SpronsHP2023.dat SPRONSHP - s[equential-access] pro[perties of] n[atural] s[ubstances] HP[Holland&Powell].dat. Sequential-access data file used as input to PROGRAM cprons96 a code that converts SpronsHP.dat into its direct-access equivalent DdpronsHP.dat, that is used by progarm SUPCRT96. Sprons/Slop datafile versions formatted for earlier programs Cprons92/Supcrt92 are forwards compatible with Cprons96/Supcrt96. SUPCRT96 extends the Maier-Kelley heat capcity equaion by adding a term to it, making it equivalent to that of Holland and Powell. Data conforming to Maier-Kelley is still used, by setting the added fourth heat capcity coefficient to zero. The primary set of internally consistent mineral data are from the ThermoCalc web site: https://hpxeosandthermocalc.org/ Therein and used here, is their latest version 636 in file "tc-ds636.txt" 3 May 2023, 291 items. Previous - Version 5: Holland & Powell (1998) J Metamorph Geol 16 309-343 "th.pd" 20 Apr 1996, 145 items "th.pd" 8 Dec 1997, 189 items "th.pd" 10 Nov 1998, 190 items "th+.pd" 18 Sep 1999, 190 items "tc-ds55.txt" 22 Nov 2003, 190 items Version 6: Holland & Powell (2011) J Metamorph Geol 29 333-383 "tc-ds62.txt" 6 Feb 2012, 256 items "tc-ds622.txt" 24 Jan,2015, 288 items. Side note: text in file shows "tc-ds63.txt" "tc-ds633.txt" 23 Jun 2017, 289 items. Stated to be in error on the H&P web site The primary set of aqueous species data are from Everett Shock's workgroup: https://gitlab.com/ENKI-portal/geopig/blob/master/slop/slop16.dat Last updated: 29.May.2016 GEOPIG (GB, AP, TE, JL, MG, AH, SG, ES) _______________________________________________________________________________ References: 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 only to 26.85 C; we extrapolate to 150C. Molar volume: No new data; use goethite. Akinfiev ... Akinfiev N.N. and Zotov A.V., 2001, Thermodynamic description of chloride, hydrosulfide, and hydroxo complexes of Ag(I), Cu(I), and Au(I) at temperatures of 25-500 °C and pressures of 1-2000 bar. Geochem. Int. 39, 990-1006. B672 ... Pankratz, L. B., 1982, Thermodynamic properties of elements and oxides: U.S. Bur. Mines Bull. 672, 509 p. B674 ... Pankratz, L. B., 1984, Thermodynamic properties of halides: U.S. Bur. Mines Bull. 674, 826 p. B677 ... Pankratz, L. B., Stuve, J. M., and Gokcen, N. A., 1984, Thermodynamic data for mineral technology: U.S. Bur. Mines Bull. 677, 355 p. Bess05 ... Bessinger, Brad, and Apps, John A. The Hydrothermal Chemistry of Gold, Arsenic, Antimony, Mercury and Silver. Technical Report, U.S. Department of Energy Office of Scientific and Technical Information. https://doi.org/10.2172/840338 https://www.osti.gov/biblio/840338/, https://www.osti.gov/servlets/purl/840338 Includes new data for HS- and H2S. Diak98a ... Diakonov, I.I., Ragnarsdottir, K.V., Tagirov, B.R., 1998a. 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. Molar volume from Milligan et al. (1979).Rare-earth tri-hydroxide paramters. Journal of Applied Crystallography 12, 411-412. Diak98b ... Diakonov, I.I., Tagirov, B.R., Ragnarsdottir, K.V., 1998b. 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. Gysi15 ... Gysi, A.P., Williams-Jones, A.E., 2015. The thermodynamic properties of bastnäsite-Ce and parisite-Ce. Chem. Geol. 392, 87-101. HP2023 ... file tc-ds636.txt from the ThermoCalc web site - https://hpxeosandthermocalc.org/. Original reference: 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. JA85 ... NIST-JANAF Thermochemical Tables. NIST Standard Reference Database 13. Version 1.0 (1985). Data compiled and evaluated by M.W. Chase, Jr., C.A. Davies, J.R. Downey, Jr., D.J. Frurip, R.A. McDonald, and A.N. Syverud Distributed by Standard Reference Data Program National Institute of Standards and Technology. Gaithersburg, MD 20899. https://janaf.nist.gov/ Janots07 ... Janots, E. et al. Thermochemistry of monazite-(La) and dissakisite-(La): Implications for monazite and allanite stability in metapelites. Contrib. Mineral Petrol. 154, 1-14. jaro25a ... Jarosite-k and -Na. DG, DH, Cp(a-c) and V from BRGM: https://thermoddem.brgm.fr/species/jarositek https://thermoddem.brgm.fr/species/jarositena S(0) from Majzlan, J. et al. (2010) Heat capacity, entropy, and magnetic properties of jarosite-group compounds. Phys Chem Minerals 37:635–651 jaro25 ... Jarosite-K: DH and V from BRGM: As for jaro25a except: Heat Cp(a-d) from regression of data in Majzlan et al. (2010), also above. Jaro-Na: as for Jaro-K but DH from Drouet & Navrotski, GCA 67:2063-2076. Note: BRGM for jaro-K DH shows Drouet & Navrotski, but for jaro-Na uses Stoffregen KKH91 ... Knacke, O., Kubaschewski, O., and Hesselmann, K. (Eds), 1991, Thermochemical properties of inorganic substances, 2nd edition Berlin, Springer-Verlag, 2412 p. Liu05 ... Liu W. and McPhail D. C. (2005) Thermodynamic properties of copper chloride complexes and copper transport in magmatic-hydrothermal solutions. Chem. Geol. 221, 21-39. LSR ... Ruhl L. S. (2008) Thermodynamics of 1:2 Sodium Borate Minerals. Masters thesis. University of Florida. 