.874 8.875 8.876 8.879 8.883 8.888 8.894 8.901 8.910 8.919 8.930 8.941 8.954 8.967 8.981 8.997 9.013 9.030 11.898 11.306 10.816 10.415 10.086 9.815 9.591 9.406 9.252 9.125 9.021 8.936 8.869 8.816 8.776 8.729 8.725 8.721 8.719 8.718 8.718 8.719 8.721 8.725 8.729 8.735 8.742 8.749 8.758 8.768 8.778 8.790 8.802 8.816 8.830 8.845 11.633 11.080 10.615 10.231 9.915 9.654 9.438 9.259 9.110 8.987 8.885 8.801 8.734 8.681 8.640 8.589 8.583 8.579 8.576 8.573 8.572 8.573 8.574 8.576 8.579 8.584 8.589 8.595 8.602 8.610 8.619 8.629 8.640 8.652 8.664 8.678 11.375 10.860 10.419 10.052 9.749 9.499 9.291 9.118 8.974 8.854 8.755 8.673 8.606 8.553 8.512 8.459 8.452 8.447 8.443 8.440 8.438 8.437 8.438 8.439 8.441 8.444 8.449 8.454 8.460 8.467 8.474 8.483 8.492 8.503 8.514 8.526 99999.999 10.645 10.228 9.878 9.588 9.347 9.147 8.981 8.842 8.726 8.630 8.550 8.485 8.432 8.391 8.336 8.329 8.323 8.319 8.315 8.313 8.311 8.311 8.312 8.313 8.316 8.319 8.323 8.328 8.334 8.341 8.349 8.357 8.366 8.376 8.387 U+3 U+3 P-T:All Charge = 3. Radius(Å) = 8.00 Alk. = 0.000 Ref: Shock07 4 1.000 1 -0.750 31 1.000 30 -0.500 2 71.111 65.056 59.928 55.526 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 71.111 65.056 59.928 55.526 51.703 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 71.110 65.055 59.928 55.526 51.703 48.351 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 71.109 65.055 59.927 55.525 51.702 48.350 45.387 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 71.108 65.054 59.927 55.525 51.702 48.350 45.386 42.747 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 71.106 65.052 59.925 55.524 51.701 48.349 45.385 42.746 40.381 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 71.103 65.050 59.923 55.522 51.699 48.347 45.384 42.745 40.380 38.249 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 71.099 65.047 59.921 55.519 51.697 48.345 45.382 42.743 40.378 38.246 36.316 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 71.093 65.042 59.917 55.516 51.694 48.342 45.379 42.740 40.375 38.243 36.313 34.556 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 71.085 65.036 59.912 55.511 51.690 48.338 45.375 42.736 40.371 38.239 36.309 34.552 32.939 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 71.075 65.028 59.905 55.506 51.684 48.333 45.370 42.731 40.366 38.234 36.303 34.546 32.934 31.420 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 71.062 65.018 59.897 55.498 51.677 48.327 45.363 42.725 40.359 38.227 36.296 34.538 32.927 31.429 29.914 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 71.051 65.011 59.890 55.493 51.672 48.322 45.359 42.720 40.354 38.222 36.290 34.532 32.921 31.429 29.997 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 71.037 65.000 59.881 55.485 51.665 48.315 45.352 42.713 40.348 38.215 36.283 34.523 32.912 31.424 30.036 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 71.023 64.989 59.873 55.477 51.658 48.308 45.345 42.706 40.341 38.208 36.275 34.514 32.902 31.415 30.042 24.938 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 71.010 64.979 59.864 55.469 51.651 48.301 45.339 42.700 40.334 38.201 36.268 34.506 32.892 31.404 30.035 26.466 25.264 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 70.996 64.969 59.855 55.462 51.644 48.295 45.332 42.694 40.328 38.194 36.260 34.498 32.882 31.392 30.022 26.851 26.071 25.119 23.971 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 70.983 64.959 59.847 55.454 51.637 48.288 45.326 42.687 40.322 38.188 36.253 34.490 32.873 31.381 30.007 27.034 26.389 25.672 24.855 23.933 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 70.970 64.949 59.839 55.447 51.630 48.282 45.320 42.681 40.315 38.182 36.247 34.482 32.864 31.370 29.992 27.142 26.559 25.942 25.275 24.546 23.756 22.928 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 70.957 64.939 59.831 55.440 51.624 48.276 45.314 42.675 40.309 38.175 36.240 34.475 32.855 31.360 29.977 27.214 26.666 26.101 25.510 24.885 24.219 23.516 22.788 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 70.945 64.930 59.823 55.433 51.617 48.270 45.308 42.670 40.304 38.169 36.234 34.468 32.848 31.351 29.965 27.264 26.738 26.205 25.658 25.092 24.502 23.885 23.244 22.588 21.929 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 70.932 64.920 59.815 55.426 51.611 48.264 45.302 42.664 40.298 38.163 36.227 34.461 32.840 31.343 29.954 27.301 26.791 26.277 25.758 25.229 24.687 24.127 23.550 22.957 22.354 21.749 21.152 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 70.920 64.911 59.807 55.419 51.605 48.258 45.297 42.658 40.292 38.158 36.222 34.455 32.834 31.336 29.945 27.329 26.829 26.331 25.831 25.326 24.815 24.293 23.761 23.216 22.662 22.101 21.539 20.982 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 70.908 64.902 59.800 55.412 51.599 48.252 45.291 42.653 40.287 38.152 36.216 34.449 32.828 31.330 29.937 27.351 26.859 26.371 25.884 25.397 24.908 24.413 23.911 23.402 22.886 22.363 21.837 21.310 20.787 20.269 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 70.896 64.893 59.792 55.406 51.593 48.247 45.286 42.647 40.281 38.147 36.210 34.443 32.822 31.324 29.932 27.367 26.882 26.402 25.925 25.451 24.977 24.502 24.023 23.540 23.053 22.561 22.065 21.567 21.070 20.575 20.085 99999.999 99999.999 99999.999 99999.999 99999.999 70.884 64.884 59.785 55.399 51.587 48.241 45.281 42.642 40.276 38.141 36.205 34.438 32.817 31.319 29.928 27.380 26.900 26.426 25.958 25.493 25.031 24.570 24.108 23.645 23.179 22.711 22.240 21.768 21.295 20.823 20.353 19.887 19.426 99999.999 99999.999 99999.999 70.873 64.876 59.778 55.393 51.581 48.236 45.275 42.637 40.271 38.136 36.199 34.433 32.812 31.315 29.925 27.390 26.914 26.445 25.983 25.526 25.073 24.623 24.174 23.726 23.277 22.828 22.378 21.926 21.474 21.023 20.573 20.125 19.681 19.240 99999.999 99999.999 70.861 64.867 59.771 55.387 51.575 48.230 45.270 42.632 40.266 38.131 36.194 34.427 32.807 31.311 29.922 27.398 26.925 26.460 26.003 25.552 25.106 24.665 24.226 23.790 23.354 22.920 22.486 22.052 21.618 21.185 20.752 20.322 19.893 19.468 19.046 18.628 70.850 64.859 59.764 55.381 51.570 48.225 45.265 42.627 40.261 38.126 36.189 34.422 32.802 31.308 29.920 27.404 26.934 26.472 26.019 25.573 25.133 24.698 24.268 23.841 23.416 22.994 22.573 22.153 21.734 21.316 20.899 20.484 20.071 19.660 19.253 18.848 70.746 64.781 59.699 55.324 51.518 48.177 45.219 42.582 40.215 38.080 36.142 34.376 32.757 31.267 29.889 27.413 26.956 26.511 26.076 25.651 25.236 24.831 24.433 24.044 23.663 23.289 22.922 22.561 22.207 21.858 21.515 21.177 20.844 20.515 20.191 19.871 70.654 64.712 59.642 55.274 51.474 48.135 45.179 42.543 40.177 38.041 36.103 34.336 32.717 31.228 29.852 27.389 26.936 26.495 26.065 25.647 25.239 24.840 24.452 24.072 23.701 23.339 22.985 22.638 22.299 21.966 21.641 21.323 21.010 20.704 20.404 20.109 70.572 64.651 59.592 55.230 51.434 48.099 45.145 42.510 40.144 38.008 36.069 34.301 32.682 31.192 29.817 27.358 26.906 26.467 26.039 25.623 25.217 24.822 24.436 24.060 23.693 23.334 22.984 22.642 22.308 21.982 21.662 21.350 21.045 20.746 20.453 20.167 70.497 64.596 59.546 55.191 51.399 48.066 45.114 42.480 40.115 37.979 36.039 34.271 32.651 31.161 29.785 27.326 26.875 26.437 26.010 25.594 25.189 24.795 24.411 24.036 23.670 23.313 22.965 22.625 22.292 21.968 21.651 21.341 21.038 20.742 20.453 20.169 70.429 64.545 59.505 55.155 51.367 48.037 45.086 42.454 40.089 37.953 36.013 34.244 32.623 31.133 29.756 27.297 26.846 26.408 25.981 25.566 25.161 24.767 24.383 24.008 23.643 23.287 22.939 22.600 22.268 21.945 21.629 21.320 21.018 20.723 20.434 20.152 70.365 64.499 59.467 55.123 51.337 48.010 45.061 42.430 40.066 37.930 35.990 34.221 32.599 31.108 29.731 27.270 26.819 26.381 25.954 25.538 25.134 24.740 24.356 23.981 23.616 23.260 22.912 22.573 22.242 21.919 21.603 21.294 20.992 20.698 20.409 20.127 70.306 64.455 59.432 55.093 51.311 47.985 45.039 42.408 40.045 37.909 35.970 34.200 32.578 31.086 29.708 27.246 26.795 26.356 25.929 25.513 25.108 24.714 24.330 23.955 23.590 23.234 22.886 22.547 22.216 21.893 21.577 21.268 20.966 20.671 20.383 20.101 99999.999 64.414 59.399 55.065 51.286 47.963 45.017 42.388 40.025 37.890 35.951 34.181 32.558 31.066 29.687 27.224 26.772 26.333 25.906 25.490 25.085 24.691 24.306 23.932 23.566 23.210 22.862 22.523 22.191 21.868 21.552 21.243 20.941 20.646 20.358 20.075 UO+ UO+ P-T:All Charge = 1. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 5 -1.375 1 -0.375 4 1.000 30 0.375 6 0.500 2 28.941 25.895 23.486 21.533 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 28.941 25.895 23.486 21.533 19.923 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 28.940 25.895 23.486 21.533 19.923 18.582 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 28.940 25.895 23.486 21.532 19.923 18.581 17.452 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 28.939 25.894 23.485 21.532 19.923 18.581 17.452 16.494 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 28.937 25.893 23.485 21.531 19.922 18.581 17.452 16.494 15.677 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 28.934 25.891 23.483 21.531 19.922 18.580 17.452 16.494 15.677 14.976 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 28.931 25.889 23.482 21.529 19.921 18.580 17.451 16.494 15.677 14.976 14.372 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 28.925 25.886 23.479 21.528 19.920 18.579 17.451 16.494 15.677 14.977 14.372 13.850 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 28.918 25.881 23.476 21.525 19.918 18.578 17.450 16.493 15.677 14.977 14.373 13.851 13.407 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 28.909 25.876 23.472 21.522 19.916 18.576 17.449 16.493 15.677 14.977 14.374 13.853 13.407 13.057 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 28.897 25.868 23.467 21.519 19.913 18.574 17.447 16.492 15.677 14.978 14.376 13.855 13.409 13.043 12.865 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 28.888 25.863 23.463 21.516 19.910 18.572 17.446 16.491 15.677 14.979 14.377 13.857 13.411 13.038 12.777 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 28.875 25.854 23.457 21.511 19.907 18.570 17.444 16.490 15.677 14.979 14.379 13.860 13.415 13.038 12.731 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 28.861 25.846 23.451 21.507 19.904 18.567 17.443 16.489 15.676 14.980 14.380 13.863 13.419 13.042 12.719 14.919 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 28.848 25.837 23.445 21.502 19.900 18.565 17.441 16.488 15.676 14.980 14.381 13.866 13.424 13.047 12.720 13.338 14.027 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 28.835 25.829 23.439 21.498 19.897 18.562 17.439 16.487 15.676 14.980 14.383 13.869 13.428 13.053 12.727 12.939 13.192 13.642 14.317 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 28.821 25.821 23.433 21.493 19.893 18.559 17.437 16.486 15.675 14.980 14.384 13.871 13.432 13.059 12.737 12.748 12.863 13.070 13.398 13.854 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 28.808 25.812 23.427 21.489 19.890 18.557 17.435 16.485 15.674 14.980 14.385 13.873 13.435 13.065 12.747 12.633 12.684 12.789 12.961 13.216 13.552 13.944 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 28.794 25.804 23.421 21.484 19.886 18.554 17.433 16.483 15.674 14.980 14.385 13.875 13.439 13.070 12.757 12.556 12.571 12.622 12.717 12.864 13.069 13.329 13.632 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 28.781 25.795 23.415 21.480 19.883 18.551 17.431 16.482 15.673 14.980 14.386 13.876 13.441 13.074 12.765 12.500 12.493 12.512 12.562 12.647 12.774 12.944 13.154 13.396 13.655 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 28.767 25.787 23.409 21.475 19.879 18.548 17.429 16.481 15.672 14.980 14.386 13.877 13.443 13.077 12.771 12.458 12.436 12.434 12.455 12.503 12.580 12.691 12.835 13.009 13.209 13.424 13.646 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 28.754 25.778 23.403 21.470 19.876 18.546 17.427 16.479 15.671 14.980 14.387 13.878 13.445 13.079 12.775 12.425 12.392 12.375 12.377 12.400 12.445 12.516 12.614 12.738 12.886 13.054 13.237 13.428 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 28.740 25.770 23.397 21.466 19.872 18.543 17.425 16.478 15.671 14.980 14.387 13.879 13.446 13.081 12.778 12.399 12.358 12.330 12.318 12.323 12.346 12.390 12.455 12.542 12.651 12.779 12.924 13.081 13.248 13.420 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 28.727 25.761 23.391 21.461 19.868 18.540 17.423 16.476 15.670 14.979 14.387 13.880 13.447 13.082 12.779 12.378 12.330 12.295 12.272 12.264 12.271 12.295 12.337 12.397 12.475 12.572 12.684 12.811 12.949 13.096 13.249 99999.999 99999.999 99999.999 99999.999 99999.999 28.713 25.753 23.385 21.456 19.865 18.537 17.420 16.475 15.669 14.979 14.387 13.880 13.447 13.082 12.778 12.361 12.308 12.266 12.235 12.218 12.213 12.222 12.247 12.286 12.342 12.413 12.499 12.599 12.712 12.835 12.966 13.104 13.247 99999.999 99999.999 99999.999 28.699 25.744 23.378 21.452 19.861 18.534 17.418 16.473 15.668 14.978 14.387 13.880 13.448 13.081 12.777 12.347 12.290 12.242 12.206 12.180 12.166 12.164 12.175 12.200 12.238 12.289 12.355 12.433 12.523 12.624 12.734 12.853 12.978 13.109 99999.999 99999.999 28.686 25.735 23.372 21.447 19.857 18.531 17.416 16.471 15.666 14.978 14.387 13.880 13.448 13.081 12.775 12.335 12.274 12.223 12.181 12.150 12.128 12.118 12.118 12.131 12.155 12.191 12.240 12.300 12.371 12.453 12.545 12.645 12.753 12.867 12.987 13.112 28.672 25.727 23.366 21.442 19.853 18.528 17.414 16.470 15.665 14.977 14.387 13.880 13.447 13.080 12.773 12.325 12.261 12.207 12.161 12.124 12.097 12.080 12.072 12.075 12.088 12.112 12.147 12.193 12.249 12.315 12.390 12.473 12.565 12.664 12.768 12.879 28.535 25.640 23.303 21.394 19.815 18.497 17.389 16.451 15.652 14.969 14.383 13.880 13.447 13.078 12.763 12.278 12.201 12.131 12.067 12.009 11.957 11.910 11.869 11.833 11.802 11.777 11.757 11.742 11.731 11.726 11.725 11.729 11.738 11.751 11.768 11.790 28.396 25.552 23.240 21.344 19.775 18.465 17.363 16.430 15.636 14.957 14.376 13.876 13.446 13.078 12.763 12.268 12.188 12.113 12.044 11.981 11.922 11.868 11.819 11.774 11.733 11.696 11.663 11.634 11.608 11.586 11.567 11.552 11.539 11.530 11.523 11.519 28.257 25.463 23.175 21.294 19.735 18.432 17.335 16.407 15.617 14.943 14.365 13.869 13.443 13.077 12.763 12.267 12.186 12.110 12.040 11.975 11.914 11.858 11.805 11.757 11.713 11.673 11.636 11.602 11.572 11.544 11.519 11.498 11.478 11.462 11.447 11.435 28.117 25.374 23.110 21.243 19.693 18.397 17.306 16.383 15.598 14.927 14.353 13.861 13.437 13.074 12.762 12.268 12.187 12.112 12.041 11.975 11.914 11.857 11.804 11.755 11.710 11.668 11.630 11.594 11.562 11.533 11.506 11.482 11.461 11.441 11.424 11.409 27.976 25.284 23.044 21.192 19.652 18.362 17.277 16.358 15.577 14.910 14.339 13.850 13.430 13.069 12.760 12.269 12.189 12.114 12.043 11.978 11.916 11.860 11.807 11.758 11.712 11.670 11.631 11.596 11.563 11.533 11.506 11.481 11.459 11.439 11.421 11.405 27.836 25.195 22.978 21.140 19.609 18.327 17.247 16.332 15.555 14.891 14.324 13.838 13.420 13.062 12.755 12.269 12.189 12.115 12.045 11.980 11.919 11.862 11.810 11.761 11.716 11.674 11.635 11.600 11.567 11.538 11.510 11.486 11.463 11.443 11.425 11.409 27.695 25.105 22.912 21.088 19.567 18.291 17.216 16.306 15.532 14.872 14.307 13.824 13.410 13.054 12.750 12.267 12.188 12.114 12.045 11.981 11.921 11.865 11.812 11.764 11.719 11.678 11.640 11.605 11.572 11.543 11.516 11.491 11.469 11.449 11.432 11.416 99999.999 25.015 22.846 21.036 19.524 18.256 17.186 16.280 15.509 14.852 14.290 13.810 13.398 13.045 12.742 12.264 12.186 12.113 12.044 11.980 11.921 11.865 11.814 11.766 11.722 11.681 11.643 11.609 11.577 11.548 11.521 11.497 11.475 11.456 11.439 11.423 UO+ UO+ P-T:All Charge = 1. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 4 -1.000 1 -0.750 31 1.000 30 0.500 2 85.978 77.764 70.901 65.075 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 85.978 77.764 70.901 65.075 60.067 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 85.978 77.765 70.901 65.076 60.067 55.713 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 85.979 77.765 70.902 65.077 60.068 55.714 51.893 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 85.979 77.766 70.903 65.078 60.069 55.715 51.894 48.511 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 85.981 77.768 70.905 65.080 60.071 55.718 51.896 48.513 45.493 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 85.983 77.771 70.908 65.083 60.075 55.721 51.900 48.517 45.497 42.780 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 85.986 77.775 70.913 65.088 60.079 55.726 51.905 48.522 45.503 42.786 40.320 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 85.990 77.781 70.919 65.094 60.086 55.732 51.912 48.529 45.511 42.795 40.331 38.072 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 85.995 77.788 70.927 65.102 60.094 55.741 51.921 48.539 45.521 42.807 40.345 38.089 36.002 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 86.002 77.798 70.937 65.113 60.105 55.753 51.933 48.552 45.535 42.822 40.363 38.112 36.031 34.088 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 86.011 77.810 70.951 65.127 60.120 55.767 51.948 48.568 45.552 42.841 40.385 38.139 36.067 34.132 32.315 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 86.017 77.819 70.961 65.138 60.131 55.778 51.960 48.580 45.565 42.856 40.402 38.160 36.094 34.167 32.329 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 86.027 77.833 70.976 65.153 60.146 55.794 51.976 48.597 45.584 42.877 40.426 38.189 36.132 34.216 32.384 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 86.037 77.846 70.990 65.168 60.162 55.810 51.992 48.614 45.602 42.897 40.449 38.217 36.167 34.264 32.449 30.922 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 86.046 77.859 71.005 65.183 60.177 55.826 52.009 48.631 45.620 42.916 40.471 38.244 36.202 34.310 32.515 30.145 29.966 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 86.055 77.872 71.019 65.198 60.192 55.841 52.024 48.648 45.638 42.935 40.493 38.270 36.234 34.353 32.578 29.981 29.584 29.290 29.079 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 86.064 77.885 71.033 65.212 60.207 55.856 52.040 48.664 45.655 42.954 40.514 38.295 36.265 34.393 32.638 29.926 29.460 29.051 28.705 28.410 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 86.074 77.898 71.047 65.227 60.221 55.871 52.055 48.680 45.672 42.972 40.534 38.318 36.294 34.431 32.692 29.907 29.412 28.954 28.539 28.167 27.831 27.505 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 86.083 77.910 71.061 65.241 60.236 55.886 52.071 48.696 45.689 42.990 40.554 38.341 36.321 34.466 32.742 29.905 29.395 28.913 28.463 28.046 27.662 27.304 26.960 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 86.092 77.923 71.075 65.255 60.250 55.901 52.086 48.711 45.705 43.008 40.573 38.363 36.347 34.498 32.787 29.912 29.393 28.898 28.428 27.985 27.570 27.181 26.814 26.460 26.111 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 86.100 77.935 71.088 65.269 60.265 55.915 52.100 48.727 45.721 43.025 40.592 38.385 36.372 34.528 32.827 29.925 29.400 28.896 28.415 27.956 27.522 27.110 26.721 26.350 25.994 25.645 25.301 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 86.109 77.948 71.102 65.283 60.279 55.929 52.115 48.742 45.737 43.042 40.610 38.405 36.395 34.556 32.863 29.940 29.411 28.903 28.414 27.946 27.498 27.072 26.666 26.279 25.909 25.553 25.208 24.870 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 86.118 77.960 71.115 65.297 60.293 55.944 52.130 48.757 45.753 43.059 40.628 38.425 36.417 34.582 32.895 29.958 29.426 28.914 28.420 27.946 27.490 27.053 26.635 26.236 25.854 25.487 25.134 24.793 24.463 24.141 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 86.126 77.972 71.128 65.311 60.306 55.958 52.144 48.772 45.768 43.075 40.646 38.444 36.439 34.606 32.924 29.976 29.443 28.928 28.431 27.952 27.491 27.047 26.621 26.212 25.820 25.443 25.082 24.734 24.398 24.074 23.762 99999.999 99999.999 99999.999 99999.999 99999.999 86.135 77.984 71.142 65.324 60.320 55.972 52.158 48.786 45.783 43.091 40.663 38.462 36.459 34.628 32.949 29.996 29.462 28.945 28.446 27.964 27.498 27.049 26.617 26.201 25.801 25.417 25.047 24.692 24.350 24.020 23.703 23.398 23.105 99999.999 99999.999 99999.999 86.143 77.996 71.155 65.338 60.334 55.985 52.172 48.801 45.798 43.107 40.680 38.480 36.478 34.649 32.972 30.016 29.481 28.963 28.462 27.978 27.509 27.057 26.620 26.199 25.793 25.402 25.026 24.664 24.315 23.980 23.657 23.347 23.049 22.763 99999.999 99999.999 86.152 78.008 71.167 65.351 60.347 55.999 52.186 48.815 45.813 43.123 40.697 38.498 36.497 34.669 32.993 30.036 29.500 