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 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. Bess05:Bessinger, Brad, and Apps, John A. The Hydrothermal Chemistry of Gold, Arsenic, Antimony, Mercury and Silver. Unpublished manuscript. Also includes new data for HS- and H2S. Data added to supcrt and log K's for all relevant phases and species recomputed, plus many new ones. April-May 2005. 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. 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.