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. Mig09 ... Migdisov, A.A., Williams-Jones, A.E., Wagner, T., 2009. An experimental study of the solubility and speciation of the Rare Earth Elements (III) in fluoride- and chloride-bearing aqueous solutions at temperatures up to 300 °C. Geochim. Cosmochim. Acta 73, 7087–7109. 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. MR1 .... For bn, cc, cp, GHSV entirely from Robie, Seal and Hemingway, 1994, Can. Min. 32, p.945-956, but original supcrt Cp data kept. 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 make consistent with data from Holland and Powell. 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. RG97 ... Goodgame,V.Roland. (1997) The distribution and origin of arsenic and platinum group element mineralization in the Mariners nickel deposit, Widgiemooltha, Western Australia. Unpublished Ph.D. thesis, University of Oregon. 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: 461 p. Minerals with five heat capacity coefficients re-regressed to have four, as for Holland and Powell. Cp error for dawsonite coeff A3 corrected 2020-02-12. 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: 456 p. RSH94 ... Robie, R.A., Seal, R.R., and Hemingway, B.S. (1994) Heat capacity and entropy of bornite (Cu5FeS4) between 6 and 760K and the thermodynamic properties of phases in the system Cu-Fe-S. Canadian Mineralogist, 32, 945–956. 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. Spear10 ... Spear, F.S., 2010. Monazite–allanite phase relations in metapelites. Chem. Geol. 279, 55-62. Heat capacity for allanite re-regressed to conform to the Holland and Powell heat capacity equation S&P2010 ... Spear, F.S., Pyle, J.M., 2010. Theoretical modeling of monazite growth in a low-Ca metapelite. Chem. Geol. 273, 111-119. ST88 ... 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. Stef01 ... Stefánsson, A. (2001). Dissolution of primary minerals of basalt in natural waters I. Calculation of mineral solubilities from 0°C to 350°C." Chemical Geology 172: 225-250. (H4SiO4 only.) AQUEOUS H4SiO4, replacing SiO2(aq). TS01 ... Tagirov, B., Schott, J., 2001. Aluminum speciation in crustal fluids revisited. Geochim. Cosmochim. Acta 65, 3965-3992. Revised and expanded data set for aqueous species, including fluorides. Not yet implemented in SOLTHERM late 2025. Not yet in Soltherm. 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 qaurtz in Holland and Powell 2011; Delta H, G @ 25C adjusted so that the differences between chalcedony and HP2011 quartz are 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 1977 data valid only to 375C. Wo92 ... 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. Antimonselite only. REFERENCES cited below here as "ref:#,#,.." 1 ... Helgeson, H.C., Delany, J.M, Nesbitt, H.W., and Bird, D.K., 1978, Summary and Critique of the Thermodynamic Properties of Rock-Forming Minerals: Amer. Jour. Sci., v. 278A, 229 p. 2 ... Shock, E.L., and Helgeson, H.C., 1988, Calculation of the thermodynamic and transport properties of aqueous species at high pressures and temperatures: Correlation algorithms for ionic species and equation of state predictions to 5 kb and 1000 C: Geochim. Cosmo. Acta, v. 52, pp. 2009-2036. 3 ... Shock, E.L., Helgeson, H.C., and Sverjensky, D.A., 1989, Calculation of the thermodynamic and transport properties of aqueous species at high pressures and temperatures: Standard partial molal properties of inorganic neutral species: Geochim. Cosmo. Acta, v. 53, pp. 2157-find2183. 4 ... Shock, E.L., and Helgeson, H.C., 1990, Calculation of the thermodynamic and transport properties of aqueous species at high pressures and temperatures: Standard partial molal properties of organic species: Geochim. Cosmo. Acta, v. 54, pp. 915-945. 4A ... Minor differences in Gibbs energy, entropy, omega, a1, a2, a3, a4 and c1 values compared to ref:4. 5 ... Sverjensky, D.A., Shock, E.L., and Helgeson, H.C., 1997, Prediction of the thermodynamic properties of aqueous metal complexes to 1000 C and 5 kb: Geochim. Cosmo. Acta, v. 61, No. 7, pp. 1359-1412. 5A ... Enthalpy changed to be compatible with the equation deltaH=deltaG+TdeltaS for the formation reaction from elements. See footnote h in table 2 of reference 5. 