28.982 28.480 27.994 27.523 27.069 26.629 26.204 25.793 25.397 25.016 24.647 24.293 23.951 23.623 23.307 23.003 22.712 22.433 22.167 86.160 78.019 71.180 65.364 60.361 56.012 52.200 48.829 45.828 43.138 40.713 38.515 36.515 34.688 33.013 30.056 29.520 29.001 28.498 28.011 27.539 27.083 26.640 26.213 25.799 25.399 25.013 24.640 24.280 23.933 23.599 23.278 22.968 22.671 22.387 22.114 86.239 78.132 71.303 65.491 60.489 56.141 52.330 48.962 45.965 43.281 40.863 38.674 36.682 34.864 33.197 30.251 29.716 29.197 28.694 28.205 27.730 27.270 26.822 26.386 25.963 25.551 25.151 24.762 24.383 24.014 23.656 23.307 22.968 22.639 22.318 22.007 86.312 78.237 71.419 65.610 60.608 56.261 52.451 49.084 46.090 43.409 40.996 38.813 36.828 35.016 33.356 30.424 29.891 29.375 28.874 28.388 27.915 27.457 27.011 26.577 26.155 25.744 25.344 24.955 24.576 24.206 23.846 23.495 23.152 22.818 22.491 22.173 86.380 78.337 71.528 65.722 60.721 56.374 52.563 49.198 46.205 43.527 41.117 38.938 36.958 35.151 33.497 30.577 30.047 29.533 29.034 28.550 28.080 27.624 27.180 26.749 26.330 25.921 25.524 25.137 24.760 24.392 24.034 23.684 23.343 23.010 22.684 22.367 86.445 78.432 71.633 65.829 60.829 56.481 52.670 49.304 46.312 43.635 41.228 39.052 37.076 35.273 33.624 30.713 30.185 29.673 29.177 28.695 28.227 27.773 27.332 26.903 26.486 26.080 25.685 25.300 24.925 24.560 24.204 23.856 23.518 23.187 22.864 22.548 86.507 78.524 71.733 65.932 60.932 56.584 52.772 49.406 46.413 43.738 41.332 39.158 37.184 35.385 33.740 30.837 30.310 29.800 29.306 28.826 28.360 27.907 27.468 27.041 26.626 26.222 25.829 25.446 25.073 24.710 24.356 24.011 23.674 23.346 23.025 22.712 86.568 78.613 71.831 66.032 61.032 56.683 52.870 49.503 46.510 43.835 41.430 39.257 37.286 35.489 33.846 30.950 30.425 29.916 29.423 28.945 28.480 28.029 27.592 27.166 26.752 26.350 25.959 25.578 25.207 24.846 24.494 24.150 23.816 23.489 23.170 22.859 86.626 78.699 71.925 66.129 61.128 56.778 52.964 49.596 46.603 43.927 41.523 39.351 37.381 35.586 33.946 31.055 30.531 30.023 29.531 29.054 28.591 28.141 27.705 27.281 26.868 26.467 26.078 25.698 25.329 24.969 24.618 24.276 23.943 23.618 23.301 22.991 99999.999 78.784 72.018 66.223 61.222 56.871 53.056 49.687 46.693 44.017 41.612 39.440 37.471 35.678 34.039 31.152 30.629 30.123 29.632 29.155 28.693 28.245 27.809 27.386 26.975 26.575 26.187 25.808 25.440 25.081 24.732 24.391 24.059 23.736 23.420 23.111 UO+2 UO+2 P-T:All Charge = 2. Radius(Å) = 5.00 Alk. = 0.000 Ref: Shock07 4 -0.250 1 -0.250 4 1.000 30 0.250 6 1.292 1.380 1.516 1.671 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.292 1.380 1.516 1.671 1.835 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.291 1.379 1.516 1.671 1.835 2.002 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.290 1.379 1.515 1.671 1.834 2.001 2.170 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.289 1.377 1.514 1.669 1.833 2.000 2.169 2.338 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.286 1.375 1.512 1.668 1.832 1.999 2.168 2.337 2.507 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.282 1.372 1.509 1.665 1.829 1.997 2.165 2.335 2.505 2.677 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.276 1.367 1.505 1.662 1.826 1.993 2.162 2.332 2.502 2.674 2.849 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.268 1.361 1.500 1.657 1.821 1.989 2.158 2.327 2.497 2.669 2.844 3.026 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.257 1.352 1.493 1.650 1.815 1.983 2.152 2.322 2.492 2.663 2.837 3.018 3.210 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.243 1.341 1.483 1.642 1.807 1.976 2.145 2.314 2.484 2.655 2.828 3.007 3.196 3.400 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.225 1.327 1.471 1.631 1.797 1.966 2.136 2.305 2.474 2.645 2.817 2.994 3.179 3.378 3.603 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.211 1.316 1.461 1.622 1.789 1.959 2.128 2.298 2.467 2.637 2.808 2.984 3.166 3.362 3.587 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.191 1.300 1.448 1.610 1.778 1.948 2.118 2.287 2.457 2.626 2.796 2.970 3.149 3.339 3.557 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.171 1.285 1.434 1.598 1.767 1.937 2.108 2.277 2.446 2.615 2.784 2.956 3.132 3.317 3.526 3.492 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.151 1.269 1.421 1.586 1.756 1.927 2.097 2.267 2.436 2.604 2.773 2.943 3.116 3.296 3.496 3.657 3.642 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.131 1.254 1.408 1.574 1.745 1.916 2.087 2.257 2.426 2.594 2.762 2.930 3.101 3.277 3.468 3.682 3.715 3.730 3.736 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.111 1.238 1.394 1.562 1.734 1.906 2.077 2.247 2.416 2.584 2.751 2.918 3.086 3.258 3.443 3.684 3.730 3.769 3.799 3.824 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.092 1.223 1.381 1.551 1.723 1.896 2.068 2.238 2.406 2.573 2.740 2.906 3.073 3.241 3.419 3.677 3.730 3.778 3.822 3.860 3.896 3.937 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.072 1.207 1.368 1.539 1.712 1.886 2.058 2.228 2.397 2.564 2.729 2.894 3.059 3.225 3.397 3.668 3.723 3.776 3.826 3.873 3.916 3.958 4.003 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.053 1.192 1.355 1.527 1.702 1.876 2.048 2.218 2.387 2.554 2.719 2.883 3.047 3.210 3.377 3.657 3.714 3.769 3.823 3.874 3.922 3.969 4.015 4.062 4.113 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.033 1.177 1.342 1.516 1.691 1.866 2.038 2.209 2.378 2.544 2.709 2.872 3.034 3.196 3.359 3.645 3.703 3.760 3.815 3.868 3.920 3.970 4.019 4.067 4.116 4.167 4.220 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 1.014 1.162 1.330 1.504 1.681 1.856 2.029 2.200 2.368 2.535 2.699 2.862 3.023 3.182 3.342 3.634 3.692 3.749 3.805 3.860 3.914 3.966 4.017 4.067 4.117 4.166 4.216 4.267 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.995 1.147 1.317 1.493 1.670 1.846 2.019 2.190 2.359 2.525 2.689 2.852 3.012 3.170 3.327 3.622 3.680 3.738 3.794 3.850 3.905 3.959 4.012 4.063 4.114 4.164 4.214 4.263 4.313 4.362 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 0.975 1.132 1.304 1.482 1.660 1.836 2.010 2.181 2.350 2.516 2.680 2.841 3.001 3.158 3.313 3.610 3.668 3.726 3.783 3.839 3.895 3.950 4.004 4.056 4.108 4.159 4.209 4.259 4.308 4.356 4.403 99999.999 99999.999 99999.999 99999.999 99999.999 0.956 1.117 1.291 1.470 1.649 1.826 2.001 2.172 2.341 2.507 2.670 2.832 2.990 3.147 3.301 3.598 3.656 3.714 3.771 3.828 3.884 3.939 3.994 4.047 4.100 4.152 4.203 4.253 4.302 4.350 4.397 4.443 4.487 99999.999 99999.999 99999.999 0.937 1.102 1.279 1.459 1.639 1.817 1.991 2.163 2.332 2.498 2.661 2.822 2.980 3.136 3.289 3.586 3.645 3.702 3.760 3.816 3.873 3.928 3.983 4.037 4.091 4.143 4.195 4.246 4.296 4.344 4.392 4.438 4.482 4.525 99999.999 99999.999 0.918 1.088 1.266 1.448 1.629 1.807 1.982 2.154 2.323 2.489 2.652 2.813 2.971 3.126 3.278 3.575 3.633 3.691 3.748 3.805 3.861 3.917 3.972 4.026 4.080 4.133 4.186 4.237 4.287 4.337 4.385 4.432 4.477 4.520 4.562 4.601 0.899 1.073 1.254 1.437 1.619 1.798 1.973 2.145 2.314 2.480 2.643 2.803 2.961 3.116 3.268 3.564 3.622 3.679 3.736 3.793 3.849 3.905 3.960 4.015 4.069 4.123 4.175 4.227 4.278 4.328 4.377 4.424 4.470 4.515 4.557 4.598 0.714 0.929 1.132 1.329 1.520 1.705 1.885 2.060 2.230 2.396 2.558 2.717 2.872 3.024 3.172 3.460 3.516 3.572 3.628 3.683 3.738 3.792 3.846 3.900 3.954 4.007 4.060 4.112 4.164 4.216 4.267 4.318 4.368 4.417 4.466 4.515 0.533 0.790 1.015 1.225 1.425 1.617 1.802 1.980 2.152 2.319 2.481 2.639 2.792 2.942 3.088 3.370 3.425 3.480 3.534 3.588 3.641 3.694 3.747 3.799 3.851 3.902 3.953 4.004 4.055 4.105 4.156 4.205 4.255 4.304 4.353 4.401 0.356 0.655 0.901 1.124 1.334 1.533 1.722 1.904 2.078 2.247 2.409 2.567 2.720 2.868 3.013 3.291 3.345 3.399 3.452 3.504 3.557 3.608 3.660 3.711 3.761 3.812 3.861 3.911 3.960 4.009 4.058 4.106 4.155 4.202 4.250 4.297 0.183 0.522 0.790 1.027 1.245 1.451 1.646 1.831 2.008 2.178 2.342 2.500 2.652 2.800 2.944 3.220 3.273 3.326 3.378 3.430 3.481 3.532 3.583 3.633 3.682 3.731 3.780 3.829 3.877 3.925 3.972 4.020 4.067 4.113 4.160 4.206 0.012 0.393 0.681 0.931 1.159 1.372 1.571 1.760 1.940 2.112 2.277 2.436 2.589 2.737 2.880 3.154 3.207 3.259 3.311 3.362 3.413 3.463 3.513 3.562 3.611 3.659 3.708 3.755 3.803 3.850 3.896 3.943 3.989 4.034 4.080 4.125 -0.157 0.265 0.574 0.838 1.075 1.294 1.499 1.692 1.875 2.049 2.216 2.376 2.529 2.677 2.820 3.093 3.145 3.197 3.249 3.299 3.350 3.400 3.449 3.498 3.546 3.594 3.641 3.688 3.735 3.781 3.827 3.873 3.918 3.963 4.008 4.053 -0.324 0.139 0.469 0.746 0.993 1.218 1.428 1.625 1.811 1.988 2.156 2.317 2.472 2.620 2.763 3.035 3.088 3.139 3.191 3.241 3.291 3.341 3.389 3.438 3.486 3.533 3.580 3.627 3.673 3.719 3.765 3.810 3.854 3.899 3.943 3.987 99999.999 0.014 0.366 0.656 0.911 1.144 1.359 1.560 1.750 1.929 2.099 2.261 2.417 2.566 2.709 2.981 3.033 3.085 3.136 3.186 3.236 3.285 3.334 3.382 3.430 3.477 3.524 3.570 3.616 3.661 3.707 3.751 3.796 3.840 3.883 3.927 UO+2 UO+2 P-T:All Charge = 2. Radius(Å) = 5.00 Alk. = 0.000 Ref: Shock07 2 -0.500 31 1.000 30 39.317 35.959 33.126 30.700 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 39.317 35.959 33.126 30.700 28.597 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 39.316 35.959 33.126 30.700 28.597 26.756 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 39.316 35.959 33.126 30.700 28.597 26.756 25.130 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 39.316 35.959 33.126 30.700 28.597 26.756 25.130 23.683 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 39.315 35.959 33.126 30.700 28.598 26.757 25.131 23.683 22.385 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 39.314 35.958 33.126 30.700 28.598 26.757 25.131 23.683 22.385 21.213 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 39.313 35.958 33.126 30.701 28.598 26.758 25.131 23.684 22.386 21.214 20.149 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 39.311 35.958 33.126 30.701 28.599 26.758 25.132 23.685 22.387 21.215 20.150 19.174 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 39.308 35.957 33.126 30.702 28.600 26.759 25.133 23.686 22.388 21.216 20.152 19.177 18.273 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 39.305 35.956 33.126 30.702 28.601 26.760 25.134 23.687 22.389 21.218 20.154 19.180 18.279 17.421 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 39.300 35.955 33.127 30.703 28.602 26.762 25.136 23.689 22.391 21.220 20.156 19.183 18.285 17.438 16.570 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 39.297 35.954 33.127 30.704 28.603 26.763 25.137 23.690 22.393 21.222 20.158 19.186 18.289 17.447 16.622 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 39.292 35.953 33.127 30.705 28.604 26.764 25.139 23.692 22.395 21.224 20.161 19.189 18.293 17.458 16.659 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 39.287 35.951 33.127 30.706 28.605 26.766 25.141 23.694 22.397 21.226 20.163 19.192 18.298 17.465 16.680 14.160 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 39.283 35.950 33.127 30.707 28.607 26.768 25.143 23.696 22.399 21.228 20.166 19.195 18.302 17.472 16.693 14.862 14.267 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 39.278 35.949 33.128 30.707 28.608 26.769 25.144 23.698 22.401 21.231 20.168 19.198 18.305 17.477 16.702 15.044 14.643 14.161 13.577 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 39.273 35.948 33.128 30.708 28.609 26.771 25.146 23.699 22.403 21.233 20.171 19.200 18.308 17.481 16.709 15.135 14.795 14.423 14.004 13.528 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 39.269 35.946 33.128 30.709 28.611 26.772 25.148 23.701 22.405 21.235 20.173 19.203 18.311 17.485 16.715 15.193 14.882 14.556 14.207 13.828 13.416 12.978 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 39.264 35.945 33.128 30.710 28.612 26.774 25.149 23.703 22.406 21.237 20.175 19.206 18.314 17.489 16.720 15.234 14.939 14.637 14.323 13.994 13.645 13.275 12.889 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 39.260 35.944 33.128 30.711 28.613 26.775 25.151 23.705 22.408 21.239 20.177 19.208 18.317 17.493 16.725 15.265 14.981 14.693 14.400 14.099 13.786 13.460 13.121 12.772 12.417 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 39.255 35.943 33.129 30.712 28.615 26.777 25.153 23.707 22.410 21.241 20.179 19.210 18.320 17.497 16.730 15.290 15.013 14.735 14.455 14.171 13.881 13.583 13.276 12.961 12.639 12.314 11.990 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 39.251 35.942 33.129 30.713 28.616 26.778 25.154 23.708 22.412 21.243 20.182 19.213 18.323 17.500 16.734 15.310 15.038 14.767 14.497 14.224 13.949 13.670 13.385 13.095 12.799 12.499 12.197 11.896 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 39.246 35.940 33.129 30.714 28.617 26.780 25.156 23.710 22.414 21.245 20.184 19.215 18.326 17.504 16.739 15.327 15.059 14.793 14.529 14.266 14.001 13.734 13.465 13.192 12.916 12.636 12.354 12.071 11.789 11.509 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 39.242 35.939 33.129 30.715 28.618 26.781 25.157 23.712 22.416 21.246 20.186 19.217 18.329 17.507 16.743 15.342 15.077 14.815 14.556 14.298 14.041 13.784 13.526 13.266 13.004 12.740 12.474 12.208 11.941 11.675 11.411 99999.999 99999.999 99999.999 99999.999 99999.999 39.237 35.938 33.129 30.716 28.620 26.783 25.159 23.713 22.417 21.248 20.188 19.220 18.331 17.511 16.748 15.354 15.092 14.834 14.578 14.325 14.074 13.824 13.574 13.324 13.073 12.821 12.568 12.315 12.061 11.807 11.556 11.306 11.059 99999.999 99999.999 99999.999 39.233 35.937 33.130 30.716 28.621 26.784 25.161 23.715 22.419 21.250 20.190 19.222 18.334 17.514 16.752 15.366 15.105 14.849 14.597 14.348 14.101 13.857 13.613 13.370 13.128 12.885 12.643 12.400 12.157 11.915 11.673 11.434 11.196 10.961 99999.999 99999.999 39.229 35.936 33.130 30.717 28.622 26.786 25.162 23.717 22.421 21.252 20.192 19.224 18.337 17.518 16.757 15.375 15.117 14.863 14.613 14.367 14.124 13.884 13.645 13.408 13.173 12.937 12.703 12.469 12.235 12.002 11.770 11.539 11.310 11.084 10.859 10.638 39.224 35.935 33.130 30.718 28.623 26.787 25.164 23.718 22.423 21.254 20.194 19.226 18.339 17.521 16.761 15.384 15.127 14.875 14.628 14.384 14.144 13.907 13.673 13.440 13.210 12.980 12.752 12.525 12.299 12.074 11.850 11.627 11.406 11.187 10.970 10.755 39.183 35.924 33.132 30.727 28.635 26.801 25.179 23.734 22.439 21.271 20.212 19.246 18.362 17.547 16.794 15.442 15.193 14.949 14.712 14.480 14.253 14.032 13.815 13.602 13.394 13.190 12.989 12.792 12.598 12.408 12.221 12.036 11.855 11.676 11.499 11.326 39.143 35.914 33.134 30.735 28.647 26.815 25.194 23.750 22.455 21.287 20.228 19.263 18.380 17.568 16.817 15.475 15.228 14.988 14.754 14.526 14.303 14.086 13.874 13.668 13.465 13.268 13.074 12.885 12.700 12.519 12.341 12.167 11.996 11.829 11.665 11.504 39.105 35.904 33.136 30.743 28.658 26.828 25.208 23.764 22.470 21.302 20.244 19.279 18.396 17.585 16.836 15.498 15.252 15.014 14.781 14.555 14.334 14.119 13.910 13.705 13.506 13.311 13.120 12.934 12.752 12.575 12.401 12.231 12.064 11.901 11.742 11.585 39.068 35.895 33.138 30.751 28.669 26.840 25.221 23.779 22.484 21.317 20.258 19.294 18.411 17.600 16.852 15.516 15.272 15.033 14.802 14.576 14.357 14.143 13.934 13.731 13.533 13.339 13.150 12.966 12.786 12.609 12.437 12.269 12.105 11.944 11.786 11.632 39.033 35.886 33.140 30.758 28.680 26.852 25.235 23.792 22.498 21.331 20.273 19.308 18.425 17.615 16.867 15.532 15.288 15.050 14.819 14.594 14.375 14.162 13.954 13.751 13.553 13.361 13.172 12.989 12.809 12.634 12.463 12.296 12.132 11.972 11.816 11.663 38.998 35.877 33.142 30.766 28.690 26.864 25.248 23.806 22.512 21.345 20.286 19.322 18.439 17.628 16.881 15.547 15.302 15.065 14.834 14.609 14.391 14.178 13.970 13.768 13.570 13.378 13.190 13.007 12.828 12.654 12.483 12.316 12.153 11.994 11.838 11.686 38.964 35.868 33.144 30.773 28.700 26.876 25.260 23.819 22.526 21.358 20.300 19.335 18.453 17.642 16.894 15.560 15.316 15.079 14.848 14.623 14.405 14.192 13.984 13.782 13.585 13.393 13.206 13.023 12.844 12.670 12.499 12.333 12.170 12.011 11.856 11.704 99999.999 35.860 33.146 30.780 28.710 26.888 25.273 23.832 22.539 21.372 20.313 19.348 18.466 17.655 16.907 15.573 15.329 15.091 14.861 14.636 14.418 14.205 13.997 13.795 13.599 13.407 13.219 13.036 12.858 12.684 12.514 12.347 12.185 12.026 11.871 11.719 UOH+2 U(OH)+2 P-T:All Charge = 2. Radius(Å) = 5.00 Alk. = 0.000 Ref: Shock07 5 -0.375 1 -0.375 4 1.000 30 0.375 6 0.500 2 21.454 19.372 17.716 16.368 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 21.454 19.372 17.716 16.368 15.253 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 21.453 19.371 17.716 16.368 15.253 14.321 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 21.452 19.371 17.716 16.368 15.253 14.321 13.535 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 21.451 19.370 17.715 16.367 15.252 14.320 13.535 12.870 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 21.449 19.369 17.714 16.366 15.251 14.319 13.534 12.869 12.304 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 21.446 19.366 17.712 16.365 15.250 14.318 13.533 12.868 12.303 11.823 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 21.441 19.363 17.710 16.363 15.248 14.317 13.532 12.866 12.301 11.821 11.416 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 21.435 19.359 17.707 16.360 15.246 14.314 13.529 12.864 12.299 11.819 11.413 11.076 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 21.427 19.354 17.702 16.356 15.243 14.311 13.526 12.861 12.296 11.815 11.409 11.070 10.801 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 21.416 19.346 17.697 16.352 15.238 14.307 13.523 12.858 12.292 11.811 11.404 11.063 10.789 10.605 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 21.402 19.337 17.689 16.345 15.233 14.302 13.518 12.853 12.287 11.805 11.397 11.054 10.776 10.574 10.539 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 21.391 19.329 17.683 16.341 15.229 14.298 13.514 12.849 12.283 11.801 11.392 11.048 10.767 10.556 10.460 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 21.375 19.319 17.675 16.334 15.222 14.293 13.509 12.844 12.278 11.795 11.385 11.040 10.755 10.535 10.398 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 21.360 19.308 17.667 16.327 15.216 14.287 13.503 12.838 12.272 11.789 11.379 11.032 10.745 10.517 10.359 11.663 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 21.344 19.297 17.659 16.320 15.210 14.281 13.498 12.833 12.267 11.784 11.372 11.025 10.735 10.503 10.332 10.657 11.099 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 21.328 19.287 17.650 16.313 15.204 14.276 13.493 12.828 12.261 11.778 11.366 11.017 10.726 10.490 10.310 10.396 10.560 10.855 11.320 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 21.313 19.276 17.642 16.306 15.198 14.270 13.487 12.823 12.256 11.773 11.360 11.010 10.717 10.478 10.293 10.262 10.339 10.476 10.696 11.014 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 21.297 19.265 17.634 16.299 15.192 14.265 13.482 12.817 12.251 11.767 11.354 11.004 10.709 10.468 10.278 10.175 10.211 10.283 10.400 10.575 10.813 11.105 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 21.281 19.255 17.626 16.292 15.186 14.259 13.477 12.812 12.246 11.762 11.349 10.997 10.701 10.458 10.264 10.112 10.125 10.162 10.229 10.331 10.475 10.662 10.889 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 21.266 19.244 17.618 16.285 15.180 14.254 13.472 12.807 12.241 11.757 11.343 10.991 10.694 10.448 10.252 10.063 10.062 10.077 10.114 10.176 10.266 10.388 10.541 10.724 10.927 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 21.250 19.234 17.609 16.278 15.174 14.248 13.466 12.802 12.236 11.751 11.337 10.984 10.687 10.439 10.240 10.024 10.012 10.013 10.031 10.067 10.125 10.205 10.310 10.439 10.590 10.759 10.938 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 21.234 19.223 17.601 16.271 15.168 14.243 13.461 12.797 12.231 11.746 11.332 10.978 10.679 10.431 10.229 9.991 9.971 9.963 9.967 9.986 10.022 10.075 10.147 10.239 10.350 10.479 10.620 10.772 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 21.219 19.213 17.593 16.265 15.162 14.237 13.456 12.792 12.226 11.741 11.326 10.972 10.672 10.422 10.218 9.962 9.937 9.921 9.916 9.923 9.943 9.977 10.027 10.092 10.174 10.271 10.382 10.504 10.634 10.771 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 21.203 19.202 17.585 16.258 15.156 14.232 13.451 12.787 12.221 11.736 11.321 10.966 10.666 10.414 10.208 9.938 9.907 9.885 9.873 9.871 9.880 9.901 9.934 9.980 10.040 10.113 10.199 10.296 10.402 10.516 10.636 99999.999 99999.999 99999.999 99999.999 99999.999 21.188 19.192 17.577 16.251 15.150 14.226 13.446 12.782 12.216 11.731 11.316 10.961 10.659 10.406 10.198 9.916 9.881 9.855 9.837 9.828 9.828 9.839 