6 ... Wagman, D.D., Evans, W.H., Parker, V.B., Schumm, R.H., Halow, I., Bailey, S.M., Churney, K.L., Nuttall, R.L., 1982, The NBS Tables of Chemical and Thermodynamic Properties: Jour. Phys. Chem. Ref. Data, v. 11, supplement no. 2, 392 p. 7 ... Robie, R.A., Hemingway, B.S., and Fisher, J.S., 1979, Thermodynamic Properties of Minerals and Related Substances at 298.15 K and 1 Bar (10**5 Pascals) Pressure and at Higher Temperatures: U.S. Geol. Surv. Bull. 1452, 456 p. 8 ... Kelley, K.K., 1960, Contributions to the Data in Theoretical Metallurgy XIII: High Temperature Heat Content, Heat Capacities and Entropy Data for the Elements and Inorganic Compounds. U.S. Bureau of Mines Bulletin 584, 232 p. 9 ... Bowers, T.S., and Helgeson, H.C., 1983, Calculation of the thermodynamic and geochemical consequences of nonideal mixing in the system H2O-CO2-NaCl on phase relations in geologic systems: Equation of state for H2O-CO2-NaCl fluids at high pressures and temperatures: Geochim. Cosmo. Acta, v. 47, pp. 1247-1275. 10 ... Sverjensky, D.A., 1987, Calculations of the thermodynamic properties of aqueous species and the solubilities of minerals in supercritical electrolyte solutions, in Carmichael, I.S.E. and H.P. Eugster, eds., Thermodynamic Modeling of Geologic Materials: Minerals, Fluids and Melts: Mineral. Soc. Amer., Reviews in Mineralogy, v. 17, pp. 177-209. 12 ... Jackson, K.J., and Helgeson, H.C., 1985, Chemical and thermodynamic constraints on the hydrothermal transport and deposition of tin: II. Interpretation of phase relations in the Southeast Asian tin belt: Econ. Geol., v. 80, no. 5, pp. 1365-1378. 13 ... Helgeson, H.C., 1985, Errata II. Thermodynamics of minerals, reactions, and aqueous solutions at high pressures and temperatures: Amer. Jour. Sci., v. 285, pp. 845-855. 14 ... Shock, E.L., and Helgeson, H.C., 1989, Corrections to Shock and Helgeson (1988) [ref:2 above]: Geochim. Cosmo. Acta, v. 53, p. 215. 15 ... Pankratz, L.B., 1970, Thermodynamic Data for Silver Chloride and Silver Bromide: U.S. Bureau of Mines Report of Investigations #7430, 12 p. 16 ... Pankratz, L.B., and King, E.G., 1970, High-Temperature Enthalpies and entropies of chalcopyrite and bornite: U.S. Bureau of Mines Report of Investigations #7435, 10 p. 17 ... Johnson, J.W., Personal calculation, Earth Sciences Dept., Lawrence Livermore National Lab., Livermore, CA. Parameters given provide smooth metastable extrapolation of one-bar steam properties predicted by the Haar et al. (1984) equation of state to temperatures < the saturation temperature (99.632 C). 18 ... Gibbs free energies calculated from solubility data reported by Plummer, L.N. and Busenberg, E., 1982. The Solubilities of Calcite, Aragonite, and Vaterite in CO2-H2O Solutions Between 0 and 90 C and an Evaluation of the Aqueous Model of the System CaCO3-CO2-H2O. Geochimica et Cosmochimica Acta, Vol. 46, p. 1011-1040. Enthalpies adjusted for the correction in the Gibbs free energy. 19 ... Gibbs free energies and enthalpies were corrected to be consistant with updated values of Gibbs free energies of Ca++ and CO3-- (Shock and Helgeson [ref:2 above]) together with the solubilities of calcite and aragonite reported by Busenberg and Plummer [ref:18 above] 20 ... Sverjensky, D.A., Hemley, J.J., and D'Angelo, W.M., 1991, Thermodynamic assessment of hydrothermal alkali feldspar- mica-aluminosilicate equilibria: Geochim. Cosmo. Acta, v. 55, pp. 989-1004. 21 ... Gibbs free energies taken from Wolery, T. J., and C. F. Jove-Colon. Qualification of thermodynamic data for geochemical modeling of mineral-water interactions in dilute systems. No. ANL-WIS-GS--000003. Yucca Mountain Project, 2004. Rest of the data (S, V, Cp) from Helgeson et al., 1978. 22 ... Data as cited in McCollom and Bach, 2009 and Klein et al., 2009 G1 ... Shock, E.L., 1992, Stability of peptides in high-temperature aqueous solutions: Geochim. Cosmo. Acta, v. 56, pp. 3481-3491. G2 ... Shock, E.L., 1993, Hydrothermal dehydration of aqueous organic compounds: Geochim. Cosmo. Acta, v. 57, pp. 3341-2249. G3 ... Schulte, M.D., and Shock, E.L., 1993, Aldehydes in hydrothermal solution: Standard partial molal thermodynamic properties and relative stabilities at high temperatures and pressures: Geochim. Cosmo. Acta, v. 57, pp. 3835-3846. G3A....Entropy corrected to be compatible with the equation deltaH=deltaG+TdeltaS for the formation reaction from elements. See footnote i in table 2 of reference G3. G4 ... Shock, E.L., and Koretsky, C.M., 1993, Metal-organic complexes in geochemical processes: Calculation of standard partial molal thermodynamic properties of aqueous acetate complexes at high pressures and temperatures: Geochim. Cosmo. Acta, v.57, pp. 4899-4922. G4A ... Enthalpy changed to be compatible with the equation deltaH=deltaG+TdeltaS for the formation reaction from elements. G5 ... Shock, E.L., and McKinnon, W.B., 1993, Hydrothermal Processing of Cometary Volatiles--Applications to Triton: Icarus, v. 106, pp. 464-477. G6 ... Shock, E.L., 1995, Organic acids in hydrothermal solution: Standard molal thermodynamic properties of carboxylic acids and estimates of dissociation constants at high temperatures and pressures: Amer. Jour. Science, v. 295, pp. 496-580. G6A ... Gibbs free energy corrected to be compatible with the equation deltaG=deltaH-TdeltaS for the formation reaction from elements. See footnote y in table 4 of reference G6. G6B ... Enthalpy corrected to be compatible with the equation deltaG=deltaH-TdeltaS for the formation reaction from elements. See footnote ab in table 4 of reference G6. G7 ... Shock, E.L., and Koretsky, C.M., 1995, Metal-organic complexes in geochemical processes: Estimation of standard partial molal thermodynamic properties of aqueous complexes between metal cations and monovalent organic acid ligands at high pressures and temperatures: Geochim. Cosmo. Acta, v. 59, no. 8, pp. 1497-1532. G7A ... These data were used in G7, but were not tabulated in the paper. G7B ... Enthalpy corrected to be compatible with the equation deltaG=deltaH-TdeltaS for the formation reaction from elements. G8 ... 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: Geochim. Cosmo. Acta, v. 59, no. 21, pp. 4329-4350. G8A ... Corrected values based on data from G8 G9 ... Shock, E.L., Sassani, D.C., Willis, M., and Sverjensky, D.A., 1997, Inorganic species in geologic fluids: Correlations among standard molal thermodynamic properties of aqueous ions and hydroxide complexes: Geochim. Cosmo. Acta, v. 61, no. 5, pp. 907-950. G9A ... These data were used in G9, but were not tabulated in the paper. G10 ... Dale, J.D., Shock, E.L., MacLeod, G., Aplin, A.C., and Larter, S.R., 1997, Standard partial molal properties of aqueous alkylphenols at high pressures and temperatures: Geochim. Cosmo. Acta, v. 61, no. 19, pp. 4017-4024. G11 ... Shock, E.L., Sassani, D.C., and Betz, H., 1997, Uranium in geologic fluids: Estimates of standard partial molal properties, oxidation potentials, and hydrolysis constants at high temperatures and pressures: Geohim. Cosmo. Acta, v. 61, pp. 4245-4266. G12 ... Sassani, D.C., and Shock, E.L. (1998) Solubility and transport of platinum-group elements in supercritical fluids: Summary and estimates of thermodynamic properties for Ru, Rh, Pd, and Pt solids, aqueous ions and aqueous complexes. Geochim. Cosmochim. Acta 62, 2643-2671. G13 ... McCollom, T.M., and Shock, E.L., 1997, Geochemical constraints on chemolithoautotrophic metabolism by microorganisms in seafloor hydrothermal systems: Geochim. Cosmo. Acta, v. 61, pp. 4375-4391. G13A ... Data and parameters as used by G13. G14 ... Haas, J.R. and Shock, E.L. (1999) Halocarbons in the environment: Estimates of themodynamic properties of aqueous chloroethylene species and their stabilities in natural settings. Geochim. Cosmochim. Acta 64, 3429-3441 G15 ... Murphy, W.M. and Shock, E.L. (1999) Environmental aqueous geochemistry of actinides. Reviews in Mineralogy 38, 221-253 G16 ... Prapaipong, P., Shock, E.L., and Koretsky, C.M. (1999) Metal-organic complexes in geochemical processes: Temperature dependence of standard partial molal thermodynamic properties of aqueous complexes between metal cations and dicarboxylate ligands. Geochim. Cosmochim. Acta 63, 2547-2577 G17 ... Amend J.P. and Shock, E.L. (2001) Energetics of overall metabolic reactions in thermphilic and hyperthermophilic Archaea and Bacteria. FEMS Microbiology Reviews 25, 175-243 G18 ... Plyasunov, A.V. and Shock, E.L. (2001) Correlation strategy for determining the parameters of the revised Helgeson-Kirkham- Flowers model for aqueous nonelectrolytes. Geochim. Cosmochim. Acta 65, 3879-3900 REF G18 NOTE: Gibbs free energies and enthalpies of formation come from: Plyasunov, A.V. and Shock, E.L. (2000) Thermodynamic functions of hydration of hydrocarbons at 298.15 K and 0.1 MPa. Geochim. Cosmochim. Acta 64, 439-468 G18A ... As G18, but Gibbs free energy of formation corrected to be compatible with the equation deltaG=deltaH-TdeltaS for the formation reaction from elements. G19 ... Amend, J.P. and Plyasunov, A.V. (2001) Carbohydrates in thermophile metabolism: Calculation of the standard molal thermodynamic properties of aqueous pentoses and hexoses at elevated temperatures and pressures . Geochim. Cosmochim. Acta 65, 3901-3917 G20 ... Shock, E.L. (2008) E.L. (2008) Minerals as energy sources for microorganisms. Economic Geology 104, 1235-1248 SR04 ... Schulte & Rogers (2004) Thiols in hydrothermal solution: standard partial molal properties and their role in the organic geochemistry of hydrothermal environments. Geochim. Cosmochim. Acta 68, 1087–1097 PC1 ... Dick, J., LaRowe, D. and Helgeson, H.C. (2006) Temperature, pressure, and electrochemical constraints on protein speciation: Group additivity calculation of the standard molal thermodynamic properties of ionized unfolded proteins. Biogeosciences 3, 311-336 PC2 ... LaRowe, D. and Helgeson, H.C. (2006a) Biomolecules in hydrothermal systems: Calculation of the standard molal thermodynamic properties of nucleic-acid bases, nucleosides, and nucleotides at elevated temperatures and pressures. Geochim. Cosmochim. Acta 70, 