9.860 9.892 9.936 9.990 10.056 10.133 10.219 10.313 10.413 10.519 10.628 99999.999 99999.999 99999.999 21.172 19.181 17.568 16.244 15.144 14.221 13.441 12.777 12.211 11.726 11.310 10.955 10.652 10.398 10.188 9.896 9.859 9.829 9.806 9.791 9.785 9.788 9.799 9.820 9.851 9.892 9.943 10.003 10.072 10.149 10.232 10.322 10.416 10.514 99999.999 99999.999 21.156 19.170 17.560 16.237 15.138 14.215 13.435 12.772 12.206 11.721 11.305 10.949 10.646 10.390 10.178 9.878 9.838 9.805 9.779 9.759 9.748 9.744 9.748 9.761 9.782 9.812 9.850 9.897 9.952 10.015 10.084 10.159 10.240 10.324 10.412 10.503 21.141 19.160 17.552 16.230 15.132 14.210 13.430 12.768 12.201 11.716 11.300 10.944 10.640 10.383 10.169 9.862 9.820 9.784 9.754 9.731 9.715 9.706 9.705 9.710 9.724 9.745 9.773 9.810 9.853 9.904 9.961 10.024 10.092 10.165 10.241 10.321 20.986 19.055 17.471 16.163 15.073 14.156 13.380 12.720 12.155 11.670 11.252 10.893 10.584 10.320 10.095 9.748 9.694 9.644 9.599 9.558 9.521 9.489 9.461 9.436 9.416 9.400 9.387 9.378 9.373 9.371 9.373 9.378 9.387 9.398 9.413 9.430 20.832 18.951 17.391 16.096 15.014 14.103 13.332 12.674 12.110 11.626 11.208 10.848 10.537 10.269 10.039 9.675 9.616 9.561 9.510 9.463 9.419 9.380 9.343 9.310 9.280 9.253 9.229 9.207 9.189 9.173 9.160 9.149 9.141 9.134 9.130 9.128 20.679 18.848 17.311 16.030 14.957 14.052 13.284 12.629 12.067 11.584 11.167 10.807 10.495 10.225 9.992 9.619 9.558 9.500 9.447 9.396 9.350 9.306 9.266 9.228 9.194 9.162 9.133 9.107 9.083 9.061 9.041 9.024 9.009 8.996 8.984 8.974 20.527 18.746 17.232 15.964 14.900 14.001 13.237 12.585 12.026 11.544 11.128 10.767 10.455 10.185 9.950 9.573 9.510 9.451 9.395 9.344 9.295 9.249 9.207 9.167 9.131 9.096 9.065 9.035 9.008 8.984 8.961 8.940 8.922 8.905 8.890 8.876 20.376 18.644 17.154 15.900 14.844 13.951 13.191 12.542 11.985 11.505 11.090 10.730 10.418 10.147 9.912 9.532 9.468 9.408 9.352 9.299 9.249 9.202 9.159 9.118 9.079 9.044 9.011 8.980 8.951 8.924 8.900 8.877 8.857 8.838 8.821 8.805 20.225 18.543 17.076 15.835 14.788 13.901 13.146 12.500 11.945 11.467 11.053 10.694 10.382 10.111 9.876 9.494 9.430 9.370 9.313 9.259 9.209 9.161 9.117 9.075 9.036 8.999 8.965 8.933 8.903 8.876 8.850 8.826 8.805 8.785 8.766 8.749 20.074 18.442 16.999 15.772 14.733 13.852 13.101 12.459 11.906 11.429 11.017 10.659 10.348 10.077 9.842 9.459 9.395 9.334 9.277 9.223 9.172 9.124 9.079 9.037 8.997 8.960 8.925 8.893 8.862 8.834 8.808 8.783 8.760 8.740 8.720 8.703 99999.999 18.342 16.922 15.709 14.679 13.804 13.058 12.418 11.868 11.393 10.982 10.625 10.315 10.045 9.810 9.427 9.362 9.301 9.244 9.190 9.139 9.090 9.045 9.002 8.962 8.925 8.889 8.856 8.826 8.797 8.770 8.745 8.722 8.700 8.681 8.662 UOH+2 U(OH)+2 P-T:All Charge = 2. Radius(Å) = 5.00 Alk. = 0.000 Ref: Shock07 3 -0.750 31 1.000 30 0.500 2 78.491 71.240 65.131 59.911 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 78.491 71.240 65.131 59.911 55.396 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 78.491 71.241 65.132 59.911 55.397 51.453 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 78.491 71.241 65.132 59.912 55.397 51.453 47.976 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 78.492 71.242 65.133 59.913 55.399 51.454 47.977 44.886 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 78.493 71.244 65.135 59.915 55.400 51.456 47.979 44.888 42.120 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 78.494 71.246 65.137 59.917 55.403 51.459 47.981 44.891 42.123 39.627 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 78.497 71.249 65.141 59.921 55.407 51.463 47.985 44.895 42.127 39.632 37.365 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 78.499 71.254 65.146 59.926 55.412 51.468 47.991 44.900 42.133 39.638 37.372 35.298 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 78.503 71.260 65.153 59.933 55.419 51.475 47.998 44.907 42.140 39.646 37.380 35.308 33.396 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 78.509 71.268 65.162 59.942 55.428 51.484 48.007 44.916 42.150 39.656 37.392 35.322 33.413 31.636 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 78.515 71.278 65.173 59.954 55.440 51.496 48.019 44.928 42.162 39.669 37.406 35.339 33.434 31.663 29.989 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 78.520 71.286 65.182 59.963 55.449 51.505 48.028 44.938 42.172 39.679 37.417 35.351 33.450 31.684 30.012 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 78.528 71.297 65.194 59.976 55.462 51.517 48.040 44.951 42.185 39.693 37.432 35.369 33.472 31.713 30.051 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 78.535 71.308 65.206 59.988 55.474 51.530 48.053 44.963 42.198 39.707 37.447 35.386 33.493 31.740 30.090 27.666 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 78.542 71.319 65.218 60.001 55.487 51.543 48.066 44.976 42.211 39.720 37.462 35.403 33.513 31.766 30.127 27.465 27.037 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 78.549 71.330 65.230 60.013 55.499 51.555 48.078 44.988 42.224 39.733 37.476 35.419 33.532 31.790 30.161 27.438 26.952 26.502 26.082 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 78.556 71.340 65.242 60.025 55.511 51.567 48.090 45.001 42.236 39.746 37.490 35.434 33.550 31.813 30.193 27.439 26.936 26.457 26.003 25.570 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 78.563 71.351 65.254 60.037 55.523 51.579 48.102 45.013 42.249 39.759 37.504 35.449 33.568 31.834 30.223 27.449 26.939 26.448 25.978 25.526 25.092 24.667 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 78.570 71.362 65.265 60.049 55.535 51.591 48.114 45.025 42.261 39.772 37.517 35.464 33.584 31.854 30.250 27.462 26.949 26.453 25.974 25.513 25.068 24.637 24.217 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 78.576 71.372 65.277 60.061 55.547 51.603 48.126 45.037 42.273 39.784 37.530 35.478 33.600 31.873 30.274 27.476 26.962 26.463 25.981 25.514 25.062 24.625 24.201 23.788 23.383 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 78.583 71.382 65.289 60.073 55.559 51.615 48.138 45.048 42.285 39.796 37.543 35.492 33.615 31.891 30.297 27.491 26.976 26.476 25.991 25.521 25.066 24.624 24.196 23.780 23.375 22.980 22.593 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 78.590 71.393 65.300 60.084 55.571 51.626 48.149 45.060 42.296 39.808 37.555 35.505 33.630 31.907 30.317 27.506 26.990 26.490 26.004 25.532 25.075 24.630 24.199 23.780 23.373 22.977 22.591 22.215 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 78.596 71.403 65.311 60.096 55.582 51.638 48.161 45.072 42.308 39.820 37.568 35.518 33.644 31.923 30.336 27.521 27.005 26.505 26.018 25.546 25.086 24.640 24.207 23.786 23.377 22.979 22.592 22.216 21.849 21.493 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 78.603 71.413 65.322 60.107 55.594 51.649 48.172 45.083 42.319 39.832 37.580 35.530 33.657 31.938 30.353 27.536 27.020 26.519 26.033 25.560 25.100 24.653 24.218 23.795 23.385 22.985 22.597 22.219 21.852 21.495 21.148 99999.999 99999.999 99999.999 99999.999 99999.999 78.609 71.423 65.333 60.119 55.605 51.661 48.183 45.094 42.331 39.843 37.592 35.543 33.670 31.952 30.368 27.550 27.035 26.534 26.047 25.574 25.114 24.666 24.231 23.807 23.395 22.994 22.604 22.225 21.857 21.498 21.150 20.813 20.486 99999.999 99999.999 99999.999 78.616 71.433 65.344 60.130 55.617 51.672 48.194 45.105 42.342 39.855 37.603 35.555 33.683 31.965 30.383 27.565 27.050 26.549 26.062 25.589 25.128 24.680 24.244 23.820 23.407 23.005 22.614 22.234 21.864 21.504 21.155 20.816 20.487 20.168 99999.999 99999.999 78.622 71.443 65.355 60.141 55.628 51.683 48.205 45.116 42.353 39.866 37.615 35.567 33.695 31.978 30.396 27.579 27.064 26.563 26.077 25.603 25.143 24.695 24.258 23.834 23.420 23.018 22.626 22.245 21.874 21.513 21.162 20.821 20.490 20.169 19.858 19.558 78.629 71.453 65.366 60.153 55.639 51.694 48.216 45.127 42.364 39.877 37.626 35.578 33.707 31.991 30.409 27.593 27.078 26.578 26.091 25.618 25.158 24.709 24.273 23.848 23.434 23.031 22.639 22.257 21.885 21.523 21.171 20.828 20.496 20.173 19.860 19.556 78.690 71.547 65.471 60.260 55.746 51.800 48.321 45.231 42.468 39.982 37.733 35.687 33.819 32.106 30.529 27.721 27.208 26.710 26.225 25.754 25.295 24.848 24.414 23.990 23.577 23.174 22.781 22.398 22.025 21.660 21.304 20.956 20.617 20.286 19.962 19.647 78.748 71.637 65.570 60.361 55.847 51.900 48.419 45.328 42.564 40.078 37.829 35.785 33.918 32.207 30.633 27.831 27.320 26.823 26.340 25.870 25.413 24.968 24.535 24.113 23.702 23.301 22.910 22.529 22.156 21.793 21.438 21.092 20.753 20.422 20.099 19.782 78.803 71.722 65.664 60.458 55.943 51.994 48.512 45.419 42.654 40.167 37.919 35.875 34.009 32.299 30.726 27.929 27.418 26.922 26.440 25.972 25.516 25.072 24.641 24.220 23.810 23.411 23.021 22.641 22.271 21.909 21.556 21.210 20.873 20.544 20.221 19.906 78.855 71.804 65.755 60.550 56.035 52.085 48.601 45.506 42.740 40.252 38.003 35.959 34.093 32.384 30.812 28.018 27.508 27.012 26.531 26.063 25.608 25.166 24.735 24.315 23.906 23.508 23.120 22.741 22.371 22.011 21.659 21.315 20.979 20.650 20.329 20.015 78.907 71.883 65.843 60.640 56.124 52.172 48.686 45.590 42.822 40.333 38.082 36.038 34.172 32.463 30.892 28.099 27.590 27.095 26.614 26.147 25.692 25.250 24.820 24.401 23.993 23.595 23.208 22.830 22.461 22.101 21.750 21.407 21.072 20.745 20.425 20.112 78.957 71.961 65.928 60.727 56.211 52.257 48.769 45.671 42.901 40.410 38.158 36.113 34.247 32.538 30.967 28.175 27.666 27.171 26.691 26.224 25.770 25.328 24.899 24.480 24.073 23.676 23.289 22.911 22.543 22.184 21.833 21.491 21.157 20.830 20.511 20.199 79.006 72.037 66.012 60.812 56.295 52.339 48.849 45.749 42.977 40.485 38.232 36.186 34.319 32.610 31.038 28.247 27.738 27.243 26.763 26.296 25.843 25.401 24.972 24.554 24.146 23.750 23.363 22.986 22.619 22.260 21.910 21.568 21.234 20.908 20.590 20.278 99999.999 72.111 66.093 60.895 56.377 52.420 48.928 45.825 43.052 40.558 38.303 36.256 34.388 32.678 31.106 28.315 27.806 27.311 26.831 26.365 25.911 25.470 25.040 24.622 24.216 23.819 23.433 23.056 22.689 22.330 21.981 21.639 21.306 20.980 20.662 20.351 U(OH)+3 U(OH)+3 P-T:All Charge = 3. Radius(Å) = 8.00 Alk. = 0.000 Ref: Shock07 4 0.750 1 1.000 30 0.250 6 -0.250 4 -0.635 -0.086 0.382 0.782 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.635 -0.086 0.382 0.782 1.129 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.636 -0.086 0.381 0.782 1.128 1.434 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.636 -0.087 0.381 0.781 1.128 1.434 1.708 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.637 -0.088 0.380 0.781 1.127 1.433 1.707 1.957 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.639 -0.089 0.379 0.780 1.127 1.432 1.706 1.956 2.190 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.642 -0.091 0.378 0.778 1.125 1.431 1.704 1.954 2.188 2.411 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.646 -0.093 0.376 0.776 1.123 1.429 1.702 1.952 2.185 2.407 2.628 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.651 -0.097 0.373 0.774 1.121 1.426 1.699 1.948 2.181 2.402 2.622 2.848 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.658 -0.102 0.369 0.770 1.117 1.422 1.695 1.944 2.175 2.396 2.613 2.836 3.072 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.667 -0.108 0.364 0.766 1.113 1.417 1.690 1.938 2.168 2.387 2.602 2.821 3.051 3.295 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.679 -0.116 0.357 0.760 1.107 1.411 1.683 1.930 2.159 2.376 2.588 2.802 3.025 3.265 3.502 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.688 -0.123 0.352 0.755 1.102 1.407 1.678 1.924 2.152 2.368 2.577 2.787 3.005 3.240 3.508 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.702 -0.132 0.345 0.749 1.096 1.400 1.671 1.916 2.143 2.356 2.563 2.768 2.978 3.202 3.473 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.715 -0.140 0.338 0.742 1.090 1.394 1.664 1.908 2.134 2.345 2.549 2.749 2.952 3.166 3.425 2.042 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.728 -0.149 0.330 0.736 1.084 1.387 1.657 1.900 2.125 2.334 2.535 2.731 2.928 3.131 3.373 2.950 2.573 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.741 -0.158 0.323 0.729 1.077 1.381 1.650 1.893 2.116 2.324 2.522 2.714 2.904 3.099 3.323 3.155 3.030 2.802 2.482 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.754 -0.167 0.316 0.723 1.071 1.375 1.643 1.885 2.107 2.314 2.510 2.698 2.883 3.068 3.276 3.236 3.190 3.097 2.944 2.741 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.767 -0.176 0.309 0.717 1.065 1.369 1.637 1.878 2.099 2.304 2.498 2.683 2.862 3.040 3.232 3.274 3.263 3.226 3.156 3.049 2.911 2.769 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.780 -0.185 0.302 0.710 1.059 1.363 1.630 1.871 2.091 2.294 2.486 2.668 2.843 3.014 3.193 3.292 3.299 3.291 3.263 3.210 3.132 3.036 2.933 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.793 -0.193 0.295 0.704 1.053 1.357 1.624 1.864 2.083 2.285 2.475 2.655 2.826 2.991 3.158 3.298 3.317 3.325 3.320 3.298 3.259 3.203 3.133 3.057 2.986 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.805 -0.202 0.288 0.698 1.048 1.351 1.618 1.857 2.075 2.276 2.464 2.641 2.809 2.969 3.127 3.298 3.324 3.342 3.351 3.349 3.333 3.305 3.263 3.212 3.156 3.100 3.049 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.818 -0.211 0.281 0.692 1.042 1.345 1.611 1.850 2.067 2.267 2.454 2.629 2.794 2.950 3.100 3.294 3.324 3.349 3.367 3.377 3.377 3.368 3.347 3.317 3.279 3.236 3.192 3.149 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.831 -0.219 0.274 0.686 1.036 1.339 1.605 1.843 2.059 2.258 2.444 2.617 2.780 2.933 3.077 3.286 3.321 3.350 3.375 3.392 3.403 3.406 3.401 3.387 3.365 3.337 3.304 3.269 3.232 3.195 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -0.843 -0.228 0.268 0.680 1.030 1.333 1.599 1.837 2.052 2.250 2.434 2.606 2.767 2.917 3.057 3.278 3.314 3.347 3.376 3.399 3.417 3.429 3.434 3.432 3.424 3.408 3.388 3.362 3.333 3.302 3.268 99999.999 99999.999 99999.999 99999.999 99999.999 -0.856 -0.236 0.261 0.674 1.025 1.328 1.593 1.830 2.045 2.242 2.424 2.595 2.754 2.902 3.040 3.267 3.306 3.341 3.373 3.400 3.423 3.442 3.455 3.462 3.463 3.458 3.448 3.433 3.413 3.389 3.361 3.331 3.297 99999.999 99999.999 99999.999 -0.869 -0.245 0.254 0.668 1.019 1.322 1.588 1.824 2.038 2.234 2.415 2.584 2.742 2.889 3.025 3.256 3.296 3.333 3.367 3.397 3.424 3.447 3.466 3.479 3.488 3.492 3.490 3.484 3.473 3.457 3.437 3.414 3.386 3.354 99999.999 99999.999 -0.881 -0.253 0.247 0.662 1.014 1.317 1.582 1.818 2.031 2.226 2.406 2.574 2.731 2.876 3.011 3.245 3.285 3.324 3.359 3.392 3.422 3.448 3.471 3.489 3.504 3.514 3.520 3.521 3.517 3.509 3.497 3.481 3.460 3.435 3.405 3.371 -0.894 -0.262 0.241 0.656 1.008 1.311 1.576 1.812 2.024 2.218 2.398 2.564 2.720 2.865 2.998 3.233 3.274 3.313 3.350 3.384 3.416 3.445 3.471 3.493 3.512 3.528 3.539 3.546 3.549 3.548 3.542 3.533 3.519 3.501 3.479 3.452 -1.016 -0.344 0.176 0.600 0.956 1.259 1.523 1.754 1.961 2.148 2.319 2.476 2.622 2.758 2.884 3.110 3.152 3.192 3.231 3.269 3.307 3.343 3.378 3.412 3.445 3.477 3.508 3.537 3.566 3.593 3.618 3.643 3.665 3.687 3.706 3.724 -1.135 -0.424 0.114 0.547 0.906 1.212 1.474 1.704 1.907 2.088 2.252 2.403 2.541 2.668 2.786 2.999 3.038 3.076 3.113 3.150 3.185 3.220 3.254 3.288 3.320 3.352 3.384 3.415 3.445 3.475 3.505 3.534 3.562 3.590 3.617 3.644 -1.252 -0.501 0.054 0.495 0.860 1.167 1.430 1.658 1.858 2.036 2.195 2.339 2.471 2.592 2.703 2.902 2.939 2.975 3.009 3.043 3.076 3.109 3.140 3.172 3.202 3.232 3.262 3.291 3.320 3.348 3.376 3.404 3.431 3.459 3.486 3.513 -1.366 -0.576 -0.005 0.446 0.816 1.125 1.389 1.616 1.814 1.989 2.144 2.284 2.410 2.526 2.631 2.819 2.853 2.886 2.918 2.950 2.981 3.011 3.040 3.069 3.097 3.125 3.152 3.179 3.205 3.231 3.257 3.283 3.308 3.333 3.358 3.383 -1.479 -0.650 -0.061 0.399 0.773 1.085 1.350 1.577 1.774 1.946 2.099 2.235 2.357 2.467 2.568 2.745 2.777 2.808 2.839 2.868 2.897 2.924 2.952 2.978 3.004 3.030 3.055 3.079 3.104 3.127 3.151 3.174 3.198 3.221 3.243 3.266 -1.590 -0.723 -0.116 0.353 0.732 1.047 1.313 1.540 1.736 1.907 2.057 2.190 2.309 2.416 2.512 2.680 2.710 2.740 2.768 2.795 2.822 2.848 2.873 2.898 2.922 2.946 2.969 2.991 3.014 3.036 3.057 3.078 3.100 3.120 3.141 3.162 -1.701 -0.795 -0.171 0.308 0.693 1.011 1.278 1.505 1.701 1.871 2.019 2.150 2.266 2.369 2.462 2.622 2.651 2.678 2.705 2.731 2.756 2.780 2.804 2.827 2.849 2.871 2.893 2.913 2.934 2.954 2.974 2.993 3.013 3.032 3.051 3.069 99999.999 -0.867 -0.224 0.264 0.654 0.975 1.244 1.472 1.668 1.837 1.984 2.113 2.226 2.327 2.416 2.570 2.597 2.623 2.649 2.673 2.697 2.720 2.742 2.763 2.784 2.805 2.825 2.844 2.863 2.882 2.900 2.918 2.935 2.953 2.970 2.987 U(OH)+3 U(OH)+3 P-T:All Charge = 3. Radius(Å) = 8.00 Alk. = 0.000 Ref: Shock07 3 1.000 1 1.000 30 -0.500 31 37.389 34.493 31.991 29.810 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.389 34.493 31.991 29.810 27.891 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.389 34.493 31.992 29.810 27.891 26.188 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.389 34.494 31.992 29.811 27.891 26.189 24.668 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.390 34.494 31.992 29.811 27.892 26.189 24.668 23.302 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.390 34.495 31.993 29.812 27.893 26.190 24.669 23.302 22.067 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.390 34.496 31.995 29.813 27.894 26.191 24.670 23.303 22.068 20.947 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.391 34.497 31.997 29.815 27.896 26.193 24.671 23.304 22.069 20.948 19.928 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.392 34.500 31.999 29.818 27.898 26.195 24.673 23.306 22.070 20.948 19.928 18.996 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.393 34.503 32.003 29.821 27.902 26.198 24.676 23.308 22.071 20.949 19.927 18.995 18.135 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.394 34.506 32.007 29.826 27.906 26.202 24.679 23.310 22.073 20.950 19.927 18.993 18.134 17.316 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.396 34.511 32.013 29.832 27.912 26.207 24.684 23.314 22.076 20.952 19.927 18.991 18.131 17.324 16.468 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.398 34.515 32.017 29.837 27.916 26.211 24.687 23.317 22.078 20.953 19.927 18.989 18.128 17.325 16.543 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.400 34.521 32.024 29.843 27.922 26.217 24.692 23.321 22.081 20.955 19.927 18.987 18.123 17.321 16.575 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.402 34.526 32.030 29.850 27.928 26.222 24.697 23.325 22.084 20.957 19.928 18.985 18.118 17.315 16.579 12.711 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.404 34.532 32.037 29.856 27.935 26.228 24.702 23.329 22.087 20.959 19.928 18.983 18.113 17.307 16.570 14.154 13.198 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.406 34.537 32.043 29.863 27.941 26.234 24.707 23.333 22.091 20.961 19.929 18.982 18.108 17.299 16.557 14.517 13.958 13.233 12.323 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.408 34.542 32.049 29.869 27.947 26.239 24.712 23.337 22.094 20.963 19.930 18.981 18.105 17.291 16.543 14.688 14.255 13.751 13.149 12.445 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.410 34.548 32.056 29.875 27.953 26.245 24.717 23.342 22.097 20.965 19.931 18.980 18.101 17.284 16.529 14.790 14.415 14.003 13.541 13.016 12.431 11.810 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.413 34.553 32.062 29.882 27.959 26.250 24.722 23.346 22.100 20.968 19.932 18.979 18.099 17.279 16.517 14.858 14.515 14.152 13.760 13.331 12.861 12.352 11.819 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.415 34.558 32.068 29.888 27.965 26.256 24.727 23.350 22.104 20.970 19.933 18.979 18.097 17.274 16.506 14.906 14.584 14.249 13.897 13.524 13.123 12.694 12.239 11.767 11.290 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.417 34.564 32.074 29.894 27.971 26.262 24.732 23.354 22.107 20.973 19.934 18.979 18.095 17.270 16.498 14.942 14.633 14.317 13.991 13.651 13.294 12.918 12.521 12.106 11.679 11.248 10.820 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.419 34.569 32.080 29.901 27.977 26.267 24.737 23.359 22.111 20.975 19.936 18.980 18.094 17.268 16.492 14.970 14.671 14.368 14.059 13.741 13.413 13.071 12.715 12.344 11.961 11.569 11.173 10.777 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.421 34.574 32.087 29.907 27.983 26.273 24.742 23.363 22.114 20.978 19.938 18.981 18.094 17.266 16.489 14.992 14.700 14.406 14.109 13.808 13.499 13.181 12.854 12.516 12.167 11.809 11.445 11.077 10.708 10.343 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 37.423 34.579 32.093 29.913 27.989 26.278 24.747 23.367 22.118 20.980 19.940 18.982 18.094 17.266 16.487 15.009 14.723 14.436 14.149 13.858 13.564 13.264 12.957 12.642 12.320 11.990 11.653 11.311 10.966 10.620 10.276 99999.999 99999.999 99999.999 99999.999 99999.999 37.425 34.585 32.099 29.919 27.995 26.284 24.752 23.372 22.121 20.983 19.942 18.983 18.095 17.266 16.487 15.024 14.742 14.460 14.179 13.898 13.614 13.326 13.035 12.738 12.436 12.127 11.813 11.494 11.171 10.846 10.520 10.193 9.868 99999.999 99999.999 99999.999 37.427 34.590 32.105 29.926 28.001 26.290 24.757 23.376 22.125 20.986 19.944 18.984 18.096 17.267 16.488 15.036 14.757 14.480 14.204 13.929 13.653 13.376 13.096 12.813 12.525 12.234 11.938 11.638 11.334 11.028 10.719 10.410 10.100 9.790 99999.999 99999.999 37.430 34.595 32.111 29.932 28.007 26.295 24.762 23.380 22.129 20.989 19.946 18.986 18.097 17.268 16.490 15.045 14.769 14.496 14.225 13.954 13.685 13.415 13.144 12.871 12.596 12.318 12.037 11.752 11.465 11.175 10.882 10.588 10.293 9.998 9.703 9.408 37.432 34.600 32.117 29.938 28.013 26.301 24.767 23.385 22.132 20.992 19.948 18.988 18.098 17.270 16.492 15.054 14.780 14.509 14.241 13.975 13.711 13.447 13.183 12.918 12.653 12.385 12.116 11.844 11.570 11.294 11.016 10.736 10.455 10.173 9.891 9.609 37.453 34.651 32.176 29.998 28.071 26.355 24.817 23.429 22.170 21.023 19.972 19.006 18.112 17.282 16.506 15.092 14.828 14.569 14.316 14.067 13.823 13.583 13.347 13.114 12.885 12.660 12.437 12.217 12.000 11.785 11.572 11.361 11.152 10.945 10.739 10.535 37.475 34.700 32.233 30.057 28.128 26.409 24.866 23.473 22.209 21.056 20.000 19.027 18.128 17.294 16.516 15.103 14.841 14.584 14.333 14.088 13.848 13.612 13.382 13.156 12.935 12.718 12.505 12.296 12.090 11.889 11.690 11.495 11.304 11.115 10.929 10.747 37.497 34.748 32.289 30.114 28.184 26.462 24.916 23.519 22.250 21.091 20.029 19.051 18.147 17.308 16.526 15.109 14.846 14.589 14.339 14.094 13.854 13.620 13.390 13.166 12.946 12.731 12.521 12.314 12.112 11.913 11.719 11.528 11.341 11.158 10.977 10.801 37.520 34.796 32.344 30.170 28.239 26.514 24.965 23.564 22.291 21.128 20.061 19.078 18.169 17.325 16.539 15.115 14.851 14.594 14.342 14.096 13.856 13.621 13.392 13.167 12.947 12.732 12.522 12.316 12.114 11.916 11.722 11.532 11.346 11.164 10.985 10.809 37.542 34.843 32.398 30.226 28.294 26.566 25.013 23.609 22.332 21.165 20.094 19.107 18.193 17.345 16.555 15.123 14.858 14.599 14.347 14.100 13.859 13.623 13.392 13.167 12.947 12.731 12.520 12.313 12.110 11.912 11.718 11.528 11.341 11.159 10.980 10.804 37.564 34.889 32.452 30.281 28.347 26.618 25.062 23.654 22.373 21.203 20.128 19.137 18.219 17.367 16.573 15.134 14.868 14.607 14.353 14.105 13.863 13.626 13.395 13.168 12.947 12.730 12.518 12.310 12.107 11.908 11.713 11.522 11.334 11.151 10.971 10.795 37.587 34.934 32.505 30.335 28.400 26.669 25.110 23.699 22.415 21.241 20.163 19.168 18.246 17.390 16.592 15.147 14.879 14.618 14.362 14.113 13.870 13.632 13.399 13.171 12.949 12.731 12.518 12.309 12.105 11.905 11.709 11.517 11.329 11.144 10.963 10.786 99999.999 34.980 32.557 30.389 28.453 26.719 25.158 23.744 22.457 21.280 20.198 19.200 18.275 17.416 16.614 15.162 14.893 14.630 14.374 14.123 13.878 13.639 13.405 13.177 12.953 12.734 12.520 12.310 12.105 11.904 11.707 11.514 11.325 11.139 10.958 10.780 UO2,aq UO2(AQ) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 5 -2.250 1 -0.250 4 1.000 30 0.250 6 1.000 2 3.871 3.936 4.018 4.105 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.871 3.936 4.018 4.105 4.192 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.870 3.936 4.018 4.105 4.191 4.274 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.869 3.935 4.017 4.104 4.191 4.274 4.351 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.867 3.934 4.016 4.103 4.190 4.273 4.350 4.419 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.864 3.931 4.014 4.101 4.189 4.272 4.349 4.419 4.479 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.860 3.928 4.011 4.099 4.186 4.270 4.348 4.418 4.479 4.529 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.853 3.923 4.007 4.095 4.183 4.268 4.346 4.416 4.477 4.528 4.566 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.844 3.916 4.001 4.091 4.179 4.264 4.343 4.414 4.476 4.528 4.566 4.589 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.832 3.907 3.993 4.084 4.174 4.259 4.339 4.411 4.474 4.527 4.567 4.592 4.605 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.816 3.895 3.983 4.075 4.166 4.253 4.334 4.407 4.471 4.525 4.567 4.595 4.610 4.632 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.796 3.879 3.970 4.064 4.157 4.245 4.327 4.401 4.467 4.523 4.568 4.599 4.617 4.631 4.727 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.780 3.867 3.960 4.056 4.149 4.239 4.322 4.397 4.464 4.522 4.568 4.602 4.623 4.635 4.660 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.757 3.849 3.946 4.043 4.139 4.230 4.314 4.391 4.460 4.519 4.568 4.606 4.632 4.647 4.640 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.734 3.832 3.931 4.031 4.128 4.220 4.306 4.385 4.455 4.516 4.568 4.609 4.640 4.660 4.649 7.384 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.711 3.814 3.917 4.018 4.117 4.211 4.298 4.378 4.450 4.513 4.567 4.612 4.648 4.674 4.670 5.877 6.623 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.688 3.796 3.902 4.006 4.106 4.202 4.291 4.372 4.445 4.510 4.566 4.614 4.654 4.687 4.693 5.499 5.831 6.340 7.032 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.665 3.779 3.887 3.993 4.095 4.192 4.283 4.365 4.440 4.506 4.565 4.616 4.660 4.699 4.717 5.322 5.522 5.803 6.188 6.677 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.642 3.761 3.873 3.981 4.084 4.183 4.274 4.359 4.435 4.503 4.563 4.617 4.665 4.709 4.739 5.218 5.358 5.542 5.784 6.094 6.467 6.872 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.619 3.743 3.858 3.968 4.074 4.173 4.266 4.352 4.429 4.499 4.561 4.617 4.669 4.718 4.758 5.150 5.256 5.390 5.559 5.771 6.029 6.329 6.653 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.596 3.726 3.843 3.955 4.063 4.164 4.258 4.345 4.424 4.495 4.559 4.617 4.672 4.725 4.774 5.101 5.187 5.291 5.419 5.574 5.762 5.982 6.232 6.501 6.773 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.573 3.708 3.829 3.943 4.051 4.154 4.250 4.338 4.418 4.491 4.556 4.616 4.674 4.731 4.786 5.066 5.138 5.223 5.324 5.444 5.588 5.755 5.948 6.161 6.390 6.624 6.855 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.550 3.690 3.814 3.930 4.040 4.144 4.241 4.331 4.412 4.486 4.553 4.615 4.675 4.735 4.796 5.038 5.100 5.172 5.256 5.353 5.467 5.600 5.751 5.921 6.108 6.306 6.511 6.717 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.527 3.673 3.799 3.917 4.029 4.135 4.233 4.324 4.407 4.482 4.550 4.614 4.675 4.737 4.802 5.017 5.072 5.134 5.205 5.287 5.381 5.488 5.611 5.749 5.901 6.067 6.242 6.424 6.608 6.793 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.504 3.655 3.784 3.905 4.018 4.125 4.225 4.317 4.401 4.477 4.547 4.612 4.675 4.738 4.805 5.000 5.049 5.104 5.166 5.237 5.316 5.406 5.508 5.622 5.748 5.886 6.035 6.192 6.355 6.522 6.692 99999.999 99999.999 99999.999 99999.999 99999.999 3.481 3.637 3.769 3.892 4.007 4.115 4.216 4.309 4.395 4.473 4.544 4.610 4.674 4.738 4.806 4.986 5.031 5.081 5.136 5.198 5.266 5.343 5.429 5.525 5.632 5.748 5.874 6.009 6.152 6.300 6.453 6.609 6.767 99999.999 99999.999 99999.999 3.458 3.619 3.755 3.879 3.996 4.105 4.208 4.302 4.389 4.468 4.540 4.607 4.672 4.737 4.806 4.975 5.017 5.062 5.112 5.167 5.227 5.294 5.369 5.451 5.542 5.641 5.749 5.866 5.989 6.119 6.255 6.396 6.540 6.688 99999.999 99999.999 3.435 3.602 3.740 3.866 3.985 4.096 4.199 4.295 4.383 4.463 4.536 4.604 4.670 4.735 4.804 4.966 5.005 5.047 5.092 5.142 5.196 5.256 5.321 5.393 5.472 5.558 5.651 5.752 5.859 5.973 6.093 6.218 6.348 6.482 6.620 6.761 3.412 3.584 3.725 3.854 3.973 4.086 4.190 4.287 4.376 4.458 4.532 4.602 4.668 4.733 4.801 4.958 4.994 5.034 5.076 5.121 5.171 5.224 5.283 5.346 5.416 5.491 5.573 5.660 5.754 5.855 5.960 6.072 6.188 6.308 6.433 6.562 3.180 3.405 3.576 3.725 3.860 3.986 4.102 4.210 4.310 4.403 4.488 4.567 4.641 4.712 4.781 4.918 4.946 4.975 5.004 5.033 5.063 5.094 5.125 5.157 5.190 5.224 5.259 5.295 5.332 5.371 5.411 5.453 5.496 5.541 5.587 5.636 2.947 3.226 3.427 3.595 3.746 3.883 4.011 4.129 4.240 4.342 4.437 4.525 4.607 4.685 4.759 4.900 4.928 4.955 4.982 5.009 5.036 5.063 5.089 5.116 5.142 5.169 5.195 5.221 5.247 5.274 5.300 5.326 5.353 5.379 5.406 5.432 2.713 3.047 3.276 3.465 3.630 3.780 3.918 4.046 4.165 4.277 4.380 4.477 4.567 4.652 4.733 4.883 4.912 4.940 4.968 4.996 5.023 5.050 5.076 5.102 5.128 5.153 5.178 5.202 5.226 5.250 5.273 5.296 5.319 5.341 5.362 5.383 2.479 2.867 3.126 3.334 3.514 3.676 3.824 3.961 4.089 4.208 4.320 4.424 4.522 4.614 4.701 4.863 4.893 4.923 4.953 4.982 5.010 5.038 5.066 5.093 5.119 5.145 5.171 5.196 5.220 5.244 5.268 5.290 5.313 5.334 5.355 5.376 2.245 2.688 2.976 3.203 3.398 3.571 3.729 3.875 4.011 4.138 4.256 4.368 4.473 4.572 4.665 4.838 4.870 4.902 4.934 4.964 4.995 5.024 5.053 5.082 5.110 5.137 5.164 5.190 5.216 5.241 5.266 5.289 5.313 5.335 5.357 5.378 2.012 2.509 2.826 3.072 3.281 3.466 3.634 3.788 3.931 4.065 4.191 4.309 4.421 4.526 4.625 4.809 4.844 4.877 4.911 4.943 4.975 5.007 5.038 5.068 5.097 5.126 5.155 5.182 5.209 5.236 5.262 5.287 5.312 5.336 5.359 5.382 1.779 2.330 2.675 2.941 3.164 3.361 3.538 3.700 3.851 3.992 4.124 4.249 4.366 4.477 4.582 4.776 4.813 4.849 4.884 4.918 4.952 4.985 5.018 5.050 5.081 5.112 5.141 5.171 5.199 5.228 5.255 5.282 5.308 5.333 5.358 5.382 99999.999 2.152 2.526 2.810 3.048 3.255 3.442 3.612 3.770 3.918 4.056 4.186 4.310 4.426 4.537 4.741 4.779 4.817 4.854 4.890 4.926 4.961 4.995 5.028 5.061 5.093 5.125 5.156 5.186 5.215 5.244 5.272 5.300 5.327 5.353 5.378 UO2,aq UO2(AQ) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 4 -2.000 1 -0.500 31 1.000 30 1.000 2 41.895 38.516 35.628 33.133 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.895 38.516 35.628 33.133 30.954 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.895 38.516 35.628 33.133 30.954 29.029 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.895 38.515 35.628 33.133 30.954 29.029 27.311 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.894 38.515 35.628 33.134 30.954 29.029 27.312 25.764 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.893 38.515 35.628 33.134 30.955 29.030 27.312 25.765 24.357 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.892 38.514 35.628 33.134 30.955 29.031 27.313 25.766 24.359 23.065 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.890 38.514 35.628 33.134 30.956 29.032 27.315 25.768 24.361 23.069 21.865 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.887 38.513 35.627 33.135 30.957 29.033 27.317 25.771 24.365 23.074 21.872 20.738 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.883 38.511 35.627 33.135 30.958 29.035 27.320 25.775 24.370 23.080 21.881 20.751 19.668 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.878 38.509 35.627 33.136 30.960 29.038 27.323 25.779 24.376 23.088 21.893 20.768 19.692 18.653 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.871 38.507 35.626 33.137 30.962 29.041 27.328 25.785 24.384 23.099 21.907 20.789 19.722 18.690 17.694 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.866 38.505 35.626 33.137 30.963 29.043 27.331 25.790 24.390 23.107 21.918 20.804 19.745 18.721 17.695 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.859 38.502 35.625 33.138 30.965 29.046 27.335 25.796 24.398 23.117 21.933 20.825 19.776 18.766 17.742 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.851 38.498 35.624 33.139 30.967 29.049 27.340 25.801 24.405 23.128 21.947 20.845 19.805 18.808 17.803 18.053 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.843 38.495 35.623 33.139 30.968 29.052 27.344 25.807 24.413 23.137 21.960 20.864 19.833 18.849 17.866 17.082 17.248 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.835 38.492 35.622 33.139 30.970 29.054 27.347 25.812 24.420 23.147 21.973 20.882 19.858 18.887 17.927 16.861 16.759 16.771 16.874 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.828 38.488 35.621 33.139 30.971 29.057 27.351 25.817 24.427 23.155 21.985 20.898 19.882 18.922 17.984 16.774 16.587 16.457 16.393 16.381 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.820 38.485 35.619 33.139 30.972 29.059 27.354 25.822 24.433 23.164 21.996 20.914 19.904 18.954 18.035 16.734 16.510 16.319 16.169 16.061 15.986 15.913 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.812 38.481 35.618 33.139 30.973 29.061 27.358 25.827 24.439 23.172 22.007 20.928 19.924 18.983 18.081 16.716 16.472 16.251 16.056 15.892 15.758 15.645 15.539 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.803 38.478 35.616 33.139 30.974 29.063 27.361 25.831 24.445 23.180 22.017 20.942 19.943 19.009 18.122 16.710 16.454 16.215 15.996 15.799 15.626 15.474 15.339 15.210 15.077 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.795 38.474 35.615 33.139 30.975 29.065 27.364 25.835 24.451 23.187 22.027 20.955 19.960 19.032 18.157 16.710 16.447 16.198 15.964 15.747 15.548 15.368 15.205 15.055 14.913 14.771 14.625 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.787 38.470 35.613 33.139 30.976 29.067 27.367 25.839 24.456 23.194 22.036 20.966 19.975 19.053 18.188 16.715 16.447 16.190 15.947 15.718 15.503 15.303 15.119 14.949 14.790 14.639 14.491 14.345 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.779 38.466 35.611 33.138 30.976 29.069 27.369 25.843 24.461 23.201 22.045 20.978 19.989 19.071 18.213 16.723 16.451 16.190 15.940 15.702 15.476 15.264 15.064 14.878 14.703 14.539 14.382 14.232 14.085 13.941 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.771 38.462 35.609 33.138 30.977 29.070 27.372 25.847 24.467 23.208 22.053 20.988 20.002 19.087 18.235 16.732 16.458 16.194 15.939 15.695 15.462 15.241 15.030 14.832 14.644 14.467 14.300 14.140 13.988 13.841 13.700 99999.999 99999.999 99999.999 99999.999 99999.999 41.762 38.458 35.607 33.137 30.977 29.072 27.374 25.851 24.471 23.214 22.061 20.998 20.014 19.102 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-13.967 -13.708 -13.452 -13.200 -12.951 -12.705 -12.461 -12.221 -11.984 -11.749 -11.518 -11.289 -11.063 -10.839 -10.619 -10.400 -10.185 -9.972 -9.761 -9.553 -9.347 -28.345 -27.011 -25.833 -24.727 -23.674 -22.667 -21.702 -20.777 -19.889 -19.035 -18.214 -17.423 -16.661 -15.926 -15.217 -13.869 -13.609 -13.353 -13.101 -12.851 -12.605 -12.361 -12.121 -11.884 -11.649 -11.417 -11.188 -10.962 -10.738 -10.517 -10.299 -10.083 -9.870 -9.659 -9.450 -9.244 99999.999 -26.932 -25.740 -24.628 -23.574 -22.567 -21.603 -20.680 -19.793 -18.940 -18.120 -17.330 -16.568 -15.833 -15.124 -13.775 -13.515 -13.259 -13.006 -12.757 -12.510 -12.266 -12.026 -11.788 -11.553 -11.321 -11.092 -10.866 -10.642 -10.420 -10.202 -9.986 -9.772 -9.561 -9.352 -9.146 HUO2,aq HUO2(AQ) P-T:All Charge = 0. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 4 -2.000 1 -0.750 31 1.000 30 1.500 2 95.701 86.258 78.475 71.948 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 95.701 86.258 78.475 71.948 66.400 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 95.702 86.258 78.476 71.949 66.400 61.630 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 95.702 86.259 78.476 71.949 66.401 61.631 57.490 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 95.703 86.260 78.478 71.951 66.402 61.633 57.492 53.865 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 95.704 86.262 78.480 71.953 66.405 61.635 57.494 53.867 50.665 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 95.705 86.265 78.483 71.956 66.408 61.638 57.498 53.871 50.669 47.817 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 95.708 86.268 78.487 71.960 66.412 61.643 57.503 53.877 50.675 47.824 45.261 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 95.711 86.274 78.493 71.967 66.419 61.650 57.510 53.884 50.683 47.833 45.273 42.947 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 95.715 86.281 78.501 71.975 66.427 61.658 57.519 53.894 50.694 47.845 45.287 42.966 40.833 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 95.721 86.289 78.511 71.986 66.438 61.670 57.531 53.907 50.708 47.861 45.306 42.990 40.865 38.891 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 95.728 86.301 78.524 71.999 66.452 61.684 57.546 53.923 50.725 47.881 45.330 43.020 40.905 38.942 37.097 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 95.733 86.310 78.534 72.010 66.463 61.695 57.558 53.935 50.738 47.896 45.348 43.043 40.935 38.982 37.118 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 95.741 86.322 78.548 72.024 66.478 61.711 57.574 53.952 50.757 47.917 45.373 43.074 40.977 39.039 37.185 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 95.748 86.334 78.561 72.039 66.493 61.726 57.590 53.969 50.776 47.937 45.396 43.104 41.016 39.093 37.262 35.908 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 95.755 86.346 78.575 72.053 66.508 61.742 57.606 53.986 50.794 47.957 45.420 43.132 41.054 39.145 37.339 35.101 34.956 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 95.762 86.357 78.588 72.067 66.522 61.756 57.621 54.002 50.811 47.977 45.442 43.159 41.089 39.193 37.412 34.930 34.559 34.294 34.103 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 95.769 86.369 78.601 72.081 66.536 61.771 57.636 54.018 50.828 47.995 45.463 43.185 41.122 39.237 37.480 34.872 34.430 34.047 33.728 33.456 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 95.775 86.380 78.614 72.094 66.550 61.785 57.651 54.034 50.845 48.014 45.484 43.210 41.153 39.279 37.542 34.853 34.380 33.947 33.558 33.214 32.902 32.593 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 95.781 86.391 78.627 72.107 66.564 61.799 57.665 54.049 50.861 48.032 45.504 43.233 41.182 39.317 37.598 34.851 34.363 33.905 33.480 33.091 32.734 32.402 32.079 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 95.788 86.402 78.639 72.121 66.577 61.813 57.680 54.064 50.877 48.049 45.524 43.256 41.209 39.352 37.648 34.859 34.362 33.890 33.445 33.029 32.642 32.281 31.941 31.612 31.283 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 95.794 86.412 78.651 72.133 66.591 61.827 57.694 54.079 50.893 48.066 45.542 43.278 41.235 39.384 37.693 34.873 34.369 33.889 33.432 33.001 32.594 32.211 31.851 31.508 31.179 30.856 30.534 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 95.799 86.423 78.663 72.146 66.604 61.840 57.708 54.093 50.908 48.082 45.561 43.298 41.259 39.414 37.732 34.889 34.382 33.896 33.432 32.990 32.571 32.173 31.797 31.440 31.100 30.773 30.456 30.146 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 95.805 86.433 78.675 72.159 66.617 61.853 57.721 54.107 50.923 48.099 45.578 43.318 41.282 39.440 37.767 34.908 34.398 33.908 33.440 32.991 32.563 32.155 31.767 31.399 31.047 30.712 30.391 30.080 29.780 29.489 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 95.811 86.443 78.687 72.171 66.629 61.866 57.735 54.121 50.938 48.115 45.596 43.337 41.303 39.465 37.797 34.927 34.416 33.924 33.452 32.999 32.565 32.150 31.754 31.376 31.015 30.671 30.342 30.027 29.725 29.434 29.155 99999.999 99999.999 99999.999 99999.999 99999.999 95.816 86.453 78.698 72.183 66.642 61.879 57.748 54.135 50.952 48.130 45.613 43.356 41.324 39.488 37.824 34.947 34.435 33.941 33.467 33.011 32.573 32.153 31.751 31.366 30.998 30.647 30.310 29.989 29.681 29.387 29.105 28.836 28.580 99999.999 99999.999 99999.999 95.821 86.463 78.710 72.195 66.654 61.892 57.761 54.149 50.967 48.145 45.629 43.373 41.343 39.509 37.847 34.968 34.455 33.960 33.484 33.026 32.585 32.162 31.756 31.366 30.992 30.634 30.292 29.964 29.651 29.351 29.065 28.792 28.532 28.285 99999.999 99999.999 95.826 86.472 78.721 72.207 66.666 61.904 57.774 54.162 50.981 48.160 45.645 43.391 41.362 39.529 37.869 34.989 34.475 33.980 33.502 33.043 32.600 32.174 31.765 31.371 30.993 30.631 30.283 29.950 29.631 29.326 29.034 28.756 28.492 28.240 28.002 27.778 95.831 86.482 78.732 72.219 66.678 61.916 57.786 54.175 50.994 48.175 45.661 43.408 41.380 39.549 37.889 35.010 34.495 34.000 33.522 33.061 32.617 32.190 31.778 31.381 31.000 30.634 30.282 29.944 29.620 29.310 29.014 28.731 28.461 28.204 27.960 27.730 95.875 86.569 78.834 72.328 66.790 62.030 57.903 54.295 51.120 48.308 45.802 43.559 41.542 39.721 38.071 35.206 34.694 34.199 33.721 33.260 32.814 32.383 31.966 31.563 31.173 30.796 30.430 30.077 29.735 29.404 29.084 28.775 28.475 28.186 27.907 27.637 95.908 86.645 78.926 72.425 66.890 62.132 58.006 54.401 51.230 48.422 45.923 43.687 41.677 39.865 38.224 35.375 34.866 34.374 33.900 33.441 32.998 32.570 32.156 31.755 31.367 30.991 30.628 30.275 29.933 29.602 29.281 28.969 28.666 28.373 28.088 27.811 95.933 86.712 79.008 72.513 66.981 62.224 58.099 54.496 51.327 48.523 46.028 43.798 41.794 39.988 38.354 35.520 35.014 34.525 34.053 33.598 33.158 32.733 32.322 31.924 31.539 31.167 30.806 30.456 30.117 29.788 29.470 29.160 28.860 28.568 28.285 28.009 95.953 86.773 79.083 72.594 67.065 62.309 58.185 54.583 51.415 48.614 46.122 43.896 41.897 40.097 38.468 35.646 35.142 34.656 34.187 33.734 33.297 32.874 32.466 32.071 31.689 31.319 30.961 30.615 30.279 29.953 29.637 29.330 29.033 28.744 28.463 28.191 95.968 86.829 79.153 72.670 67.142 62.388 58.264 54.663 51.496 48.696 46.207 43.984 41.990 40.193 38.569 35.758 35.256 34.772 34.305 33.854 33.419 32.999 32.593 32.200 31.821 31.453 31.098 30.753 30.420 30.097 29.783 29.480 29.185 28.899 28.621 28.351 95.980 86.880 79.218 72.740 67.215 62.462 58.339 54.737 51.572 48.773 46.286 44.065 42.073 40.280 38.660 35.857 35.357 34.875 34.409 33.961 33.528 33.109 32.705 32.315 31.937 31.572 31.218 30.876 30.545 30.224 29.913 29.611 29.319 29.035 28.759 28.492 95.989 86.929 79.280 72.807 67.285 62.531 58.409 54.808 51.642 48.844 46.358 44.139 42.150 40.360 38.743 35.946 35.448 34.967 34.504 34.056 33.625 33.208 32.806 32.417 32.041 31.677 31.326 30.985 30.656 30.337 30.027 29.728 29.437 29.155 28.882 28.616 99999.999 86.975 79.339 72.871 67.350 62.598 58.476 54.874 51.709 48.912 46.427 44.209 42.221 40.433 38.819 36.028 35.531 35.051 34.589 34.143 33.713 33.298 32.897 32.509 32.134 31.772 31.422 31.083 30.755 30.438 30.130 29.832 29.543 29.262 28.990 28.727 HUO2+ HUO2+ P-T:All Charge = 1. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 4 -1.250 1 -0.250 4 1.000 30 0.250 6 -40.376 -37.176 -34.445 -32.093 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -40.376 -37.176 -34.445 -32.093 -30.048 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -40.376 -37.176 -34.445 -32.093 -30.048 -28.255 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -40.376 -37.176 -34.445 -32.093 -30.048 -28.255 -26.672 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -40.376 -37.176 -34.444 -32.092 -30.047 -28.255 -26.671 -25.263 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -40.377 -37.176 -34.444 -32.092 -30.047 -28.254 -26.671 -25.262 -24.002 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -40.377 -37.176 -34.443 -32.091 -30.046 -28.253 -26.670 -25.261 -24.001 -22.867 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -40.378 -37.175 -34.443 -32.090 -30.045 -28.252 -26.668 -25.260 -23.999 -22.865 -21.841 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -40.379 -37.175 -34.441 -32.088 -30.043 -28.250 -26.666 -25.258 -23.997 -22.863 -21.838 -20.908 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -40.380 -37.174 -34.440 -32.086 -30.041 -28.248 -26.664 -25.255 -23.994 -22.860 -21.835 -20.904 -20.051 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -40.382 -37.173 -34.438 -32.084 -30.038 -28.245 -26.661 -25.252 -23.991 -22.856 -21.831 -20.900 -20.048 -19.249 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -40.384 -37.172 -34.435 -32.081 -30.034 -28.241 -26.656 -25.247 -23.986 -22.851 -21.826 -20.894 -20.042 -19.252 -18.454 99999.999 99999.999 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Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 3 -1.000 1 -0.500 31 1.000 30 -2.351 -2.597 -2.835 -3.064 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.351 -2.597 -2.835 -3.064 -3.286 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.351 -2.597 -2.835 -3.064 -3.285 -3.501 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 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-4.555 -4.756 -4.962 -5.184 -5.466 -5.524 -5.574 -5.615 -5.648 -5.679 -5.720 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.215 -2.427 -2.656 -2.884 -3.106 -3.321 -3.531 -3.737 -3.939 -4.139 -4.337 -4.535 -4.734 -4.935 -5.147 -5.451 -5.514 -5.573 -5.626 -5.673 -5.715 -5.756 -5.804 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.203 -2.412 -2.641 -2.868 -3.090 -3.306 -3.516 -3.721 -3.923 -4.122 -4.320 -4.516 -4.712 -4.909 -5.114 -5.434 -5.500 -5.562 -5.622 -5.677 -5.728 -5.777 -5.825 -5.876 -5.935 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.192 -2.398 -2.625 -2.853 -3.075 -3.290 -3.500 -3.706 -3.907 -4.106 -4.302 -4.497 -4.692 -4.885 -5.083 -5.415 -5.482 -5.548 -5.611 -5.671 -5.728 -5.782 -5.835 -5.887 -5.941 -5.999 -6.062 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.180 -2.383 -2.610 -2.837 -3.059 -3.275 -3.485 -3.690 -3.891 -4.090 -4.286 -4.479 -4.672 -4.863 -5.055 -5.396 -5.464 -5.531 -5.595 -5.658 -5.719 -5.778 -5.834 -5.889 -5.944 -5.999 -6.057 -6.117 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.169 -2.369 -2.595 -2.822 -3.044 -3.260 -3.470 -3.675 -3.876 -4.074 -4.269 -4.462 -4.653 -4.841 -5.030 -5.376 -5.445 -5.512 -5.578 -5.643 -5.706 -5.767 -5.827 -5.885 -5.941 -5.997 -6.053 -6.110 -6.167 -6.225 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.158 -2.355 -2.580 -2.807 -3.029 -3.245 -3.455 -3.660 -3.861 -4.058 -4.253 -4.445 -4.634 -4.821 -5.006 -5.356 -5.425 -5.493 -5.560 -5.626 -5.690 -5.753 -5.815 -5.875 -5.934 -5.991 -6.048 -6.104 -6.160 -6.215 -6.270 99999.999 99999.999 99999.999 99999.999 99999.999 -2.147 -2.341 -2.565 -2.792 -3.014 -3.230 -3.440 -3.645 -3.846 -4.043 -4.237 -4.428 -4.616 -4.802 -4.985 -5.336 -5.405 -5.473 -5.541 -5.607 -5.672 -5.737 -5.800 -5.861 -5.922 -5.981 -6.039 -6.096 -6.152 -6.206 -6.260 -6.312 -6.362 99999.999 99999.999 99999.999 -2.135 -2.327 -2.550 -2.777 -2.999 -3.216 -3.426 -3.631 -3.831 -4.027 -4.221 -4.411 -4.599 -4.784 -4.965 -5.317 -5.386 -5.454 -5.521 -5.588 -5.654 -5.719 -5.783 -5.846 -5.907 -5.968 -6.027 -6.085 -6.142 -6.197 -6.251 -6.303 -6.353 -6.401 99999.999 99999.999 -2.124 -2.313 -2.536 -2.762 -2.985 -3.201 -3.411 -3.616 -3.816 -4.012 -4.205 -4.395 -4.582 -4.766 -4.946 -5.298 -5.366 -5.434 -5.502 -5.569 -5.635 -5.700 -5.765 -5.828 -5.891 -5.953 -6.013 -6.072 -6.130 -6.186 -6.241 -6.294 -6.345 -6.393 -6.439 -6.483 -2.114 -2.299 -2.521 -2.747 -2.970 -3.187 -3.397 -3.602 -3.802 -3.997 -4.190 -4.379 -4.566 -4.749 -4.928 -5.278 -5.347 -5.415 -5.482 -5.549 -5.615 -5.681 -5.746 -5.810 -5.873 -5.936 -5.997 -6.057 -6.116 -6.173 -6.229 -6.283 -6.335 -6.385 -6.432 -6.477 -2.009 -2.165 -2.380 -2.605 -2.829 -3.047 -3.259 -3.464 -3.663 -3.857 -4.046 -4.231 -4.413 -4.590 -4.764 -5.102 -5.168 -5.233 -5.299 -5.363 -5.428 -5.492 -5.556 -5.619 -5.682 -5.745 -5.808 -5.870 -5.931 -5.992 -6.052 -6.112 -6.171 -6.230 -6.287 -6.344 -1.911 -2.039 -2.246 -2.471 -2.696 -2.916 -3.129 -3.335 -3.534 -3.727 -3.915 -4.098 -4.276 -4.450 -4.619 -4.947 -5.011 -5.075 -5.138 -5.201 -5.263 -5.325 -5.386 -5.447 -5.508 -5.568 -5.629 -5.689 -5.748 -5.807 -5.866 -5.925 -5.984 -6.042 -6.099 -6.157 -1.818 -1.919 -2.119 -2.343 -2.569 -2.791 -3.006 -3.213 -3.413 -3.606 -3.793 -3.975 -4.151 -4.322 -4.489 -4.810 -4.873 -4.935 -4.996 -5.057 -5.117 -5.177 -5.237 -5.296 -5.355 -5.413 -5.471 -5.529 -5.586 -5.644 -5.701 -5.757 -5.814 -5.870 -5.926 -5.982 -1.729 -1.803 -1.996 -2.219 -2.447 -2.671 -2.888 -3.097 -3.299 -3.492 -3.679 -3.860 -4.035 -4.205 -4.370 -4.686 -4.747 -4.808 -4.868 -4.927 -4.986 -5.045 -5.103 -5.161 -5.218 -5.275 -5.331 -5.387 -5.443 -5.498 -5.554 -5.608 -5.663 -5.718 -5.772 -5.826 -1.644 -1.692 -1.878 -2.100 -2.329 -2.555 -2.775 -2.986 -3.189 -3.384 -3.571 -3.752 -3.926 -4.095 -4.258 -4.571 -4.631 -4.691 -4.750 -4.809 -4.867 -4.924 -4.981 -5.038 -5.094 -5.149 -5.205 -5.259 -5.314 -5.368 -5.422 -5.475 -5.528 -5.581 -5.634 -5.686 -1.562 -1.583 -1.763 -1.984 -2.215 -2.443 -2.665 -2.879 -3.083 -3.280 -3.468 -3.649 -3.823 -3.991 -4.154 -4.464 -4.524 -4.583 -4.641 -4.699 -4.757 -4.813 -4.869 -4.925 -4.980 -5.035 -5.089 -5.143 -5.196 -5.249 -5.302 -5.354 -5.406 -5.458 -5.510 -5.561 -1.482 -1.478 -1.651 -1.872 -2.104 -2.334 -2.559 -2.774 -2.981 -3.179 -3.369 -3.550 -3.725 -3.893 -4.055 -4.364 -4.423 -4.482 -4.540 -4.597 -4.654 -4.710 -4.765 -4.820 -4.875 -4.929 -4.982 -5.035 -5.088 -5.140 -5.192 -5.244 -5.295 -5.346 -5.396 -5.446 99999.999 -1.374 -1.541 -1.761 -1.995 -2.228 -2.455 -2.673 -2.882 -3.081 -3.272 -3.455 -3.630 -3.799 -3.961 -4.268 -4.328 -4.386 -4.444 -4.501 -4.557 -4.613 -4.668 -4.722 -4.776 -4.830 -4.883 -4.935 -4.987 -5.039 -5.090 -5.141 -5.191 -5.242 -5.292 -5.341 UO3,aq UO3(AQ) P-T:All Charge = 0. Radius(Å) = 5.00 Alk. = 0.000 Ref: Shock07 3 -2.000 1 1.000 30 1.000 2 11.159 10.312 9.635 9.084 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.159 10.312 9.635 9.084 8.628 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.159 10.312 9.635 9.084 8.628 8.242 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.158 10.311 9.635 9.084 8.627 8.242 7.911 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.157 10.311 9.635 9.084 8.627 8.242 7.911 7.621 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.156 10.310 9.634 9.083 8.627 8.242 7.911 7.621 7.362 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.153 10.308 9.633 9.083 8.626 8.242 7.911 7.621 7.362 7.124 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.150 10.306 9.631 9.082 8.626 8.241 7.911 7.622 7.364 7.127 6.900 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.145 10.303 9.629 9.080 8.625 8.241 7.911 7.623 7.366 7.129 6.905 6.681 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.139 10.299 9.626 9.078 8.624 8.240 7.912 7.624 7.368 7.133 6.910 6.690 6.464 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.130 10.293 9.623 9.076 8.622 8.240 7.912 7.626 7.371 7.138 6.918 6.701 6.481 6.262 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.119 10.286 9.618 9.072 8.620 8.239 7.912 7.627 7.374 7.144 6.927 6.716 6.502 6.283 6.108 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.111 10.281 9.614 9.069 8.618 8.238 7.912 7.628 7.376 7.148 6.934 6.726 6.518 6.303 6.074 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.098 10.272 9.608 9.065 8.615 8.236 7.912 7.630 7.380 7.153 6.943 6.741 6.541 6.334 6.090 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.086 10.264 9.602 9.060 8.612 8.234 7.911 7.631 7.383 7.159 6.951 6.755 6.562 6.365 6.129 8.253 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.073 10.256 9.595 9.056 8.609 8.232 7.911 7.632 7.385 7.163 6.959 6.767 6.582 6.395 6.175 6.955 7.537 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.060 10.247 9.589 9.051 8.605 8.230 7.910 7.632 7.388 7.168 6.967 6.779 6.600 6.424 6.221 6.640 6.865 7.240 7.753 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.047 10.238 9.583 9.046 8.602 8.228 7.909 7.633 7.390 7.172 6.973 6.790 6.617 6.450 6.265 6.502 6.613 6.794 7.062 7.407 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.034 10.229 9.576 9.042 8.598 8.226 7.908 7.633 7.391 7.176 6.980 6.800 6.632 6.474 6.305 6.428 6.487 6.585 6.733 6.936 7.187 7.451 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.020 10.221 9.570 9.036 8.594 8.223 7.907 7.633 7.393 7.179 6.985 6.809 6.646 6.495 6.341 6.383 6.415 6.470 6.557 6.679 6.839 7.030 7.234 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 11.007 10.211 9.563 9.031 8.591 8.220 7.905 7.633 7.394 7.182 6.991 6.817 6.659 6.513 6.372 6.355 6.370 6.401 6.452 6.528 6.631 6.760 6.911 7.073 7.232 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.993 10.202 9.556 9.026 8.587 8.218 7.904 7.633 7.396 7.185 6.995 6.824 6.670 6.530 6.398 6.338 6.341 6.356 6.386 6.433 6.500 6.587 6.694 6.817 6.949 7.083 7.210 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.980 10.193 9.549 9.021 8.582 8.215 7.902 7.632 7.396 7.187 7.000 6.831 6.679 6.544 6.421 6.327 6.322 6.327 6.342 6.371 6.414 6.472 6.547 6.637 6.739 6.850 6.964 7.077 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.966 10.184 9.542 9.015 8.578 8.212 7.900 7.632 7.397 7.190 7.004 6.837 6.688 6.556 6.439 6.321 6.310 6.307 6.313 6.329 6.355 6.394 6.446 6.510 6.587 6.674 6.769 6.867 6.968 7.069 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 10.952 10.174 9.535 9.010 8.574 8.208 7.898 7.631 7.398 7.192 7.007 6.843 6.696 6.566 6.453 6.318 6.303 6.295 6.293 6.300 6.315 6.339 6.375 6.420 6.477 6.543 6.618 6.700 6.788 6.878 6.971 99999.999 99999.999 99999.999 99999.999 99999.999 10.938 10.165 9.528 9.004 8.570 8.205 7.896 7.630 7.398 7.193 7.011 6.848 6.702 6.574 6.464 6.317 6.299 6.287 6.280 6.280 6.286 6.301 6.324 6.355 6.396 6.446 6.504 6.570 6.643 6.720 6.803 6.889 6.978 99999.999 99999.999 99999.999 10.924 10.155 9.520 8.998 8.565 8.202 7.894 7.629 7.398 7.195 7.014 6.852 6.708 6.582 6.473 6.318 6.298 6.282 6.272 6.266 6.267 6.273 6.287 6.308 6.337 6.373 6.418 6.469 6.528 6.593 6.663 6.738 6.818 6.902 99999.999 99999.999 10.910 10.145 9.513 8.993 8.561 8.198 7.891 7.628 7.398 7.196 7.016 6.856 6.714 6.588 6.480 6.320 6.298 6.280 6.267 6.257 6.253 6.254 6.261 6.273 6.293 6.319 6.352 6.392 6.438 6.491 6.549 6.613 6.682 6.756 6.835 6.919 10.895 10.135 9.506 8.987 8.556 8.195 7.889 7.626 7.398 7.197 7.019 6.860 6.718 6.594 6.486 6.323 6.300 6.280 6.264 6.252 6.244 6.240 6.242 6.248 6.260 6.278 6.302 6.332 6.368 6.410 6.458 6.511 6.569 6.633 6.702 6.776 10.748 10.033 9.427 8.923 8.505 8.154 7.859 7.606 7.389 7.200 7.034 6.887 6.756 6.641 6.539 6.374 6.347 6.321 6.297 6.275 6.255 6.236 6.218 6.203 6.189 6.177 6.166 6.157 6.151 6.146 6.143 6.142 6.144 6.147 6.153 6.161 10.593 9.924 9.341 8.854 8.447 8.107 7.820 7.577 7.370 7.190 7.034 6.898 6.777 6.672 6.578 6.426 6.400 6.375 6.352 6.330 6.309 6.289 6.271 6.253 6.237 6.221 6.206 6.192 6.179 6.166 6.155 6.144 6.134 6.124 6.116 6.108 10.432 9.810 9.251 8.779 8.384 8.054 7.776 7.542 7.342 7.172 7.025 6.897 6.786 6.689 6.604 6.466 6.442 6.420 6.399 6.379 6.361 6.343 6.326 6.310 6.294 6.280 6.265 6.252 6.239 6.227 6.215 6.203 6.192 6.181 6.170 6.160 10.268 9.692 9.157 8.701 8.318 7.997 7.728 7.501 7.309 7.146 7.007 6.888 6.785 6.696 6.618 6.495 6.474 6.454 6.436 6.419 6.402 6.387 6.372 6.358 6.345 6.332 6.320 6.309 6.298 6.287 6.277 6.267 6.257 6.247 6.238 6.229 10.100 9.571 9.060 8.620 8.248 7.937 7.676 7.456 7.271 7.116 6.984 6.871 6.776 6.694 6.624 6.514 6.496 6.479 6.463 6.448 6.434 6.421 6.409 6.397 6.386 6.376 6.366 6.357 6.348 6.340 6.332 6.324 6.316 6.309 6.301 6.294 9.930 9.447 8.961 8.536 8.176 7.874 7.621 7.408 7.230 7.081 6.955 6.850 6.761 6.686 6.622 6.525 6.509 6.494 6.481 6.468 6.457 6.446 6.436 6.427 6.418 6.410 6.403 6.396 6.389 6.383 6.377 6.371 6.366 6.360 6.355 6.350 9.757 9.322 8.860 8.451 8.102 7.809 7.564 7.358 7.186 7.043 6.923 6.824 6.741 6.672 6.614 6.528 6.515 6.503 6.492 6.481 6.472 6.463 6.455 6.448 6.442 6.436 6.430 6.425 6.421 6.417 6.413 6.409 6.406 6.402 6.399 6.396 99999.999 9.196 8.757 8.363 8.026 7.742 7.504 7.306 7.140 7.003 6.889 6.794 6.717 6.653 6.602 6.527 6.515 6.505 6.496 6.488 6.480 6.474 6.468 6.463 6.458 6.454 6.450 6.447 6.445 6.442 6.440 6.439 6.437 6.436 6.435 6.433 UO3- UO3- P-T:All Charge =-1. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 5 -3.125 1 -0.125 4 1.000 30 0.500 2 0.125 6 -2.640 -2.327 -2.038 -1.775 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.640 -2.327 -2.038 -1.775 -1.533 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.641 -2.327 -2.038 -1.775 -1.533 -1.308 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.641 -2.327 -2.038 -1.775 -1.533 -1.308 -1.098 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.642 -2.328 -2.039 -1.775 -1.533 -1.308 -1.098 -0.897 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.642 -2.328 -2.039 -1.775 -1.533 -1.309 -1.098 -0.898 -0.703 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.644 -2.329 -2.039 -1.775 -1.533 -1.309 -1.098 -0.898 -0.704 -0.510 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.646 -2.329 -2.039 -1.775 -1.533 -1.309 -1.099 -0.899 -0.705 -0.512 -0.312 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.649 -2.331 -2.040 -1.775 -1.533 -1.309 -1.100 -0.900 -0.706 -0.514 -0.316 -0.102 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.652 -2.332 -2.041 -1.776 -1.534 -1.310 -1.101 -0.901 -0.709 -0.518 -0.322 -0.111 0.136 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.657 -2.334 -2.042 -1.777 -1.534 -1.311 -1.102 -0.903 -0.711 -0.522 -0.329 -0.122 0.115 0.435 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.664 -2.337 -2.043 -1.777 -1.535 -1.312 -1.103 -0.906 -0.715 -0.527 -0.337 -0.136 0.091 0.379 0.896 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.669 -2.339 -2.044 -1.778 -1.536 -1.313 -1.104 -0.907 -0.718 -0.531 -0.343 -0.145 0.075 0.345 0.761 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.676 -2.342 -2.046 -1.779 -1.537 -1.314 -1.106 -0.910 -0.721 -0.536 -0.351 -0.158 0.054 0.304 0.648 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.684 -2.346 -2.047 -1.780 -1.538 -1.315 -1.108 -0.912 -0.725 -0.542 -0.358 -0.169 0.035 0.270 0.573 3.273 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.691 -2.349 -2.049 -1.781 -1.539 -1.316 -1.109 -0.915 -0.728 -0.547 -0.366 -0.180 0.018 0.242 0.516 1.825 2.621 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.699 -2.352 -2.051 -1.783 -1.540 -1.317 -1.111 -0.917 -0.732 -0.551 -0.373 -0.190 0.003 0.217 0.471 1.430 1.827 2.409 3.232 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.706 -2.356 -2.053 -1.784 -1.541 -1.319 -1.113 -0.919 -0.735 -0.556 -0.379 -0.199 -0.011 0.195 0.434 1.222 1.491 1.843 2.311 2.918 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.714 -2.359 -2.055 -1.785 -1.542 -1.320 -1.114 -0.921 -0.738 -0.560 -0.385 -0.208 -0.024 0.176 0.402 1.085 1.293 1.548 1.865 2.261 2.746 3.307 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.722 -2.363 -2.057 -1.786 -1.543 -1.321 -1.116 -0.924 -0.741 -0.565 -0.391 -0.217 -0.036 0.158 0.374 0.985 1.157 1.359 1.600 1.889 2.235 2.641 3.100 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.729 -2.367 -2.059 -1.788 -1.544 -1.323 -1.118 -0.926 -0.744 -0.569 -0.397 -0.225 -0.047 0.141 0.349 0.906 1.055 1.225 1.421 1.649 1.915 2.223 2.574 2.962 3.377 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.737 -2.370 -2.061 -1.789 -1.546 -1.324 -1.119 -0.928 -0.747 -0.573 -0.402 -0.232 -0.058 0.126 0.326 0.842 0.974 1.122 1.289 1.478 1.694 1.940 2.218 2.528 2.865 3.222 3.590 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.745 -2.374 -2.063 -1.791 -1.547 -1.325 -1.121 -0.930 -0.750 -0.577 -0.408 -0.239 -0.068 0.112 0.306 0.788 0.908 1.040 1.186 1.349 1.532 1.736 1.965 2.219 2.496 2.794 3.107 3.430 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.753 -2.378 -2.065 -1.792 -1.548 -1.327 -1.123 -0.932 -0.753 -0.580 -0.413 -0.246 -0.077 0.098 0.287 0.742 0.852 0.972 1.103 1.247 1.406 1.582 1.776 1.989 2.222 2.474 2.740 3.019 3.305 3.594 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 -2.761 -2.382 -2.068 -1.794 -1.550 -1.328 -1.124 -0.935 -0.755 -0.584 -0.418 -0.253 -0.087 0.086 0.269 0.701 0.804 0.914 1.034 1.163 1.305 1.459 1.628 1.812 2.012 2.227 2.457 2.699 2.950 3.206 3.466 99999.999 99999.999 99999.999 99999.999 99999.999 -2.769 -2.386 -2.070 -1.795 -1.551 -1.329 -1.126 -0.937 -0.758 -0.588 -0.422 -0.259 -0.095 0.074 0.252 0.666 0.762 0.865 0.975 1.093 1.221 1.359 1.509 1.671 1.846 2.034 2.234 2.445 2.666 2.894 3.126 3.360 3.595 99999.999 99999.999 99999.999 -2.777 -2.390 -2.072 -1.797 -1.552 -1.331 -1.128 -0.939 -0.761 -0.591 -0.427 -0.266 -0.103 0.063 0.237 0.633 0.724 0.821 0.923 1.033 1.150 1.275 1.410 1.555 1.711 1.877 2.054 2.240 2.436 2.639 2.847 3.059 3.273 3.486 99999.999 99999.999 -2.785 -2.394 -2.075 -1.799 -1.554 -1.332 -1.129 -0.941 -0.763 -0.595 -0.432 -0.271 -0.111 0.052 0.222 0.604 0.691 0.782 0.878 0.980 1.088 1.204 1.327 1.459 1.599 1.748 1.906 2.073 2.247 2.429 2.616 2.808 3.003 3.198 3.394 3.587 -2.794 -2.398 -2.077 -1.800 -1.555 -1.334 -1.131 -0.943 -0.766 -0.598 -0.436 -0.277 -0.119 0.042 0.208 0.578 0.661 0.747 0.838 0.934 1.035 1.142 1.256 1.376 1.504 1.639 1.782 1.933 2.090 2.254 2.423 2.597 2.775 2.954 3.134 3.314 -2.877 -2.441 -2.103 -1.819 -1.571 -1.349 -1.148 -0.963 -0.790 -0.628 -0.474 -0.326 -0.181 -0.039 0.104 0.397 0.458 0.520 0.583 0.647 0.713 0.781 0.850 0.920 0.993 1.067 1.144 1.222 1.302 1.384 1.468 1.554 1.642 1.731 1.822 1.914 -2.964 -2.487 -2.132 -1.840 -1.589 -1.366 -1.165 -0.982 -0.812 -0.655 -0.506 -0.364 -0.228 -0.097 0.033 0.289 0.340 0.392 0.444 0.496 0.549 0.602 0.656 0.710 0.765 0.820 0.876 0.932 0.989 1.047 1.106 1.165 1.224 1.284 1.345 1.406 -3.053 -2.535 -2.164 -1.863 -1.608 -1.383 -1.183 -1.000 -0.833 -0.678 -0.533 -0.397 -0.267 -0.142 -0.021 0.213 0.259 0.304 0.350 0.396 0.442 0.487 0.533 0.579 0.625 0.671 0.717 0.764 0.810 0.857 0.903 0.950 0.998 1.045 1.092 1.140 -3.144 -2.585 -2.196 -1.888 -1.628 -1.401 -1.200 -1.019 -0.853 -0.700 -0.558 -0.425 -0.300 -0.180 -0.065 0.154 0.196 0.238 0.280 0.322 0.363 0.404 0.445 0.486 0.527 0.567 0.608 0.648 0.688 0.729 0.769 0.809 0.850 0.890 0.930 0.970 -3.236 -2.636 -2.231 -1.913 -1.649 -1.420 -1.218 -1.037 -0.872 -0.721 -0.581 -0.451 -0.328 -0.213 -0.102 0.106 0.145 0.185 0.224 0.263 0.301 0.339 0.377 0.414 0.451 0.488 0.525 0.562 0.598 0.635 0.671 0.707 0.742 0.778 0.814 0.849 -3.330 -2.689 -2.266 -1.940 -1.670 -1.439 -1.236 -1.055 -0.891 -0.741 -0.603 -0.475 -0.355 -0.242 -0.135 0.065 0.103 0.140 0.177 0.214 0.250 0.286 0.321 0.356 0.391 0.425 0.460 0.493 0.527 0.561 0.594 0.627 0.660 0.692 0.725 0.757 -3.424 -2.743 -2.302 -1.966 -1.692 -1.459 -1.254 -1.073 -0.909 -0.760 -0.623 -0.497 -0.379 -0.268 -0.164 0.029 0.066 0.102 0.137 0.172 0.207 0.241 0.274 0.308 0.340 0.373 0.405 0.437 0.469 0.500 0.531 0.562 0.593 0.623 0.654 0.684 99999.999 -2.797 -2.338 -1.994 -1.715 -1.478 -1.273 -1.090 -0.927 -0.778 -0.642 -0.517 -0.401 -0.292 -0.190 -0.002 0.033 0.068 0.102 0.136 0.169 0.202 0.234 0.266 0.297 0.328 0.359 0.389 0.419 0.449 0.479 0.508 0.537 0.566 0.595 0.623 UO3- UO3- P-T:All Charge =-1. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 4 -3.000 1 -0.250 31 1.000 30 1.500 2 61.407 56.515 52.399 48.894 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 61.407 56.515 52.399 48.894 45.876 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 61.407 56.515 52.399 48.894 45.875 43.252 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 61.406 56.514 52.399 48.893 45.875 43.252 40.954 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 61.405 56.513 52.398 48.893 45.874 43.251 40.954 38.928 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 61.402 56.512 52.397 48.892 45.873 43.250 40.953 38.927 37.132 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 61.399 56.509 52.395 48.890 45.872 43.249 40.951 38.925 37.130 35.534 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 61.394 56.506 52.392 48.888 45.870 43.247 40.949 38.923 37.128 35.531 34.108 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 61.388 56.502 52.389 48.885 45.867 43.244 40.946 38.920 37.124 35.526 34.103 32.839 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 61.379 56.496 52.384 48.881 45.863 43.240 40.942 38.916 37.119 35.521 34.096 32.829 31.717 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 61.368 56.488 52.378 48.875 45.858 43.235 40.937 38.910 37.113 35.514 34.087 32.817 31.698 30.753 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 61.353 56.478 52.370 48.868 45.851 43.228 40.930 38.903 37.105 35.505 34.076 32.802 31.675 30.705 30.010 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 61.341 56.470 52.363 48.862 45.846 43.223 40.925 38.897 37.099 35.498 34.068 32.792 31.659 30.676 29.901 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 61.325 56.458 52.354 48.854 45.838 43.216 40.917 38.889 37.090 35.488 34.056 32.777 31.638 30.640 29.809 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 61.308 56.446 52.344 48.846 45.830 43.208 40.910 38.881 37.082 35.478 34.045 32.763 31.619 30.610 29.747 30.050 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 61.291 56.435 52.335 48.837 45.823 43.201 40.902 38.874 37.073 35.468 34.034 32.749 31.601 30.584 29.701 28.853 29.154 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 61.274 56.423 52.325 48.829 45.815 43.193 40.894 38.866 37.065 35.459 34.023 32.736 31.585 30.561 29.663 28.523 28.496 28.630 28.967 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 61.257 56.411 52.316 48.820 45.807 43.185 40.887 38.858 37.056 35.450 34.012 32.723 31.569 30.540 29.631 28.347 28.214 28.160 28.211 28.381 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 61.240 56.399 52.306 48.812 45.799 43.178 40.879 38.850 37.048 35.441 34.002 32.711 31.554 30.520 29.603 28.230 28.047 27.913 27.840 27.841 27.921 28.069 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 61.223 56.387 52.296 48.803 45.791 43.170 40.871 38.842 37.040 35.431 33.991 32.699 31.540 30.501 29.578 28.143 27.930 27.753 27.618 27.531 27.500 27.525 27.599 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 61.206 56.375 52.286 48.795 45.783 43.162 40.864 38.834 37.031 35.422 33.981 32.688 31.526 30.484 29.555 28.073 27.842 27.638 27.466 27.329 27.233 27.179 27.168 27.194 27.247 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 61.189 56.362 52.276 48.786 45.775 43.154 40.856 38.826 37.023 35.413 33.971 32.676 31.512 30.467 29.533 28.016 27.771 27.549 27.353 27.185 27.047 26.943 26.873 26.837 26.829 26.845 26.875 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 61.172 56.350 52.266 48.777 45.767 43.147 40.848 38.818 37.015 35.405 33.962 32.665 31.499 30.451 29.512 27.967 27.712 27.477 27.264 27.074 26.909 26.772 26.662 26.580 26.525 26.494 26.482 26.483 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 61.155 56.338 52.256 48.768 45.759 43.139 40.840 38.810 37.006 35.396 33.952 32.654 31.486 30.435 29.493 27.924 27.661 27.417 27.191 26.986 26.802 26.640 26.502 26.388 26.297 26.228 26.179 26.147 26.127 26.115 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 61.137 56.326 52.246 48.759 45.750 43.131 40.833 38.802 36.998 35.387 33.942 32.643 31.474 30.420 29.474 27.887 27.617 27.365 27.130 26.912 26.714 26.535 26.376 26.238 26.121 26.023 25.944 25.882 25.834 25.797 25.768 99999.999 99999.999 99999.999 99999.999 99999.999 61.120 56.313 52.236 48.750 45.742 43.123 40.825 38.794 36.990 35.378 33.933 32.633 31.461 30.406 29.456 27.852 27.578 27.319 27.076 26.850 26.641 26.448 26.274 26.118 25.980 25.860 25.758 25.671 25.598 25.538 25.488 25.446 25.409 99999.999 99999.999 99999.999 61.103 56.301 52.226 48.741 45.734 43.115 40.817 38.786 36.982 35.370 33.924 32.622 31.449 30.391 29.438 27.821 27.543 27.279 27.030 26.796 26.578 26.375 26.189 26.019 25.865 25.728 25.606 25.499 25.406 25.326 25.257 25.196 25.143 25.095 99999.999 99999.999 61.085 56.288 52.216 48.732 45.725 43.107 40.809 38.779 36.974 35.361 33.914 32.612 31.438 30.377 29.421 27.793 27.510 27.242 26.988 26.748 26.523 26.312 26.116 25.935 25.769 25.617 25.481 25.358 25.248 25.150 25.064 24.987 24.918 24.856 24.800 24.748 61.068 56.276 52.205 48.723 45.717 43.099 40.801 38.771 36.966 35.353 33.905 32.602 31.426 30.364 29.405 27.766 27.481 27.209 26.950 26.706 26.474 26.257 26.053 25.863 25.687 25.524 25.375 25.239 25.115 25.003 24.902 24.810 24.728 24.652 24.583 24.520 60.893 56.149 52.101 48.631 45.632 43.018 40.722 38.692 36.885 35.269 33.817 32.507 31.322 30.246 29.268 27.569 27.266 26.975 26.694 26.424 26.164 25.914 25.674 25.444 25.222 25.010 24.807 24.612 24.425 24.246 24.075 23.911 23.755 23.605 23.462 23.326 60.716 56.019 51.993 48.536 45.544 42.935 40.642 38.613 36.806 35.189 33.734 32.421 31.230 30.147 29.159 27.432 27.121 26.822 26.532 26.252 25.982 25.721 25.469 25.225 24.990 24.762 24.542 24.330 24.124 23.926 23.734 23.548 23.369 23.196 23.028 22.866 60.538 55.887 51.883 48.439 45.455 42.851 40.561 38.534 36.728 35.110 33.655 32.339 31.144 30.057 29.064 27.320 27.006 26.702 26.408 26.123 25.847 25.581 25.322 25.072 24.830 24.595 24.367 24.147 23.933 23.726 23.524 23.329 23.140 22.956 22.778 22.605 60.360 55.754 51.772 48.341 45.365 42.766 40.480 38.455 36.650 35.033 33.577 32.260 31.064 29.973 28.977 27.223 26.906 26.600 26.303 26.015 25.736 25.466 25.204 24.950 24.704 24.465 24.233 24.008 23.789 23.577 23.371 23.171 22.976 22.787 22.603 22.424 60.181 55.621 51.661 48.242 45.275 42.681 40.399 38.376 36.573 34.957 33.501 32.183 30.986 29.894 28.895 27.135 26.817 26.508 26.209 25.920 25.639 25.366 25.102 24.846 24.597 24.356 24.121 23.893 23.672 23.456 23.247 23.044 22.846 22.653 22.466 22.283 60.001 55.486 51.549 48.143 45.184 42.596 40.318 38.298 36.497 34.882 33.426 32.109 30.911 29.818 28.818 27.054 26.734 26.424 26.124 25.833 25.551 25.277 25.011 24.753 24.503 24.260 24.023 23.793 23.570 23.353 23.141 22.936 22.736 22.541 22.351 22.167 59.821 55.352 51.436 48.043 45.093 42.511 40.237 38.220 36.421 34.808 33.353 32.036 30.838 29.745 28.744 26.977 26.656 26.346 26.045 25.753 25.470 25.195 24.928 24.669 24.417 24.173 23.935 23.704 23.479 23.261 23.048 22.841 22.639 22.443 22.252 22.066 99999.999 55.218 51.323 47.944 45.002 42.427 40.157 38.143 36.347 34.735 33.281 31.965 30.767 29.674 28.672 26.903 26.583 26.272 25.970 25.677 25.393 25.118 24.850 24.590 24.338 24.093 23.854 23.622 23.396 23.177 22.963 22.755 22.552 22.355 22.163 21.975 HUO3- HUO3- P-T:All Charge =-1. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 5 -3.250 1 -0.250 4 1.000 30 0.250 6 2.000 2 16.307 15.949 15.622 15.333 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.307 15.949 15.622 15.333 15.080 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.306 15.948 15.621 15.333 15.080 14.861 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.304 15.946 15.620 15.331 15.078 14.859 14.672 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.301 15.943 15.617 15.329 15.076 14.857 14.670 14.514 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.295 15.939 15.613 15.325 15.073 14.854 14.667 14.510 14.384 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.287 15.932 15.607 15.319 15.067 14.848 14.661 14.505 14.378 14.284 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.275 15.922 15.599 15.311 15.059 14.841 14.654 14.497 14.370 14.274 14.216 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.259 15.909 15.587 15.300 15.049 14.830 14.643 14.486 14.358 14.262 14.201 14.186 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.238 15.891 15.570 15.285 15.034 14.816 14.629 14.471 14.343 14.245 14.182 14.163 14.204 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.209 15.867 15.549 15.265 15.015 14.798 14.611 14.452 14.323 14.224 14.158 14.133 14.164 14.288 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.173 15.837 15.522 15.240 14.991 14.774 14.587 14.428 14.298 14.196 14.126 14.095 14.114 14.211 14.497 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.144 15.813 15.501 15.220 14.972 14.756 14.569 14.410 14.278 14.175 14.103 14.067 14.077 14.158 14.388 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.104 15.779 15.470 15.192 14.945 14.729 14.542 14.383 14.250 14.145 14.070 14.028 14.028 14.088 14.265 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.063 15.745 15.440 15.164 14.919 14.703 14.516 14.357 14.223 14.116 14.037 13.990 13.980 14.024 14.162 14.809 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 16.022 15.711 15.410 15.136 14.892 14.677 14.490 14.330 14.196 14.087 14.005 13.953 13.936 13.964 14.072 14.375 14.622 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.982 15.677 15.380 15.108 14.865 14.651 14.465 14.304 14.169 14.059 13.974 13.918 13.893 13.909 13.992 14.194 14.331 14.526 14.803 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.942 15.644 15.349 15.080 14.839 14.625 14.439 14.279 14.143 14.031 13.944 13.883 13.852 13.857 13.919 14.070 14.165 14.290 14.456 14.673 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.901 15.610 15.319 15.052 14.812 14.600 14.414 14.253 14.116 14.003 13.914 13.850 13.813 13.809 13.853 13.972 14.044 14.135 14.250 14.396 14.577 14.792 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.861 15.576 15.289 15.024 14.786 14.574 14.388 14.227 14.090 13.976 13.885 13.817 13.775 13.763 13.792 13.890 13.946 14.016 14.104 14.212 14.343 14.499 14.678 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.821 15.543 15.259 14.996 14.759 14.549 14.363 14.202 14.064 13.949 13.856 13.786 13.739 13.720 13.736 13.817 13.862 13.919 13.988 14.072 14.173 14.292 14.429 14.583 14.749 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.781 15.509 15.229 14.969 14.733 14.523 14.338 14.177 14.039 13.922 13.828 13.755 13.704 13.679 13.684 13.751 13.788 13.835 13.891 13.959 14.040 14.134 14.243 14.365 14.500 14.643 14.790 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.741 15.476 15.200 14.941 14.707 14.498 14.313 14.152 14.013 13.896 13.800 13.725 13.671 13.640 13.636 13.690 13.721 13.760 13.807 13.863 13.929 14.006 14.095 14.194 14.304 14.423 14.548 14.675 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.701 15.443 15.170 14.913 14.681 14.473 14.288 14.127 13.988 13.870 13.772 13.695 13.638 13.602 13.591 13.634 13.660 13.692 13.731 13.778 13.834 13.898 13.971 14.054 14.146 14.246 14.352 14.462 14.573 14.682 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 15.661 15.409 15.140 14.886 14.655 14.447 14.264 14.103 13.963 13.844 13.745 13.666 13.606 13.567 13.550 13.581 13.603 13.630 13.663 13.703 13.749 13.804 13.866 13.936 14.013 14.098 14.189 14.284 14.382 14.479 14.575 99999.999 99999.999 99999.999 99999.999 99999.999 15.621 15.376 15.110 14.858 14.629 14.422 14.239 14.078 13.938 13.818 13.718 13.638 13.575 13.533 13.510 13.531 13.549 13.572 13.600 13.633 13.673 13.720 13.773 13.832 13.899 13.972 14.050 14.133 14.219 14.306 14.392 14.476 14.555 99999.999 99999.999 99999.999 15.581 15.343 15.081 14.831 14.603 14.397 14.215 14.054 13.913 13.793 13.692 13.610 13.545 13.500 13.473 13.484 13.498 13.517 13.541 13.570 13.604 13.644 13.689 13.741 13.798 13.861 13.929 14.001 14.077 14.155 14.233 14.310 14.384 14.454 99999.999 99999.999 15.542 15.310 15.051 14.804 14.577 14.372 14.190 14.029 13.889 13.768 13.666 13.582 13.516 13.468 13.438 13.439 13.450 13.466 13.486 13.510 13.539 13.574 13.613 13.658 13.708 13.763 13.822 13.886 13.953 14.022 14.093 14.163 14.232 14.298 14.360 14.416 15.502 15.276 15.021 14.776 14.551 14.347 14.166 14.005 13.865 13.743 13.640 13.555 13.487 13.436 13.403 13.395 13.404 13.417 13.433 13.454 13.479 13.509 13.543 13.582 13.626 13.674 13.726 13.782 13.842 13.904 13.967 14.032 14.095 14.157 14.216 14.271 15.109 14.948 14.728 14.506 14.296 14.103 13.927 13.769 13.628 13.504 13.394 13.300 13.219 13.152 13.098 13.029 13.022 13.017 13.014 13.013 13.015 13.019 13.025 13.034 13.045 13.058 13.073 13.091 13.110 13.131 13.155 13.180 13.206 13.233 13.262 13.291 14.723 14.625 14.440 14.240 14.046 13.864 13.696 13.543 13.404 13.278 13.166 13.066 12.978 12.901 12.835 12.734 12.718 12.704 12.692 12.682 12.673 12.665 12.660 12.655 12.653 12.652 12.652 12.654 12.658 12.663 12.669 12.676 12.685 12.695 12.706 12.718 14.342 14.306 14.156 13.979 13.801 13.630 13.471 13.323 13.187 13.063 12.950 12.847 12.755 12.672 12.598 12.477 12.457 12.438 12.420 12.403 12.388 12.374 12.362 12.350 12.340 12.331 12.324 12.317 12.312 12.307 12.304 12.302 12.301 12.301 12.302 12.304 13.964 13.991 13.875 13.721 13.560 13.401 13.251 13.109 12.977 12.855 12.743 12.640 12.545 12.459 12.380 12.246 12.222 12.200 12.178 12.158 12.139 12.121 12.104 12.088 12.073 12.059 12.046 12.034 12.023 12.013 12.004 11.996 11.989 11.982 11.977 11.972 13.591 13.679 13.598 13.467 13.322 13.176 13.035 12.900 12.773 12.655 12.544 12.441 12.345 12.257 12.176 12.032 12.007 11.982 11.958 11.935 11.913 11.892 11.872 11.853 11.835 11.817 11.801 11.785 11.771 11.757 11.744 11.731 11.720 11.709 11.700 11.691 13.220 13.370 13.324 13.217 13.088 12.954 12.823 12.695 12.574 12.460 12.351 12.250 12.154 12.065 11.982 11.833 11.806 11.779 11.754 11.729 11.706 11.683 11.660 11.639 11.618 11.599 11.580 11.561 11.544 11.527 11.512 11.496 11.482 11.468 11.456 11.443 12.852 13.065 13.053 12.969 12.857 12.736 12.614 12.495 12.379 12.269 12.164 12.064 11.970 11.881 11.797 11.645 11.616 11.589 11.562 11.536 11.511 11.487 11.463 11.440 11.418 11.397 11.376 11.356 11.337 11.318 11.300 11.283 11.266 11.251 11.235 11.221 99999.999 12.761 12.785 12.723 12.628 12.520 12.409 12.297 12.188 12.083 11.981 11.884 11.791 11.703 11.619 11.465 11.436 11.408 11.381 11.354 11.328 11.303 11.278 11.254 11.231 11.208 11.186 11.165 11.144 11.124 11.105 11.086 11.068 11.051 11.034 11.018 HUO3- HUO3- P-T:All Charge =-1. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 4 -3.000 1 -0.500 31 1.000 30 2.000 2 54.332 50.528 47.232 44.362 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 54.332 50.528 47.232 44.362 41.843 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 54.331 50.527 47.232 44.361 41.842 39.615 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 54.330 50.526 47.231 44.361 41.842 39.615 37.633 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 54.328 50.525 47.230 44.359 41.840 39.613 37.632 35.858 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 54.325 50.522 47.227 44.357 41.839 39.612 37.630 35.856 34.261 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 54.319 50.518 47.224 44.354 41.836 39.609 37.627 35.853 34.258 32.820 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 54.312 50.513 47.219 44.350 41.832 39.605 37.623 35.849 34.254 32.815 31.515 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 54.302 50.505 47.213 44.344 41.826 39.599 37.617 35.843 34.247 32.808 31.507 30.335 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 54.289 50.495 47.204 44.336 41.818 39.592 37.610 35.835 34.239 32.799 31.497 30.322 29.268 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 54.271 50.482 47.193 44.326 41.809 39.582 37.600 35.825 34.228 32.787 31.483 30.305 29.246 28.308 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 54.248 50.464 47.178 44.312 41.796 39.570 37.587 35.812 34.215 32.772 31.466 30.284 29.219 28.271 27.464 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 54.231 50.451 47.166 44.302 41.786 39.560 37.578 35.802 34.204 32.760 31.453 30.269 29.199 28.244 27.422 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 54.205 50.431 47.150 44.287 41.772 39.546 37.564 35.788 34.189 32.744 31.434 30.247 29.172 28.207 27.367 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 54.180 50.412 47.133 44.272 41.757 39.532 37.550 35.773 34.174 32.727 31.416 30.226 29.146 28.172 27.316 25.477 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 54.154 50.392 47.116 44.256 41.743 39.518 37.536 35.759 34.159 32.711 31.398 30.205 29.121 28.140 27.269 25.580 25.248 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 54.129 50.373 47.099 44.241 41.728 39.504 37.522 35.745 34.144 32.696 31.381 30.185 29.097 28.109 27.226 25.556 25.259 24.958 24.644 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 54.104 50.353 47.083 44.226 41.714 39.490 37.508 35.731 34.129 32.680 31.364 30.166 29.074 28.080 27.186 25.522 25.230 24.944 24.661 24.377 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 54.079 50.334 47.066 44.211 41.700 39.476 37.494 35.716 34.115 32.664 31.347 30.147 29.052 28.053 27.150 25.488 25.196 24.912 24.635 24.364 24.097 23.833 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 54.053 50.314 47.049 44.195 41.685 39.462 37.480 35.702 34.100 32.649 31.330 30.128 29.031 28.027 27.116 25.456 25.162 24.877 24.601 24.333 24.072 23.815 23.563 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 54.028 50.295 47.032 44.180 41.671 39.448 37.466 35.688 34.086 32.634 31.314 30.110 29.010 28.003 27.084 25.425 25.129 24.843 24.566 24.298 24.037 23.783 23.536 23.292 23.053 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 54.003 50.275 47.016 44.165 41.657 39.434 37.452 35.674 34.071 32.619 31.298 30.093 28.990 27.980 27.055 25.395 25.098 24.810 24.531 24.262 24.001 23.747 23.500 23.259 23.023 22.790 22.560 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 53.978 50.256 46.999 44.150 41.642 39.420 37.439 35.661 34.057 32.604 31.282 30.076 28.971 27.958 27.028 25.367 25.068 24.778 24.498 24.227 23.964 23.710 23.462 23.222 22.986 22.756 22.529 22.304 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 53.952 50.236 46.982 44.134 41.628 39.406 37.425 35.647 34.043 32.589 31.267 30.059 28.952 27.936 27.003 25.339 25.039 24.748 24.466 24.194 23.929 23.673 23.425 23.183 22.948 22.718 22.492 22.270 22.050 21.830 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 53.927 50.216 46.965 44.119 41.613 39.392 37.411 35.633 34.029 32.575 31.251 30.042 28.934 27.916 26.979 25.313 25.011 24.719 24.436 24.161 23.896 23.638 23.388 23.146 22.910 22.679 22.454 22.233 22.015 21.798 21.583 99999.999 99999.999 99999.999 99999.999 99999.999 53.902 50.197 46.948 44.104 41.599 39.379 37.397 35.619 34.015 32.560 31.236 30.026 28.916 27.897 26.957 25.288 24.985 24.691 24.406 24.131 23.864 23.604 23.353 23.109 22.872 22.641 22.415 22.194 21.977 21.763 21.550 21.339 21.127 99999.999 99999.999 99999.999 53.877 50.177 46.931 44.088 41.585 39.365 37.384 35.605 34.001 32.546 31.221 30.010 28.899 27.878 26.936 25.263 24.959 24.664 24.378 24.101 23.833 23.572 23.319 23.074 22.835 22.603 22.377 22.156 21.939 21.725 21.515 21.306 21.098 20.890 99999.999 99999.999 53.852 50.158 46.914 44.073 41.570 39.351 37.370 35.592 33.987 32.531 31.206 29.994 28.882 27.859 26.916 25.239 24.934 24.638 24.351 24.073 23.803 23.541 23.287 23.040 22.800 22.567 