4680–4724 PC3 ... LaRowe, D. and Helgeson, H.C. (2006b)The energetics of metabolism in hydrothermal systems: Calculation of the standard molal thermodynamic properties of magnesium-complexed adenosine nucleotides and NAD and NADP at elevated temperatures and pressures. Thermochimica Acta 448, 82-106 PC4 ... LaRowe, D. and Dick, J. (2012) Calculation of standard molal thermodynamic properties of crystalline peptides. Geochim. Cosmochim. Acta 80, 70-91 PC5 ... Helgeson, H.C., Owens, C.E., Knox, A.M. and Richard L. (1998) Calculation of the standard molal thermodynamic properties of crystalline, liquid, and gas organic molecules at high temperatures and pressures. Geochim. Cosmochim. Acta 62, 985-1081 CS16... Canovas, P.A. and Shock, E.L. (2016) Geobiochemistry of metabolism: Standard state thermodynamic properties of the citric acid cycle. Geochim. Cosmochim. Acta 195, 293-322 ************************************************************************ * * MINERAL ABBREVIATIONS ARE CONSISTENT WITH THOSE RECOMMENDED BY * THE AMERICAN MINERALOGIST AND PUBLISHED BY * * Kretz, R., 1983, Symbols for Rock-Forming Minerals: * Amer. Mineral., v. 68, pp. 277-279. 533 Comment lines end here!!! ************************************************************************ minerals that do not undergo phase transitions ************************************************************************ forsterite Mg2SiO4 fo Mg(2)Si(1)O(4) HP2023 03.May.23 -490776.2 -519233.7 22.729 43.660 55.760038 0.357075 -1.443117 -446.869023 1000.00 fayalite Fe2SiO4 fa Fe(2)Si(1)O(4) HP2023 03.May.23 -329430.1 -353109.0 36.090 46.310 48.064053 4.141969 -4.685946 -215.320267 1000.00 tephroite Mn2SiO4 teph Mn(2)Si(1)O(4) HP2023 03.May.23 -390377.4 -414408.2 37.261 48.990 52.485659 0.000000 -3.089627 -312.691203 1000.00 larnite-bredigite Ca2SiO4 lrn Ca(2)Si(1)O(4) HP2023 03.May.23 -523764.2 -551363.8 30.497 51.600 59.153919 -0.766252 0.000000 -490.415868 710.00 monticellite CaMgSiO4 mont Ca(1)Mg(1)Si(1)O(4) HP2023 03.May.23 -509887.9 -538048.3 26.171 51.480 59.918738 -2.493547 -1.905354 -477.079348 1000.00 clinohumite Mg9Si4O18H2 chum Mg(9)Si(4)O(18)H(2) HP2023 03.May.23 -2161778.1 -2297584.6 105.282 198.010 255.975142 -3.951482 -18.880497 -1762.404391 1000.00 chondrodite Mg5Si2O10H2 chdr Mg(5)Si(2)O(10)H(2) HP2023 03.May.23 -1177697.5 -1255897.7 62.141 110.840 149.378585 -0.260038 -5.401290 -1173.685464 1000.00 wadsleyite-Mg Mg2SiO4 mwd Mg(2)Si(1)O(4) HP2023 03.May.23 -482471.8 -511014.8 22.443 40.510 49.880497 0.942161 -4.085803 -311.376672 1000.00 wadsleyite-Fe Fe2SiO4 fwd Fe(2)Si(1)O(4) HP2023 03.May.23 -326715.1 -350750.2 34.895 43.210 48.064053 4.141969 -4.685946 -215.320267 1000.00 ringwoodite-Mg Mg2SiO4 mrw Mg(2)Si(1)O(4) HP2023 03.May.23 -479495.3 -508316.2 21.511 39.490 50.979923 0.642925 -3.370937 -357.528679 1000.00 ringwoodite-Fe Fe2SiO4 frw Fe(2)Si(1)O(4) HP2023 03.May.23 -327207.2 -351669.9 33.461 42.030 39.866157 10.184034 -4.076004 -129.397705 1000.00 perovskite-Mg MgSiO3 mpv Mg(1)Si(1)O(3) HP2023 03.May.23 -323542.8 -344678.8 14.962 24.450 35.683556 0.697419 -7.129541 -190.989483 1000.00 perovskite-Fe FeSiO3 fpv Fe(1)Si(1)O(3) HP2023 03.May.23 -240385.0 -258814.5 22.706 25.340 31.835564 2.588432 -8.750956 -75.215105 1000.00 perovskite-Al Al2O3 apv Al(2)O(3) HP2023 03.May.23 -364875.2 -387145.6 12.380 25.400 33.341300 1.407744 -5.880975 -140.822179 1000.00 npv Na0.5Al0.5SiO3 npv Na(0.5)Al(0.5)Si(1)O(3) HP2023 03.May.23 -304621.6 -326242.8 15.057 23.340 32.265774 2.021989 -4.422323 -143.594646 1000.00 ppv MgSiO3 ppv Mg(1)Si(1)O(3) HP2023 03.May.23 -317656.1 -338948.9 14.436 24.420 35.683556 0.697419 -7.129541 -190.989483 1000.00 perovskite-Ca CaSiO3 cpv Ca(1)Si(1)O(3) HP2023 03.May.23 -345537.8 -366554.7 17.806 27.450 38.073614 0.000000 -2.311902 -257.026768 1000.00 akimotoite MgSiO3 mak Mg(1)Si(1)O(3) HP2023 03.May.23 -334639.7 -356010.8 14.173 26.350 35.325048 0.481597 -5.724187 -191.634799 1000.00 akimotoite-Fe FeSiO3 fak Fe(1)Si(1)O(3) HP2023 03.May.23 -254294.1 -272973.0 21.869 27.600 23.972275 3.185468 -10.432361 100.334608 1000.00 majorite Mg4Si4O12 maj Mg(4)Si(4)O(12) HP2023 03.May.23 -1360230.8 -1444076.2 62.189 114.570 170.554493 -0.238289 -2.768164 -1582.767681 1000.00 nagt NaAlMg2Si4O12 nagt Na(1)Al(1)Mg(2)Si(4)O(12) HP2023 03.May.23 -1345604.8 -1430449.3 62.285 110.900 148.374760 2.676864 -8.976816 -1056.716057 1000.00 pyrope Mg3Al2Si3O12 py Mg(3)Al(2)Si(3)O(12) HP2023 03.May.23 -1418341.9 -1502067.6 63.815 113.130 151.410133 0.000000 -12.418977 -1031.357549 1000.00 almandine Fe3Al2Si3O12 alm Fe(3)Al(2)Si(3)O(12) HP2023 03.May.23 -1181275.0 -1258841.1 80.473 115.250 171.175908 -2.966061 -7.554493 -1401.410129 1000.00 spessartine Mn3Al2Si3O12 spss Mn(3)Al(2)Si(3)O(12) HP2023 03.May.23 -1281782.4 -1360500.0 80.139 117.920 154.612810 0.000000 -10.816921 -1064.244738 1000.00 grossular Ca3Al2Si3O12 gr