22.339 22.118 21.900 21.687 21.478 21.271 21.066 20.861 20.657 20.453 53.827 50.138 46.897 44.058 41.556 39.337 37.356 35.578 33.973 32.517 31.191 29.978 28.865 27.842 26.897 25.216 24.910 24.613 24.325 24.045 23.774 23.511 23.256 23.007 22.766 22.532 22.303 22.081 21.863 21.650 21.440 21.234 21.031 20.829 20.628 20.428 53.579 49.943 46.728 43.904 41.412 39.199 37.221 35.444 33.837 32.378 31.048 29.829 28.709 27.676 26.720 25.011 24.698 24.394 24.098 23.811 23.531 23.259 22.994 22.736 22.485 22.241 22.003 21.771 21.544 21.324 21.108 20.898 20.693 20.492 20.295 20.102 53.333 49.748 46.559 43.750 41.268 39.061 37.088 35.312 33.706 32.246 30.913 29.690 28.565 27.526 26.564 24.838 24.521 24.212 23.912 23.620 23.335 23.058 22.788 22.524 22.268 22.017 21.773 21.535 21.303 21.076 20.854 20.638 20.427 20.220 20.018 19.821 53.090 49.555 46.391 43.598 41.125 38.925 36.956 35.183 33.579 32.118 30.784 29.559 28.431 27.388 26.421 24.683 24.364 24.052 23.749 23.454 23.166 22.885 22.612 22.345 22.084 21.830 21.582 21.340 21.104 20.873 20.647 20.426 20.211 20.000 19.794 19.592 52.850 49.363 46.224 43.445 40.983 38.790 36.826 35.057 33.454 31.994 30.660 29.434 28.304 27.258 26.288 24.542 24.221 23.907 23.602 23.305 23.014 22.731 22.455 22.186 21.923 21.666 21.416 21.171 20.931 20.697 20.469 20.245 20.026 19.812 19.603 19.398 52.611 49.172 46.058 43.294 40.842 38.657 36.698 34.932 33.331 31.873 30.539 29.313 28.182 27.135 26.162 24.411 24.088 23.773 23.466 23.167 22.876 22.591 22.313 22.042 21.777 21.519 21.266 21.019 20.777 20.541 20.311 20.085 19.864 19.648 19.436 19.229 52.375 48.982 45.892 43.144 40.703 38.525 36.571 34.809 33.211 31.755 30.422 29.196 28.064 27.016 26.043 24.287 23.963 23.647 23.339 23.039 22.746 22.461 22.181 21.909 21.643 21.383 21.129 20.880 20.637 20.400 20.167 19.940 19.717 19.499 19.286 19.077 52.140 48.794 45.728 42.996 40.564 38.394 36.446 34.688 33.093 31.639 30.307 29.082 27.951 26.902 25.928 24.169 23.845 23.528 23.220 22.919 22.625 22.338 22.058 21.785 21.517 21.256 21.001 20.751 20.507 20.269 20.035 19.806 19.582 19.363 19.148 18.938 99999.999 48.608 45.566 42.848 40.427 38.264 36.322 34.569 32.977 31.526 30.195 28.971 27.841 26.792 25.817 24.057 23.732 23.415 23.106 22.804 22.510 22.222 21.942 21.667 21.399 21.138 20.881 20.631 20.386 20.146 19.912 19.682 19.457 19.237 19.021 18.810 UO2OH,aq UO2OH(AQ) P-T:All Charge = 0. Radius(Å) = 5.00 Alk. = 0.000 Ref: Shock07 5 -2.125 1 -0.125 4 1.000 30 1.500 2 0.125 6 22.488 20.900 19.581 18.469 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.488 20.900 19.581 18.469 17.519 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.487 20.900 19.580 18.468 17.519 16.697 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.486 20.899 19.580 18.468 17.518 16.697 15.978 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.484 20.897 19.579 18.467 17.517 16.696 15.978 15.341 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.481 20.895 19.577 18.465 17.516 16.695 15.977 15.340 14.770 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.477 20.892 19.574 18.463 17.514 16.694 15.975 15.339 14.769 14.252 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.471 20.887 19.570 18.460 17.512 16.691 15.974 15.338 14.769 14.252 13.774 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.462 20.881 19.565 18.455 17.508 16.688 15.971 15.336 14.767 14.252 13.775 13.327 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.450 20.872 19.558 18.449 17.503 16.684 15.968 15.333 14.766 14.251 13.777 13.331 12.908 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.435 20.860 19.548 18.441 17.496 16.678 15.963 15.330 14.764 14.251 13.779 13.336 12.917 12.529 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.415 20.845 19.536 18.431 17.487 16.671 15.957 15.325 14.761 14.250 13.781 13.343 12.928 12.535 12.231 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.400 20.834 19.526 18.423 17.480 16.665 15.952 15.322 14.758 14.249 13.782 13.347 12.936 12.545 12.177 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.377 20.817 19.512 18.411 17.470 16.656 15.945 15.316 14.755 14.247 13.783 13.353 12.948 12.563 12.171 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.355 20.800 19.498 18.399 17.460 16.648 15.938 15.311 14.751 14.245 13.784 13.358 12.960 12.581 12.192 14.155 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.332 20.783 19.484 18.387 17.449 16.639 15.930 15.305 14.746 14.243 13.785 13.363 12.970 12.600 12.221 12.746 13.326 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.310 20.765 19.470 18.375 17.439 16.630 15.923 15.299 14.742 14.241 13.785 13.366 12.980 12.617 12.252 12.394 12.588 12.948 13.472 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.287 20.748 19.456 18.363 17.428 16.621 15.915 15.293 14.737 14.238 13.784 13.370 12.988 12.632 12.282 12.232 12.302 12.450 12.698 13.038 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.264 20.731 19.441 18.350 17.418 16.612 15.908 15.286 14.733 14.235 13.784 13.372 12.994 12.646 12.309 12.138 12.153 12.211 12.325 12.505 12.741 13.004 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.241 20.713 19.427 18.338 17.407 16.602 15.900 15.280 14.728 14.232 13.782 13.373 13.000 12.658 12.333 12.078 12.061 12.073 12.120 12.209 12.343 12.515 12.709 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.218 20.696 19.412 18.326 17.396 16.593 15.892 15.273 14.723 14.228 13.781 13.374 13.005 12.668 12.353 12.035 12.000 11.984 11.993 12.030 12.100 12.201 12.331 12.477 12.626 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.195 20.678 19.398 18.313 17.385 16.583 15.884 15.266 14.717 14.224 13.779 13.375 13.008 12.675 12.370 12.005 11.956 11.923 11.908 11.913 11.942 11.996 12.074 12.173 12.286 12.404 12.520 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.172 20.661 19.383 18.300 17.374 16.574 15.875 15.260 14.712 14.220 13.777 13.374 13.010 12.681 12.382 11.982 11.924 11.879 11.848 11.832 11.834 11.856 11.897 11.957 12.034 12.123 12.218 12.316 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.149 20.643 19.369 18.288 17.363 16.564 15.867 15.253 14.706 14.216 13.774 13.374 13.012 12.685 12.391 11.965 11.900 11.846 11.804 11.773 11.757 11.756 11.771 11.803 11.849 11.910 11.980 12.058 12.140 12.224 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 22.126 20.625 19.354 18.275 17.352 16.555 15.859 15.246 14.700 14.212 13.771 13.372 13.012 12.687 12.396 11.951 11.882 11.821 11.770 11.730 11.700 11.683 11.679 11.689 11.712 11.748 11.796 11.853 11.917 11.987 12.060 99999.999 99999.999 99999.999 99999.999 99999.999 22.103 20.607 19.339 18.262 17.341 16.545 15.850 15.238 14.694 14.207 13.768 13.371 13.012 12.688 12.399 11.940 11.867 11.802 11.745 11.696 11.657 11.628 11.610 11.604 11.609 11.626 11.653 11.691 11.737 11.791 11.850 11.915 11.984 99999.999 99999.999 99999.999 22.079 20.589 19.324 18.249 17.330 16.535 15.842 15.231 14.688 14.203 13.765 13.369 13.011 12.688 12.400 11.931 11.856 11.787 11.724 11.670 11.624 11.586 11.558 11.539 11.530 11.531 11.543 11.564 11.593 11.631 11.676 11.727 11.784 11.846 99999.999 99999.999 22.056 20.571 19.309 18.237 17.318 16.525 15.833 15.224 14.682 14.198 13.761 13.366 13.009 12.687 12.399 11.924 11.846 11.774 11.708 11.649 11.597 11.553 11.516 11.488 11.469 11.458 11.456 11.463 11.478 11.502 11.533 11.570 11.614 11.664 11.720 11.781 22.032 20.553 19.294 18.224 17.307 16.515 15.824 15.216 14.676 14.193 13.757 13.364 13.008 12.686 12.398 11.919 11.839 11.764 11.695 11.633 11.576 11.527 11.484 11.448 11.420 11.400 11.387 11.383 11.386 11.397 11.415 11.440 11.472 11.510 11.554 11.603 21.794 20.370 19.141 18.091 17.190 16.411 15.733 15.136 14.608 14.136 13.713 13.330 12.983 12.669 12.384 11.892 11.805 11.722 11.643 11.566 11.493 11.424 11.357 11.294 11.234 11.177 11.123 11.073 11.025 10.981 10.940 10.903 10.868 10.837 10.809 10.785 21.552 20.184 18.984 17.955 17.069 16.303 15.636 15.050 14.532 14.071 13.658 13.285 12.948 12.641 12.363 11.879 11.792 11.709 11.629 11.551 11.476 11.404 11.334 11.267 11.202 11.139 11.078 11.020 10.963 10.909 10.856 10.805 10.756 10.709 10.663 10.619 21.307 19.994 18.825 17.816 16.945 16.192 15.535 14.960 14.451 13.999 13.595 13.232 12.903 12.605 12.334 11.862 11.777 11.695 11.616 11.540 11.466 11.395 11.326 11.259 11.194 11.131 11.070 11.010 10.953 10.897 10.842 10.789 10.737 10.686 10.637 10.589 21.059 19.802 18.663 17.674 16.819 16.078 15.432 14.866 14.366 13.923 13.528 13.173 12.852 12.562 12.298 11.839 11.756 11.677 11.600 11.525 11.453 11.384 11.316 11.251 11.187 11.126 11.066 11.007 10.951 10.896 10.842 10.789 10.738 10.688 10.639 10.591 20.810 19.609 18.500 17.531 16.691 15.962 15.327 14.770 14.279 13.844 13.456 13.109 12.796 12.513 12.256 11.810 11.729 11.652 11.577 11.505 11.435 11.367 11.302 11.238 11.177 11.117 11.059 11.002 10.947 10.894 10.841 10.790 10.741 10.692 10.644 10.597 20.560 19.415 18.336 17.387 16.562 15.845 15.220 14.672 14.189 13.762 13.381 13.041 12.735 12.459 12.209 11.775 11.697 11.622 11.549 11.479 11.411 11.346 11.282 11.221 11.161 11.103 11.047 10.992 10.939 10.887 10.837 10.787 10.739 10.692 10.646 10.601 20.309 19.220 18.171 17.242 16.432 15.727 15.112 14.573 14.098 13.677 13.304 12.971 12.671 12.402 12.158 11.735 11.660 11.587 11.516 11.448 11.383 11.319 11.258 11.198 11.140 11.084 11.030 10.977 10.926 10.876 10.827 10.779 10.733 10.688 10.644 10.600 99999.999 19.026 18.006 17.097 16.302 15.609 15.003 14.472 14.005 13.592 13.225 12.898 12.605 12.342 12.104 11.692 11.619 11.548 11.479 11.413 11.350 11.288 11.228 11.170 11.115 11.060 11.008 10.957 10.907 10.859 10.812 10.766 10.721 10.678 10.635 10.594 UO2OH,aq UO2OH(AQ) P-T:All Charge = 0. Radius(Å) = 5.00 Alk. = 0.000 Ref: Shock07 4 -2.000 1 -0.250 31 1.000 30 1.500 2 41.500 38.190 35.386 32.983 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.500 38.190 35.386 32.983 30.900 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.499 38.189 35.385 32.983 30.900 29.075 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.499 38.189 35.385 32.983 30.900 29.075 27.458 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.498 38.188 35.385 32.982 30.900 29.074 27.458 26.013 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.496 38.187 35.384 32.982 30.899 29.074 27.458 26.013 24.708 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.493 38.185 35.382 32.981 30.899 29.074 27.458 26.013 24.709 23.520 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.489 38.183 35.381 32.979 30.898 29.073 27.458 26.014 24.710 23.522 22.424 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.483 38.179 35.378 32.977 30.896 29.073 27.458 26.015 24.712 23.524 22.428 21.401 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.476 38.174 35.375 32.975 30.895 29.072 27.458 26.015 24.714 23.528 22.434 21.411 20.440 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.466 38.168 35.370 32.972 30.892 29.070 27.458 26.016 24.716 23.532 22.441 21.423 20.458 19.539 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.453 38.159 35.364 32.967 30.889 29.069 27.457 26.017 24.719 23.538 22.450 21.437 20.480 19.565 18.715 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.443 38.153 35.359 32.964 30.887 29.067 27.457 26.018 24.721 23.541 22.457 21.448 20.497 19.588 18.695 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.428 38.143 35.352 32.958 30.883 29.065 27.456 26.019 24.724 23.546 22.466 21.463 20.521 19.622 18.722 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.413 38.133 35.345 32.953 30.879 29.062 27.454 26.019 24.726 23.551 22.474 21.476 20.543 19.655 18.768 19.489 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.398 38.123 35.337 32.947 30.875 29.059 27.453 26.019 24.728 23.555 22.481 21.489 20.563 19.687 18.819 18.348 18.639 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.383 38.113 35.330 32.942 30.870 29.056 27.451 26.019 24.729 23.559 22.488 21.500 20.582 19.717 18.869 18.075 18.052 18.164 18.392 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.368 38.103 35.322 32.936 30.866 29.053 27.450 26.019 24.731 23.562 22.494 21.511 20.599 19.744 18.915 17.958 17.835 17.778 17.800 17.890 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.353 38.093 35.315 32.930 30.861 29.050 27.448 26.018 24.732 23.565 22.500 21.520 20.614 19.768 18.958 17.896 17.729 17.599 17.518 17.488 17.501 17.524 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.337 38.082 35.307 32.924 30.857 29.046 27.445 26.017 24.733 23.568 22.505 21.529 20.628 19.790 18.995 17.861 17.669 17.503 17.369 17.270 17.207 17.174 17.151 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.322 38.072 35.299 32.918 30.852 29.043 27.443 26.016 24.733 23.570 22.510 21.537 20.640 19.809 19.028 17.840 17.633 17.446 17.282 17.143 17.032 16.947 16.884 16.832 16.778 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.306 38.061 35.291 32.911 30.847 29.039 27.441 26.015 24.734 23.573 22.514 21.544 20.651 19.826 19.055 17.827 17.611 17.411 17.228 17.065 16.922 16.802 16.703 16.620 16.547 16.478 16.405 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.291 38.050 35.283 32.905 30.842 29.035 27.438 26.014 24.734 23.574 22.518 21.550 20.660 19.840 19.078 17.820 17.598 17.388 17.193 17.014 16.852 16.708 16.581 16.471 16.375 16.289 16.209 16.130 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.275 38.040 35.275 32.898 30.837 29.031 27.435 26.012 24.734 23.576 22.521 21.556 20.669 19.852 19.097 17.817 17.590 17.374 17.171 16.981 16.805 16.644 16.498 16.367 16.250 16.146 16.050 15.962 15.879 15.798 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 41.259 38.029 35.266 32.892 30.831 29.027 27.432 26.011 24.733 23.577 22.524 21.560 20.676 19.862 19.111 17.817 17.586 17.366 17.157 16.959 16.774 16.601 16.441 16.294 16.160 16.039 15.928 15.827 15.734 15.646 15.564 99999.999 99999.999 99999.999 99999.999 99999.999 41.243 38.018 35.258 32.885 30.826 29.023 27.429 26.009 24.733 23.578 22.527 21.565 20.682 19.870 19.123 17.818 17.585 17.362 17.148 16.945 16.752 16.571 16.401 16.242 16.096 15.960 15.836 15.722 15.616 15.519 15.429 15.346 15.270 99999.999 99999.999 99999.999 41.227 38.007 35.249 32.878 30.821 29.019 27.426 26.007 24.732 23.579 22.529 21.569 20.688 19.877 19.132 17.821 17.586 17.360 17.143 16.936 16.738 16.550 16.373 16.205 16.049 15.902 15.767 15.641 15.524 15.416 15.317 15.225 15.141 15.064 99999.999 99999.999 41.211 37.995 35.241 32.871 30.815 29.014 27.423 26.005 24.731 23.579 22.531 21.572 20.692 19.883 19.139 17.825 17.588 17.360 17.141 16.931 16.729 16.536 16.353 16.179 16.015 15.860 15.715 15.579 15.452 15.334 15.225 15.124 15.031 14.946 14.868 14.799 41.195 37.984 35.232 32.864 30.809 29.010 27.419 26.003 24.730 23.580 22.533 21.575 20.697 19.889 19.145 17.829 17.592 17.362 17.141 16.928 16.724 16.528 16.340 16.161 15.990 15.828 15.676 15.532 15.396 15.270 15.152 15.042 14.940 14.846 14.760 14.682 41.029 37.868 35.141 32.790 30.748 28.959 27.380 25.973 24.712 23.574 22.539 21.594 20.728 19.931 19.195 17.883 17.644 17.411 17.185 16.965 16.751 16.543 16.341 16.145 15.954 15.768 15.588 15.413 15.243 15.078 14.917 14.762 14.612 14.466 14.326 14.190 40.857 37.745 35.044 32.710 30.680 28.902 27.332 25.935 24.684 23.555 22.531 21.597 20.741 19.954 19.228 17.931 17.694 17.463 17.238 17.020 16.807 16.600 16.398 16.201 16.009 15.822 15.639 15.460 15.286 15.115 14.949 14.786 14.627 14.471 14.319 14.170 40.681 37.619 34.943 32.625 30.608 28.839 27.278 25.890 24.647 23.527 22.513 21.588 20.741 19.963 19.246 17.965 17.731 17.503 17.281 17.065 16.855 16.650 16.451 16.256 16.066 15.880 15.699 15.522 15.349 15.179 15.013 14.851 14.692 14.536 14.383 14.233 40.502 37.488 34.838 32.536 30.531 28.773 27.220 25.840 24.605 23.493 22.486 21.570 20.732 19.962 19.252 17.987 17.756 17.531 17.312 17.099 16.891 16.689 16.492 16.300 16.112 15.929 15.751 15.576 15.405 15.238 15.074 14.914 14.757 14.603 14.452 14.304 40.320 37.356 34.730 32.445 30.452 28.703 27.158 25.786 24.558 23.453 22.453 21.545 20.714 19.952 19.250 17.999 17.770 17.548 17.331 17.121 16.916 16.717 16.522 16.333 16.148 15.967 15.791 15.619 15.451 15.286 15.125 14.967 14.812 14.661 14.512 14.366 40.137 37.221 34.620 32.351 30.370 28.631 27.094 25.729 24.508 23.409 22.416 21.514 20.690 19.935 19.240 18.002 17.776 17.556 17.342 17.134 16.932 16.735 16.543 16.356 16.173 15.995 15.821 15.652 15.486 15.323 15.164 15.009 14.857 14.708 14.561 14.418 39.952 37.085 34.509 32.256 30.286 28.556 27.028 25.669 24.455 23.363 22.376 21.480 20.662 19.913 19.224 17.998 17.774 17.557 17.345 17.140 16.939 16.745 16.555 16.370 16.190 16.014 15.842 15.675 15.511 15.351 15.194 15.041 14.891 14.744 14.600 14.459 99999.999 36.949 34.397 32.159 30.201 28.481 26.960 25.608 24.400 23.314 22.332 21.442 20.630 19.886 19.203 17.988 17.766 17.551 17.342 17.138 16.940 16.748 16.560 16.377 16.199 16.025 15.855 15.690 15.528 15.370 15.215 15.064 14.916 14.771 14.629 14.490 UO2OH+ UO2OH+ P-T:All Charge = 1. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 3 -1.000 1 1.000 30 1.000 2 5.933 5.217 4.644 4.178 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.933 5.217 4.644 4.178 3.791 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.933 5.217 4.644 4.178 3.791 3.466 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.933 5.217 4.644 4.178 3.791 3.466 3.189 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.932 5.217 4.644 4.178 3.791 3.467 3.190 2.949 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.931 5.217 4.644 4.178 3.792 3.467 3.190 2.950 2.739 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.930 5.216 4.644 4.178 3.792 3.467 3.191 2.951 2.740 2.550 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.928 5.215 4.644 4.178 3.792 3.468 3.191 2.952 2.741 2.552 2.376 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.926 5.214 4.644 4.178 3.793 3.469 3.193 2.953 2.743 2.554 2.380 2.213 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.922 5.213 4.643 4.178 3.793 3.470 3.194 2.955 2.746 2.557 2.384 2.219 2.059 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.917 5.211 4.643 4.179 3.794 3.471 3.196 2.958 2.749 2.562 2.390 2.227 2.069 1.925 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.910 5.208 4.642 4.179 3.795 3.473 3.198 2.961 2.753 2.567 2.397 2.237 2.082 1.934 1.844 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.905 5.206 4.641 4.179 3.795 3.474 3.200 2.963 2.756 2.571 2.402 2.244 2.092 1.945 1.807 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.898 5.203 4.639 4.178 3.796 3.475 3.202 2.966 2.759 2.576 2.409 2.254 2.107 1.963 1.807 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.890 5.199 4.638 4.178 3.797 3.476 3.204 2.969 2.763 2.581 2.416 2.264 2.121 1.983 1.827 3.550 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.882 5.195 4.636 4.177 3.797 3.477 3.205 2.971 2.767 2.585 2.422 2.273 2.134 2.001 1.854 2.489 2.973 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.874 5.192 4.634 4.177 3.797 3.478 3.207 2.974 2.770 2.590 2.428 2.282 2.147 2.019 1.882 2.230 2.421 2.737 3.181 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.866 5.188 4.632 4.176 3.797 3.479 3.208 2.976 2.773 2.594 2.434 2.290 2.158 2.036 1.909 2.114 2.212 2.367 2.598 2.899 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.858 5.184 4.630 4.175 3.797 3.479 3.210 2.978 2.776 2.598 2.439 2.297 2.169 2.052 1.934 2.048 2.104 2.192 2.322 2.500 2.722 2.965 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.849 5.179 4.628 4.174 3.797 3.480 3.211 2.980 2.778 2.601 2.444 2.304 2.178 2.065 1.957 2.008 2.040 2.093 2.172 2.282 2.425 2.597 2.785 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.840 5.175 4.626 4.173 3.796 3.480 3.212 2.981 2.781 2.605 2.449 2.310 2.187 2.078 1.977 1.981 1.999 2.032 2.081 2.152 2.246 2.363 2.502 2.653 2.807 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.832 5.170 4.623 4.171 3.796 3.480 3.213 2.983 2.783 2.608 2.453 2.316 2.195 2.088 1.993 1.963 1.971 1.991 2.022 2.069 2.132 2.213 2.312 2.426 2.551 2.680 2.808 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.823 5.166 4.620 4.170 3.795 3.480 3.213 2.984 2.785 2.611 2.457 2.321 2.201 2.098 2.007 1.950 1.952 1.962 1.982 2.012 2.055 2.112 2.183 2.268 2.364 2.470 2.580 2.692 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.814 5.161 4.618 4.168 3.794 3.480 3.214 2.985 2.787 2.614 2.461 2.326 2.208 2.106 2.019 1.942 1.939 1.942 1.953 1.973 2.002 2.041 2.092 2.155 2.229 2.312 2.403 2.499 2.598 2.698 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 5.804 5.156 4.615 4.167 3.793 3.480 3.214 2.986 2.789 2.616 2.464 2.330 2.213 2.112 2.028 1.936 1.929 