Ca(3)Al(2)Si(3)O(12) HP2023 03.May.23 -1500829.3 -1587597.0 60.946 125.350 149.617590 0.000000 -13.812619 -956.716058 1000.00 andradite Ca3Fe2Si3O12 andr Ca(3)Fe(2)Si(3)O(12) HP2023 03.May.23 -1296597.2 -1378817.2 75.621 132.040 152.629063 0.000000 -11.842973 -953.441679 1000.00 ski Fe5Si3O12 ski Fe(5)Si(3)O(12) HP2023 03.May.23 -962459.3 -1035099.9 96.415 121.440 164.890057 0.000000 -7.047323 -1202.270550 1000.00 knorringite Mg3Cr2Si3O12 knor Mg(3)Cr(2)Si(3)O(12) HP2023 03.May.23 -1282105.8 -1362670.4 72.180 117.380 146.510516 0.861855 -9.985659 -891.347989 1000.00 uv Ca3Cr2Si3O12 uv Ca(3)Cr(2)Si(3)O(12) HP2023 03.May.23 -1366445.8 -1447850.6 76.697 130.770 144.622370 0.861855 -11.378107 -816.706498 1000.00 osumilite(1) KMg2Al5Si10O30 osma K(1)Mg(2)Al(5)Si(10)O(30) HP2023 03.May.23 -3361929.1 -3560163.2 180.449 378.930 368.236136 -2.714866 -24.710802 -2796.128097 1000.00 osumilite(2) KMg3Al3Si11O30 osmm K(1)Mg(3)Al(3)Si(11)O(30) HP2023 03.May.23 -3335080.7 -3534018.9 176.864 384.400 364.603249 -2.453872 -25.186424 -2709.608021 1000.00 osumilite-Fe KFe2Al5Si10O30 osfa K(1)Fe(2)Al(5)Si(10)O(30) HP2023 03.May.23 -3201750.8 -3397408.2 186.424 384.500 372.514339 -2.714866 -22.649378 -2831.022934 1000.00 vesuvianite Ca19Mg2Al11Si18O78H9 vsv Ca(19)Mg(2)Al(11)Si(18)O(78)H(9) HP2023 03.May.23 -9533926.9 -10120338.2 451.721 852.000 1072.657740 -13.850860 -53.224903 -8001.434005 1000.00 andalusite Al2SiO5 and Al(2)Si(1)O(5) HP2023 03.May.23 -583298.6 -618613.8 22.156 51.530 66.276290 -1.574570 -4.574809 -541.491394 1000.00 kyanite Al2SiO5 ky Al(2)Si(1)O(5) HP2023 03.May.23 -583672.2 -619642.9 19.957 44.140 66.778202 -1.702677 -4.913002 -547.179730 1000.00 sillimanite Al2SiO5 sill Al(2)Si(1)O(5) HP2023 03.May.23 -582800.3 -617923.0 22.801 49.860 66.969407 -1.649140 -3.288002 -573.470361 1000.00 mullite-Si Al2SiO5 smul Al(2)Si(1)O(5) HP2023 03.May.23 -579312.6 -614000.7 24.259 49.870 66.969407 -1.649140 -3.288002 -573.470361 1000.00 mullite-Al Al2.5Si0.5O4.75 amul Al(2.5)Si(0.5)O(4.75) HP2023 03.May.23 -561712.9 -594092.3 27.008 50.830 58.508604 0.231358 -6.054732 -392.351815 1000.00 topaz-H Al2SiO6H2 tpz Al(2)Si(1)O(6)H(2) HP2023 03.May.23 -641356.3 -692737.3 24.020 53.390 84.058317 -2.676864 -9.340344 -600.334606 1000.00 staurolite-Mg Mg4Al18Si7.5O48H4 mst Mg(4)Al(18)Si(7.5)O(48)H(4) HP2023 03.May.23 -5643701.1 -6003997.6 217.495 442.600 674.115676 -14.188814 -32.920649 -5766.252369 1000.00 staurolite-Fe Fe4Al18Si7.5O48H4 fst Fe(4)Al(18)Si(7.5)O(48)H(4) HP2023 03.May.23 -5325350.6 -5676930.7 241.396 448.800 688.336518 -13.526530 -25.434990 -6064.292521 1000.00 staurolite-Mn Mn4Al18Si7.5O48H4 mnst Mn(4)Al(18)Si(7.5)O(48)H(4) HP2023 03.May.23 -5442334.1 -5793606.3 247.132 454.600 686.735179 -21.286807 -30.325047 -5915.152942 1000.00 chloritoid-Mg MgAl2SiO7H2 mctd Mg(1)Al(2)Si(1)O(7)H(2) HP2023 03.May.23 -790435.6 -848211.8 34.895 68.750 99.760994 -0.901291 -6.980401 -816.873802 1000.00 chloritoid-Fe FeAl2SiO7H2 fctd Fe(1)Al(2)Si(1)O(7)H(2) HP2023 03.May.23 -710881.8 -766763.9 39.914 69.800 99.450286 -0.831023 -6.777963 -803.130972 1000.00 chloritoid-Mn MnAl2SiO7H2 mnctd Mn(1)Al(2)Si(1)O(7)H(2) HP2023 03.May.23 -740831.3 -797135.3 39.675 71.750 110.994263 -3.024379 -2.741874 -1037.523897 1000.00 merwinite Ca3MgSi2O8 merw Ca(3)Mg(1)Si(2)O(8) HP2023 03.May.23 -1031803.5 -1086423.3 60.492 98.470 99.784894 1.940010 -6.986137 -554.565008 1000.00 spurrite Ca5Si2CO11 spu Ca(5)Si(2)C(1)O(11) HP2023 03.May.23 -1322262.4 -1397383.1 79.350 146.970 146.773422 -0.838432 -5.958652 -996.175905 1000.00 zoisite Ca2Al3Si3O13H zo Ca(2)Al(3)Si(3)O(13)H(1) HP2023 03.May.23 -1553452.7 -1648081.5 71.224 135.750 158.221797 2.489484 -14.355640 -1018.331736 1000.00 clinozoisite Ca2Al3Si3O13H cz Ca(2)Al(3)Si(3)O(13)H(1) HP2023 03.May.23 -1553488.4 -1647903.4 71.941 136.300 150.788718 3.272706 -15.883843 -891.754299 1000.00 epidote Ca2Al2FeSi3O13H ep Ca(2)Al(2)Fe(1)Si(3)O(13)H(1) HP2023 03.May.23 -1453780.2 -1547111.4 75.287 139.200 146.582217 5.274857 -17.112810 -714.077435 1000.00 epidote-Fe Ca2AlFe2Si3O13H fep Ca(2)Al(1)Fe(2)Si(3)O(13)H(1) HP2023 03.May.23 -1348563.4 -1440810.7 78.633 142.100 139.746653 7.277008 -18.341778 -536.400572 1000.00 piemontite(ordered) Ca2Al2MnSi3O13H pmt Ca(2)Al(2)Mn(1)Si(3)O(13)H(1) HP2023 03.May.23 -1471751.0 -1563651.3 81.262 138.200 136.185468 6.641969 -13.008843 -672.227531 1000.00 lawsonite CaAl2Si2O10H4 law Ca(1)Al(2)Si(2)O(10)H(4) HP2023 03.May.23 -1078342.3 -1163513.9 54.732 101.320 164.388145 0.374283 0.898423 -1715.869975 1000.00 pumpellyite-Mg Ca4Al5MgSi6O28H7 mpm Ca(4)Al(5)Mg(1)Si(6)O(28)H(7) HP2023 03.May.23 -3213149.5 -3438266.2 150.335 295.500 411.281069 -5.957935 -14.337237 -3494.335551 1000.00 pumpellyite-Fe Ca4Al5FeSi6O28H7 fpm Ca(4)Al(5)Fe(1)Si(6)O(28)H(7) HP2023 03.May.23 -3131245.3 -3353969.2 157.027 296.800 415.200763 -5.875239 -12.335325 -3576.242817 1000.00 julgoldite Ca4Fe6Si6O28H7 jgd Ca(4)Fe(6)Si(6)O(28)H(7) HP2023 03.May.23 -2612178.5 -2822143.4 198.375 310.800 429.110897 -9.078872 -10.649378 -3558.317387 1000.00 gehlenite Ca2Al2SiO7 geh Ca(2)Al(2)Si(1)O(7) HP2023 03.May.23 -905536.1 -954044.9 47.443 90.240 96.964627 -1.696702 -2.840105 -758.699806 1000.00 akermanite Ca2MgSi2O7 ak Ca(2)Mg(1)Si(2)O(7) HP2023 03.May.23 -876763.7 -923910.1 50.789 92.540 92.112810 0.766969 -0.591539 -690.702674 1000.00 rankinite Ca3Si2O7 rnk Ca(3)Si(2)O(7) HP2023 03.May.23 -894554.0 -942607.5 50.191 96.510 88.981835 -0.691444 -5.885277 -521.343210 1000.00 tilleyite Ca5Si2C2O13 ty Ca(5)Si(2)C(2)O(13) HP2023 03.May.23 -1435984.1 -1521999.8 93.212 170.390 177.270554 -1.277486 -3.428776 -1404.995215 1000.00 cordierite Mg2Al4Si5O18 crd Mg(2)Al(4)Si(5)O(18) HP2023 03.May.23 -2067758.0 -2189956.7 96.582 233.220 216.563097 0.000000 -18.886233 -1504.158694 1000.00 cordierite-H Mg2Al4Si5O19H2 hcrd Mg(2)Al(4)Si(5)O(19)H(2) HP2023 03.May.23 -2124878.5 -2258076.5 115.440 233.220 228.322179 0.000000 -19.963193 -1506.022939 1000.00 cordierite-Fe Fe2Al4Si5O18 fcrd Fe(2)Al(4)Si(5)O(18) HP2023 03.May.23 -1900653.1 -2018001.9 110.182 237.100 220.841299 0.000000 -16.824569 -1539.101333 1000.00 cordierite-Mn Mn2Al4Si5O18 mncrd Mn(2)Al(4)Si(5)O(18) HP2023 03.May.23 -1960180.3 -2077375.2 113.050 240.270 211.878584 0.000000 -21.128106 -1336.137662 1000.00 phase_A Mg7Si2O14H6 phA Mg(7)Si(2)O(14)H(6) HP2023 03.May.23 -1579723.0 -1703992.6 83.772 154.220 229.923517 -2.753585 -10.797801 -1846.247603 1000.00 phD MgSi2O6H2 phD Mg(1)Si(2)O(6)H(2) HP2023 03.May.23 -587993.7 -638247.4 26.577 51.030 70.411090 1.898662 -11.971080 -319.192159 1000.00 phE Mg2.4SiO6H2.4 phE Mg(2.4)Si(1)O(6)H(2.4) HP2023 03.May.23 -650508.1 -700692.4 40.392 64.350 94.980879 -0.844407 -3.213193 -786.376670 1000.00 shB Mg10Si3O18H4 shB Mg(10)Si(3)O(18)H(4) HP2023 03.May.23 -2115922.7 -2265200.0 94.646 186.150 257.576481 0.153442 -17.704110 -1775.501906 1000.00 sphene CaTiSiO5 sph Ca(1)Ti(1)Si(1)O(5) HP2023 03.May.23 -586619.1 -620549.0 30.880 55.650 54.469407 0.698853 -8.459608 -213.742829 485.00 titanite-CaSi CaSi2O5 cstn Ca(1)Si(2)O(5) HP2023 03.May.23 -558265.3 -593460.1 23.781 48.180 49.139579 1.442161 -13.187619 -84.273422 1000.00 zircon ZrSiO4 zrc Zr(1)Si(1)O(4) HP2023 03.May.23 -458993.1 -486424.5 19.845 39.260 55.449331 -3.442878 0.000000 -534.942637 1000.00 zrt ZrTiO4 zrt Zr(1)Ti(1)O(4) HP2023 03.May.23 -449505.4 -476379.5 24.570 44.200 51.290631 -1.966061 0.454828 -435.086040 1000.00 tcn TiSiO4 tcn Ti(1)Si(1)O(4) HP2023 03.May.23 -394310.9 -421309.0 19.359 34.930 49.856596 -0.876912 0.270076 -455.760037 1000.00 enstatite Mg2Si2O6 en Mg(2)Si(2)O(6) HP2023 03.May.23 -696797.3 -738549.0 31.668 62.620 85.133843 -0.714627 -1.426625 -761.304969 1000.00 protoenstatite Mg2Si2O6 pren Mg(2)Si(2)O(6) HP2023 03.May.23 -695764.7 -737195.7 32.744 64.760 85.133843 -0.714627 -1.426625 -761.304969 1000.00 clinoenstatite Mg2Si2O6 cen Mg(2)Si(2)O(6) HP2023 03.May.23 -696975.8 -738763.1 31.549 62.640 73.135755 -0.906549 -7.269837 -442.662522 1000.00 clinoenstatite-HiP Mg2Si2O6 hen Mg(2)Si(2)O(6) HP2023 03.May.23 -694965.9 -736774.6 31.477 60.990 85.133843 -0.714627 -1.426625 -761.304969 1000.00 hfs Fe2Si2O6 hfs Fe(2)Si(2)O(6) HP2023 03.May.23 -532021.0 -568951.2 45.172 64.050 95.291587 -1.572419 3.083413 -969.885274 1000.00 ferrosilite Fe2Si2O6 fs Fe(2)Si(2)O(6) HP2023 03.May.23 -533986.6 -570852.8 45.387 65.920 95.291587 -1.572419 3.083413 -969.885274 1000.00 px-Mg-tschermaks MgAl2SiO6 mgts Mg(1)Al(2)Si(1)O(6) HP2023 03.May.23 -722535.6 -764937.1 30.712 60.500 88.766730 -0.975621 -0.952199 -847.777244 1000.00 diopside CaMgSi2O6 di Ca(1)Mg(1)Si(2)O(6) HP2023 03.May.23 -723565.4 -765305.0 34.154 66.190 75.167304 0.009799 -6.562858 -482.815486 1000.00 hedenbergite CaFeSi2O6 hed Ca(1)Fe(1)Si(2)O(6) HP2023 03.May.23 -640235.6 -679290.2 41.826 67.950 81.309751 0.194073 -2.504302 -632.576480 1000.00 jadeite NaAlSi2O6 jd Na(1)Al(1)Si(2)O(6) HP2023 03.May.23 -680376.1 -723084.1 31.907 60.400 76.338432 0.864245 -2.805688 -590.224663 1000.00 kjd KAlSi2O6 kjd K(1)Al(1)Si(2)O(6) HP2023 03.May.23 -657834.3 -700932.1 33.757 64.790 75.573613 1.650335 -2.163719 -594.885275 1000.00 acmite NaFeSi2O6 acm Na(1)Fe(1)Si(2)O(6) HP2023 03.May.23 -577477.3 -617455.3 40.774 64.590 73.398661 4.005258 -4.028442 -508.078392 1000.00 kosmochlor NaCrSi2O6 kos Na(1)Cr(1)Si(2)O(6) HP2023 03.May.23 -614867.6 -656091.3 35.767 63.090 73.900573 1.295172 -1.588432 -520.219883 1000.00 px-Ca-tschermaks CaAl2SiO6 cats Ca(1)Al(2)Si(1)O(6) HP2023 03.May.23 -748363.9 -791031.3 32.266 63.560 83.078394 -1.666826 -4.258126 -659.058315 1000.00 pyroxene-Ca-Eskola Ca0.5AlSi2O6 caes Ca(0.5)Al(1)Si(2)O(6) HP2023 03.May.23 -675089.3 -716364.2 29.541 60.500 85.611854 -2.440966 -2.104445 -801.195026 1000.00 rhodonite MnSiO3 rhod Mn(1)Si(1)O(3) HP2023 03.May.23 -297651.5 -316039.7 24.020 34.940 33.078394 