1.928 1.933 1.944 1.963 1.991 2.028 2.074 2.129 2.194 2.267 2.347 2.432 2.520 2.611 99999.999 99999.999 99999.999 99999.999 99999.999 5.795 5.151 4.612 4.165 3.792 3.480 3.215 2.987 2.791 2.619 2.467 2.334 2.218 2.118 2.034 1.932 1.923 1.918 1.918 1.923 1.935 1.954 1.980 2.014 2.056 2.106 2.163 2.228 2.299 2.374 2.454 2.538 2.624 99999.999 99999.999 99999.999 5.786 5.146 4.609 4.163 3.791 3.479 3.215 2.988 2.792 2.621 2.470 2.338 2.222 2.123 2.040 1.930 1.918 1.911 1.907 1.908 1.915 1.926 1.945 1.969 2.000 2.039 2.084 2.136 2.193 2.257 2.325 2.398 2.475 2.555 99999.999 99999.999 5.776 5.141 4.605 4.161 3.790 3.479 3.215 2.989 2.794 2.623 2.473 2.342 2.226 2.127 2.044 1.930 1.916 1.906 1.899 1.897 1.899 1.906 1.918 1.935 1.958 1.987 2.022 2.063 2.110 2.163 2.220 2.282 2.349 2.420 2.494 2.572 5.766 5.135 4.602 4.159 3.789 3.478 3.215 2.990 2.795 2.625 2.476 2.345 2.230 2.131 2.048 1.930 1.914 1.902 1.894 1.889 1.887 1.890 1.897 1.909 1.926 1.947 1.975 2.007 2.044 2.087 2.135 2.188 2.244 2.306 2.371 2.440 5.664 5.077 4.564 4.133 3.771 3.467 3.210 2.990 2.801 2.638 2.495 2.370 2.260 2.165 2.082 1.952 1.931 1.912 1.895 1.879 1.865 1.853 1.842 1.832 1.825 1.818 1.814 1.811 1.810 1.811 1.813 1.818 1.824 1.832 1.842 1.854 5.554 5.011 4.518 4.099 3.746 3.449 3.197 2.982 2.799 2.641 2.504 2.384 2.280 2.188 2.109 1.982 1.961 1.941 1.923 1.906 1.890 1.875 1.861 1.848 1.836 1.825 1.815 1.806 1.798 1.791 1.784 1.778 1.773 1.769 1.765 1.762 5.436 4.938 4.467 4.060 3.716 3.425 3.178 2.969 2.790 2.637 2.504 2.390 2.290 2.204 2.128 2.007 1.987 1.968 1.950 1.934 1.918 1.903 1.889 1.877 1.864 1.853 1.842 1.832 1.823 1.814 1.805 1.797 1.790 1.783 1.776 1.770 5.314 4.861 4.411 4.017 3.681 3.396 3.155 2.950 2.776 2.627 2.499 2.389 2.294 2.212 2.140 2.026 2.007 1.990 1.973 1.957 1.943 1.929 1.916 1.904 1.892 1.881 1.871 1.861 1.852 1.844 1.836 1.828 1.820 1.813 1.806 1.800 5.188 4.780 4.352 3.970 3.643 3.365 3.128 2.928 2.758 2.613 2.489 2.383 2.292 2.214 2.147 2.040 2.022 2.005 1.990 1.975 1.962 1.949 1.937 1.926 1.916 1.906 1.897 1.888 1.880 1.872 1.865 1.858 1.851 1.845 1.839 1.833 5.059 4.696 4.290 3.921 3.602 3.330 3.099 2.903 2.737 2.596 2.476 2.373 2.286 2.211 2.148 2.048 2.031 2.016 2.002 1.988 1.976 1.964 1.954 1.944 1.934 1.925 1.917 1.910 1.903 1.896 1.890 1.884 1.878 1.873 1.868 1.863 4.927 4.610 4.225 3.869 3.559 3.293 3.068 2.876 2.714 2.576 2.459 2.360 2.276 2.205 2.145 2.051 2.036 2.022 2.009 1.997 1.985 1.975 1.965 1.956 1.948 1.940 1.933 1.927 1.921 1.915 1.910 1.905 1.900 1.896 1.892 1.888 99999.999 4.522 4.158 3.815 3.514 3.255 3.034 2.847 2.688 2.554 2.440 2.345 2.264 2.196 2.139 2.051 2.037 2.024 2.012 2.001 1.991 1.982 1.973 1.965 1.958 1.951 1.945 1.940 1.934 1.930 1.926 1.922 1.918 1.915 1.912 1.909 UO4-2 UO4-2 P-T:All Charge =-2. Radius(Å) = 5.00 Alk. = 0.000 Ref: Shock07 3 -4.000 1 1.000 30 2.000 2 35.391 33.026 31.156 29.651 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 35.391 33.026 31.156 29.651 28.432 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 35.391 33.025 31.155 29.651 28.431 27.440 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 35.389 33.024 31.154 29.650 28.430 27.439 26.635 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 35.387 33.022 31.152 29.648 28.429 27.437 26.633 25.988 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 35.383 33.019 31.149 29.646 28.426 27.434 26.630 25.984 25.478 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 35.377 33.014 31.145 29.641 28.422 27.430 26.625 25.979 25.472 25.091 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 35.368 33.007 31.139 29.636 28.416 27.424 26.619 25.972 25.464 25.081 24.823 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 35.357 32.998 31.131 29.628 28.408 27.416 26.610 25.962 25.452 25.067 24.805 24.675 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 35.341 32.986 31.119 29.617 28.397 27.404 26.598 25.949 25.437 25.049 24.782 24.643 24.664 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 35.320 32.969 31.105 29.603 28.383 27.390 26.583 25.932 25.418 25.026 24.752 24.603 24.601 24.831 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 35.294 32.948 31.085 29.585 28.365 27.371 26.563 25.910 25.393 24.997 24.716 24.553 24.527 24.696 25.331 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 35.273 32.931 31.070 29.570 28.351 27.357 26.548 25.894 25.374 24.974 24.688 24.516 24.474 24.606 25.088 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 35.243 32.907 31.049 29.550 28.331 27.336 26.526 25.870 25.347 24.943 24.649 24.466 24.403 24.492 24.848 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 35.214 32.883 31.028 29.530 28.311 27.316 26.504 25.846 25.321 24.912 24.612 24.418 24.337 24.392 24.664 27.695 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 35.184 32.859 31.006 29.509 28.291 27.295 26.483 25.823 25.295 24.883 24.577 24.373 24.276 24.303 24.511 25.751 26.768 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 35.154 32.835 30.984 29.489 28.271 27.275 26.461 25.800 25.269 24.853 24.542 24.330 24.219 24.221 24.380 25.189 25.672 26.419 27.550 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 35.124 32.811 30.963 29.469 28.251 27.255 26.440 25.777 25.244 24.825 24.508 24.288 24.165 24.146 24.265 24.867 25.180 25.613 26.218 27.047 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 35.094 32.787 30.941 29.448 28.231 27.234 26.419 25.755 25.219 24.797 24.476 24.249 24.114 24.077 24.162 24.639 24.869 25.170 25.564 26.081 26.743 27.552 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 35.064 32.762 30.920 29.428 28.211 27.214 26.398 25.732 25.195 24.769 24.444 24.210 24.066 24.013 24.070 24.460 24.641 24.870 25.158 25.522 25.977 26.533 27.188 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 35.035 32.738 30.898 29.408 28.191 27.194 26.377 25.710 25.171 24.743 24.413 24.173 24.020 23.954 23.987 24.313 24.460 24.643 24.869 25.146 25.484 25.892 26.373 26.925 27.538 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 35.005 32.714 30.877 29.387 28.171 27.174 26.357 25.688 25.147 24.716 24.383 24.138 23.976 23.898 23.911 24.186 24.309 24.461 24.645 24.867 25.133 25.448 25.818 26.244 26.722 27.245 27.799 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 34.975 32.690 30.855 29.367 28.151 27.154 26.336 25.667 25.124 24.690 24.353 24.103 23.935 23.846 23.841 24.075 24.179 24.307 24.461 24.645 24.863 25.118 25.414 25.754 26.136 26.557 27.012 27.491 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 34.945 32.665 30.833 29.347 28.132 27.134 26.315 25.645 25.100 24.664 24.324 24.070 23.895 23.797 23.778 23.975 24.065 24.175 24.306 24.462 24.645 24.858 25.103 25.381 25.694 26.041 26.418 26.820 27.241 27.672 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 34.915 32.641 30.812 29.326 28.112 27.115 26.295 25.624 25.077 24.639 24.296 24.037 23.857 23.751 23.719 23.884 23.962 24.057 24.171 24.306 24.463 24.644 24.851 25.086 25.349 25.639 25.957 26.297 26.657 27.031 27.414 99999.999 99999.999 99999.999 99999.999 99999.999 34.886 32.617 30.790 29.306 28.092 27.095 26.275 25.602 25.055 24.614 24.268 24.006 23.820 23.707 23.665 23.801 23.869 23.952 24.052 24.169 24.306 24.463 24.641 24.843 25.068 25.316 25.587 25.880 26.190 26.515 26.851 27.194 27.537 99999.999 99999.999 99999.999 34.856 32.593 30.768 29.286 28.072 27.075 26.255 25.581 25.032 24.590 24.241 23.975 23.784 23.665 23.614 23.723 23.783 23.856 23.944 24.048 24.168 24.306 24.462 24.637 24.833 25.048 25.284 25.537 25.808 26.093 26.390 26.694 27.003 27.313 99999.999 99999.999 34.826 32.568 30.747 29.265 28.053 27.055 26.235 25.560 25.010 24.565 24.214 23.945 23.750 23.624 23.566 23.651 23.703 23.768 23.846 23.938 24.045 24.167 24.305 24.460 24.632 24.822 25.028 25.251 25.489 25.741 26.004 26.276 26.554 26.835 27.116 27.395 34.796 32.544 30.725 29.245 28.033 27.036 26.215 25.539 24.988 24.542 24.188 23.915 23.716 23.586 23.520 23.583 23.629 23.686 23.756 23.838 23.933 24.042 24.166 24.304 24.457 24.626 24.809 25.007 25.219 25.443 25.678 25.922 26.173 26.428 26.685 26.942 34.499 32.301 30.508 29.042 27.837 26.843 26.019 25.338 24.776 24.316 23.943 23.646 23.417 23.248 23.134 23.056 23.063 23.077 23.099 23.128 23.165 23.208 23.258 23.316 23.381 23.452 23.530 23.615 23.706 23.803 23.907 24.015 24.129 24.248 24.371 24.498 34.204 32.059 30.292 28.841 27.645 26.654 25.830 25.146 24.578 24.108 23.723 23.410 23.161 22.969 22.826 22.673 22.662 22.657 22.657 22.663 22.675 22.692 22.714 22.742 22.774 22.812 22.854 22.901 22.952 23.008 23.068 23.132 23.199 23.271 23.345 23.423 33.910 31.817 30.077 28.642 27.454 26.468 25.647 24.961 24.390 23.914 23.520 23.196 22.934 22.725 22.564 22.363 22.340 22.323 22.311 22.304 22.301 22.303 22.310 22.321 22.337 22.356 22.380 22.407 22.438 22.473 22.511 22.553 22.597 22.645 22.696 22.749 33.619 31.577 29.863 28.444 27.266 26.286 25.467 24.783 24.209 23.730 23.330 22.998 22.726 22.506 22.331 22.097 22.066 22.041 22.020 22.004 21.992 21.985 21.982 21.982 21.987 21.995 22.007 22.022 22.041 22.063 22.088 22.116 22.147 22.180 22.217 22.256 33.328 31.338 29.651 28.248 27.080 26.107 25.292 24.609 24.035 23.553 23.149 22.812 22.533 22.304 22.119 21.860 21.824 21.793 21.766 21.744 21.726 21.712 21.701 21.695 21.692 21.692 21.696 21.703 21.713 21.726 21.743 21.761 21.783 21.807 21.834 21.863 33.038 31.100 29.440 28.053 26.896 25.930 25.120 24.439 23.865 23.382 22.976 22.635 22.351 22.115 21.923 21.646 21.606 21.570 21.539 21.512 21.489 21.470 21.454 21.442 21.434 21.428 21.426 21.428 21.432 21.439 21.448 21.461 21.476 21.493 21.513 21.536 32.749 30.863 29.231 27.860 26.715 25.756 24.950 24.272 23.700 23.217 22.810 22.466 22.178 21.938 21.739 21.449 21.405 21.366 21.331 21.301 21.274 21.251 21.231 21.215 21.203 21.193 21.187 21.184 21.183 21.185 21.190 21.198 21.208 21.221 21.236 21.253 99999.999 30.627 29.022 27.669 26.535 25.583 24.784 24.109 23.539 23.057 22.649 22.304 22.013 21.769 21.566 21.264 21.219 21.177 21.139 21.106 21.076 21.050 21.028 21.009 20.993 20.980 20.970 20.963 20.959 20.958 20.960 20.963 20.970 20.979 20.990 21.003 HUO4- HUO4- P-T:All Charge =-1. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 3 -3.000 1 1.000 30 2.000 2 20.423 19.245 18.282 17.486 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 20.423 19.245 18.282 17.486 16.824 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 20.422 19.245 18.281 17.486 16.824 16.270 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 20.421 19.244 18.281 17.485 16.823 16.270 15.806 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 20.419 19.242 18.279 17.484 16.822 16.268 15.804 15.416 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 20.415 19.239 18.277 17.482 16.820 16.266 15.802 15.414 15.091 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 20.410 19.235 18.273 17.478 16.817 16.263 15.799 15.411 15.087 14.823 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 20.402 19.229 18.268 17.474 16.812 16.259 15.795 15.406 15.082 14.817 14.608 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 20.392 19.221 18.261 17.467 16.806 16.253 15.789 15.400 15.076 14.810 14.599 14.447 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 20.378 19.210 18.251 17.458 16.798 16.245 15.781 15.392 15.067 14.800 14.588 14.432 14.346 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 20.359 19.196 18.239 17.447 16.787 16.234 15.770 15.381 15.056 14.788 14.574 14.414 14.319 14.330 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 20.336 19.177 18.222 17.432 16.773 16.221 15.757 15.367 15.041 14.772 14.555 14.391 14.287 14.269 14.483 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 20.317 19.162 18.210 17.420 16.762 16.210 15.746 15.356 15.030 14.759 14.541 14.374 14.264 14.230 14.353 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 20.290 19.141 18.191 17.404 16.746 16.195 15.731 15.340 15.013 14.742 14.522 14.351 14.233 14.182 14.241 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 20.263 19.120 18.173 17.387 16.730 16.179 15.715 15.325 14.997 14.725 14.502 14.329 14.205 14.141 14.163 16.237 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 20.236 19.098 18.154 17.370 16.714 16.164 15.700 15.309 14.981 14.708 14.484 14.307 14.178 14.105 14.102 14.901 15.557 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 20.209 19.077 18.136 17.353 16.698 16.148 15.685 15.294 14.965 14.691 14.465 14.286 14.153 14.071 14.052 14.526 14.817 15.279 15.959 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 20.182 19.055 18.117 17.336 16.682 16.133 15.670 15.279 14.949 14.674 14.447 14.265 14.129 14.041 14.008 14.322 14.496 14.748 15.109 15.596 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 20.155 19.034 18.098 17.319 16.666 16.117 15.654 15.263 14.934 14.657 14.429 14.246 14.106 14.012 13.969 14.183 14.301 14.464 14.687 14.985 15.364 15.811 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 20.127 19.012 18.079 17.301 16.650 16.102 15.639 15.248 14.918 14.641 14.412 14.226 14.083 13.984 13.933 14.079 14.163 14.278 14.432 14.632 14.886 15.196 15.554 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 20.100 18.990 18.060 17.284 16.634 16.086 15.624 15.233 14.902 14.625 14.394 14.207 14.061 13.958 13.900 13.994 14.057 14.143 14.255 14.399 14.580 14.801 15.063 15.361 15.682 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 20.073 18.969 18.042 17.267 16.617 16.070 15.608 15.217 14.887 14.609 14.377 14.188 14.040 13.933 13.869 13.924 13.971 14.036 14.121 14.230 14.365 14.530 14.727 14.953 15.207 15.479 15.763 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 20.045 18.947 18.023 17.250 16.601 16.055 15.593 15.202 14.871 14.592 14.360 14.169 14.019 13.908 13.839 13.862 13.898 13.949 14.015 14.099 14.203 14.331 14.482 14.659 14.858 15.078 15.313 15.558 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 20.018 18.925 18.003 17.232 16.585 16.039 15.578 15.187 14.856 14.577 14.343 14.151 13.999 13.885 13.810 13.808 13.835 13.874 13.926 13.993 14.076 14.176 14.296 14.436 14.596 14.774 14.967 15.174 15.388 15.606 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 19.990 18.903 17.984 17.215 16.568 16.023 15.562 15.172 14.840 14.561 14.326 14.133 13.979 13.862 13.783 13.759 13.779 13.809 13.851 13.904 13.971 14.052 14.148 14.261 14.391 14.536 14.697 14.869 15.052 15.242 15.436 99999.999 99999.999 99999.999 99999.999 99999.999 19.963 18.881 17.965 17.197 16.552 16.008 15.547 15.156 14.825 14.545 14.310 14.115 13.959 13.839 13.757 13.715 13.729 13.752 13.785 13.828 13.882 13.948 14.027 14.120 14.226 14.346 14.480 14.625 14.781 14.945 15.114 15.287 15.462 99999.999 99999.999 99999.999 19.935 18.859 17.946 17.180 16.536 15.992 15.532 15.141 14.810 14.529 14.293 14.098 13.940 13.818 13.731 13.674 13.683 13.700 13.726 13.760 13.805 13.859 13.925 14.002 14.090 14.191 14.303 14.426 14.559 14.700 14.848 15.001 15.156 15.314 99999.999 99999.999 19.907 18.837 17.927 17.162 16.519 15.976 15.516 15.126 14.794 14.514 14.277 14.081 13.921 13.796 13.706 13.636 13.641 13.653 13.673 13.701 13.737 13.782 13.837 13.901 13.976 14.060 14.155 14.260 14.374 14.496 14.625 14.759 14.898 15.039 15.181 15.324 19.879 18.815 17.907 17.145 16.503 15.960 15.501 15.111 14.779 14.498 14.261 14.063 13.902 13.775 13.682 13.600 13.602 13.610 13.625 13.647 13.676 13.714 13.759 13.814 13.877 13.949 14.030 14.120 14.218 14.323 14.436 14.554 14.677 14.803 14.932 15.061 19.600 18.591 17.712 16.967 16.337 15.802 15.347 14.960 14.629 14.346 14.105 13.901 13.729 13.588 13.474 13.323 13.305 13.290 13.280 13.273 13.270 13.271 13.275 13.284 13.296 13.312 13.331 13.354 13.381 13.411 13.445 13.482 13.522 13.565 13.611 13.659 19.319 18.364 17.514 16.787 16.169 15.643 15.194 14.810 14.481 14.198 13.956 13.749 13.572 13.423 13.299 13.117 13.090 13.067 13.046 13.029 13.014 13.002 12.992 12.986 12.982 12.980 12.981 12.984 12.990 12.997 13.007 13.019 13.033 13.049 13.067 13.086 19.036 18.136 17.315 16.606 16.000 15.483 15.040 14.661 14.335 14.054 13.812 13.603 13.424 13.271 13.141 12.943 12.912 12.883 12.858 12.834 12.814 12.795 12.779 12.765 12.753 12.743 12.736 12.730 12.726 12.723 12.723 12.724 12.726 12.731 12.736 12.743 18.753 17.907 17.115 16.424 15.831 15.323 14.888 14.513 14.191 13.912 13.671 13.463 13.283 13.128 12.995 12.786 12.753 12.722 12.693 12.666 12.642 12.620 12.600 12.582 12.566 12.551 12.539 12.528 12.518 12.511 12.504 12.500 12.496 12.494 12.493 12.493 18.468 17.677 16.914 16.242 15.662 15.164 14.735 14.367 14.048 13.772 13.533 13.326 13.146 12.991 12.856 12.642 12.607 12.574 12.543 12.515 12.488 12.464 12.441 12.421 12.402 12.385 12.369 12.355 12.343 12.332 12.322 12.314 12.306 12.301 12.296 12.292 18.183 17.447 16.713 16.060 15.493 15.005 14.584 14.221 13.907 13.635 13.398 13.193 13.014 12.858 12.723 12.506 12.469 12.436 12.404 12.374 12.346 12.321 12.297 12.274 12.254 12.235 12.217 12.201 12.187 12.174 12.162 12.151 12.142 12.133 12.126 12.120 17.898 17.217 16.512 15.878 15.325 14.846 14.433 14.076 13.767 13.499 13.265 13.061 12.884 12.729 12.594 12.376 12.339 12.305 12.272 12.242 12.213 12.186 12.161 12.138 12.116 12.096 12.078 12.060 12.044 12.030 12.017 12.004 11.994 11.984 11.975 11.967 99999.999 16.987 16.312 15.696 15.157 14.689 14.284 13.933 13.629 13.364 13.134 12.933 12.757 12.603 12.469 12.251 12.214 12.179 12.146 12.115 12.086 12.059 12.034 12.010 11.987 11.966 11.947 11.929 11.912 11.897 11.882 11.869 11.857 11.847 11.837 11.828 UO2+ UO2+ P-T:All Charge = 1. Radius(Å) = 4.00 Alk. = 0.000 Ref: Shock07 5 -1.125 1 1.000 30 0.500 2 0.125 6 -0.125 4 3.186 2.738 2.425 2.200 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.186 2.738 2.425 2.200 2.038 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.186 2.738 2.425 2.200 2.038 1.922 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.186 2.738 2.425 2.200 2.038 1.922 1.838 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.185 2.737 2.424 2.200 2.038 1.922 1.838 1.780 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.184 2.737 2.424 2.200 2.038 1.922 1.838 1.780 1.741 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.182 2.736 2.424 2.200 2.038 1.922 1.839 1.781 1.741 1.715 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.179 2.734 2.423 2.199 2.038 1.922 1.839 1.781 1.742 1.716 1.699 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.176 2.732 2.422 2.199 2.038 1.922 1.839 1.782 1.743 1.717 1.701 1.689 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.171 2.730 2.420 2.198 2.037 1.922 1.839 1.782 1.744 1.719 1.703 1.692 1.687 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.165 2.727 2.418 2.197 2.037 1.922 1.840 1.783 1.745 1.721 1.706 1.697 1.692 1.703 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.157 2.722 2.416 2.195 2.036 1.921 1.840 1.784 1.747 1.724 1.710 1.702 1.699 1.704 1.772 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.151 2.719 2.414 2.194 2.035 1.921 1.841 1.785 1.748 1.726 1.713 1.706 1.704 1.708 1.732 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.142 2.714 2.411 2.192 2.034 1.921 1.841 1.786 1.750 1.728 1.717 1.712 1.712 1.717 1.720 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.132 2.709 2.408 2.190 2.033 1.921 1.841 1.787 1.752 1.731 1.720 1.717 1.720 1.727 1.727 3.397 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.123 2.704 2.404 2.188 2.032 1.920 1.841 1.788 1.753 1.733 1.724 1.723 1.728 1.738 1.740 2.484 2.944 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.114 2.698 2.401 2.186 2.031 1.919 1.841 1.788 1.754 1.735 1.727 1.727 1.735 1.748 1.756 2.258 2.466 2.782 3.216 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.104 2.693 2.398 2.184 2.029 1.919 1.841 1.789 1.756 1.737 1.730 1.732 1.742 1.758 1.772 2.153 2.281 2.458 2.701 3.010 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.095 2.688 2.394 2.182 2.028 1.918 1.841 1.789 1.757 1.739 1.733 1.736 1.748 1.767 1.786 2.092 2.184 2.303 2.458 2.655 2.893 3.154 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.085 2.682 2.391 2.179 2.026 1.917 1.841 1.790 1.758 1.741 1.735 1.740 1.753 1.775 1.800 2.053 2.124 2.213 2.323 2.461 2.627 2.821 3.032 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.075 2.677 2.387 2.177 2.025 1.916 1.841 1.790 1.759 1.742 1.738 1.743 1.758 1.782 1.812 2.026 2.085 2.155 2.240 2.343 2.466 2.611 2.774 2.951 3.132 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.066 2.671 2.384 2.175 2.023 1.915 1.840 1.790 1.759 1.744 1.740 1.746 1.763 1.788 1.822 2.007 2.057 2.115 2.185 2.266 2.362 2.474 2.602 2.744 2.896 3.053 3.209 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 99999.999 3.056 2.666 2.380 2.172 2.02