0.977055 -4.627151 -128.800191 1000.00 pyroxmangite MnSiO3 pxmn Mn(1)Si(1)O(3) HP2023 03.May.23 -297753.8 -316227.5 23.733 34.720 33.078394 0.977055 -4.627151 -128.800191 1000.00 wollastonite CaSiO3 wo Ca(1)Si(1)O(3) HP2023 03.May.23 -370046.7 -390493.5 19.718 39.930 38.073614 0.000000 -2.311902 -257.026768 1000.00 pseudo-wollastonite CaSiO3 pswo Ca(1)Si(1)O(3) HP2023 03.May.23 -369038.8 -389108.0 20.985 40.080 37.715105 0.000000 -2.311902 -257.026768 1000.00 walstromite CaSiO3 wal Ca(1)Si(1)O(3) HP2023 03.May.23 -368238.9 -388543.3 20.196 37.633 38.073614 0.000000 -2.311902 -257.026768 1000.00 tremolite Ca2Mg5Si8O24H2 tr Ca(2)Mg(5)Si(8)O(24)H(2) HP2023 03.May.23 -2767189.1 -2940999.0 132.170 272.700 301.195028 0.915392 -27.378106 -1968.833645 1000.00 ferroactinolite Ca2Fe5Si8O24H2 fact Ca(2)Fe(5)Si(8)O(24)H(2) HP2023 03.May.23 -2349835.2 -2510469.2 169.694 284.200 308.317398 7.168260 -20.190009 -2138.384313 1000.00 tschermakite Ca2Mg3Al4Si6O24H2 ts Ca(2)Mg(3)Al(4)Si(6)O(24)H(2) HP2023 03.May.23 -2824502.5 -3000467.2 127.390 267.390 297.514339 5.819312 -28.597036 -1938.838425 1000.00 pargasite NaCa2Mg4Al3Si6O24H2 parg Na(1)Ca(2)Mg(4)Al(3)Si(6)O(24)H(2) HP2023 03.May.23 -2854209.6 -3026884.3 151.769 271.900 305.975142 5.496415 -29.539913 -1927.772460 1000.00 glaucophane Na2Mg3Al2Si8O24H2 gl Na(2)Mg(3)Al(2)Si(8)O(24)H(2) HP2023 03.May.23 -2681558.4 -2857604.4 126.673 259.800 410.492350 -28.936424 16.909655 -4606.118530 1000.00 glaucophane-Fe Na2Al2Fe3Si8O24H2 fgl Na(2)Al(2)Fe(3)Si(8)O(24)H(2) HP2023 03.May.23 -2432123.9 -2600278.7 149.140 265.900 421.343211 -28.439770 22.523183 -4829.612793 1000.00 nyb Na3Mg3Al3Si7O24H2 nyb Na(3)Mg(3)Al(3)Si(7)O(24)H(2) HP2023 03.May.23 -2733804.2 -2907637.7 148.662 263.140 417.112809 -26.807361 15.357313 -4580.066905 1000.00 riebeckite Na2Fe5Si8O24H2 rieb Na(2)Fe(5)Si(8)O(24)H(2) HP2023 03.May.23 -2232901.5 -2395824.3 166.109 274.900 427.174951 -29.847514 23.009321 -4845.960785 1000.00 anthophyllite Mg7Si8O24H2 anth Mg(7)Si(8)O(24)H(2) HP2023 03.May.23 -2710447.4 -2883939.5 128.346 265.400 305.282026 6.172323 -23.194550 -2168.905346 1000.00 anthophyllite-Fe Fe7Si8O24H2 fanth Fe(7)Si(8)O(24)H(2) HP2023 03.May.23 -2142791.6 -2300103.5 173.279 278.700 330.568832 7.330067 -10.097275 -2690.630965 1000.00 cummingtonite Mg7Si8O24H2 cumm Mg(7)Si(8)O(24)H(2) HP2023 03.May.23 -2710006.5 -2883427.3 128.585 263.300 305.282026 6.172323 -23.194550 -2168.905346 1000.00 grunerite Fe7Si8O24H2 grun Fe(7)Si(8)O(24)H(2) HP2023 03.May.23 -2139334.5 -2295933.8 175.669 278.400 330.568832 7.330067 -10.097275 -2690.630965 1000.00 gedrite Mg5Al4Si6O24H2 ged Mg(5)Al(4)Si(6)O(24)H(2) HP2023 03.May.23 -2766927.8 -2941292.1 127.868 259.560 312.547800 5.650574 -22.245219 -2342.017200 1000.00 sapphirine(221) Mg4Al8Si2O20 spr4 Mg(4)Al(8)Si(2)O(20) HP2023 03.May.23 -2489679.8 -2633674.0 101.697 199.000 270.817399 -1.815488 -21.072179 -1955.210318 1000.00 sapphirine (351) Mg3Al10SiO20 spr5 Mg(3)Al(10)Si(1)O(20) HP2023 03.May.23 -2516075.0 -2660861.6 100.263 197.500 263.718928 0.242591 -26.187858 -1770.841294 1000.00 sapphirine-Fe(221) Fe4Al8Si2O20 fspr Fe(4)Al(8)Si(2)O(20) HP2023 03.May.23 -2169805.9 -2307969.6 115.918 199.230 270.769597 -1.756214 -24.904875 -1681.787757 1000.00 carpholite-Mg MgAl2Si2O10H4 mcar Mg(1)Al(2)Si(2)O(10)H(4) HP2023 03.May.23 -1055248.4 -1140225.4 52.940 105.900 163.240917 -3.358987 0.695507 -1667.399612 1000.00 carpholite-Fe FeAl2Si2O10H4 fcar Fe(1)Al(2)Si(2)O(10)H(4) HP2023 03.May.23 -971850.4 -1054320.5 60.014 106.950 164.101338 -2.967256 0.444551 -1645.315482 1000.00 deerite Fe18Si12O50H10 deer Fe(18)Si(12)O(50)H(10) HP2023 03.May.23 -4037836.8 -4383124.3 394.359 557.400 756.309749 -6.664197 -12.043738 -6386.472252 1000.00 muscovite KAl3Si3O12H2 mu K(1)Al(3)Si(3)O(12)H(2) HP2023 03.May.23 -1337442.4 -1428339.6 69.790 140.830 180.783938 -4.741874 -5.186424 -1668.068828 1000.00 celadonite KMgAlSi4O12H2 cel K(1)Mg(1)Al(1)Si(4)O(12)H(2) HP2023 03.May.23 -1303835.3 -1394510.3 69.312 139.570 177.151051 -4.480880 -5.661568 -1581.477050 1000.00 celadonite-Fe KFeAlSi4O12H2 fcel K(1)Fe(1)Al(1)Si(4)O(12)H(2) HP2023 03.May.23 -1219617.0 -1307044.0 78.872 140.700 180.760038 -4.576243 -3.790870 -1655.999038 1000.00 paragonite NaAl3Si3O12H2 pa Na(1)Al(3)Si(3)O(12)H(2) HP2023 03.May.23 -1329247.9 -1420272.7 66.205 132.110 191.921605 -7.547801 0.518642 -1948.135748 1000.00 margarite CaAl4Si2O12H2 ma Ca(1)Al(4)Si(2)O(12)H(2) HP2023 03.May.23 -1399737.6 -1491683.8 63.337 129.640 177.915869 -4.015296 -4.957935 -1621.223703 1000.00 phlogopite KMg3AlSi3O12H2 phl K(1)Mg(3)Al(1)Si(3)O(12)H(2) HP2023 03.May.23 -1393945.9 -1485371.2 77.916 149.640 184.106118 -8.828633 -5.566204 -1561.089860 1000.00 annite KFe3AlSi3O12H2 ann K(1)Fe(3)Al(1)Si(3)O(12)H(2) HP2023 03.May.23 -1145176.3 -1228710.3 100.382 154.320 194.956978 -8.331979 0.047323 -1784.584124 1000.00 ferri-bi_ KFeMg2Al2Si2O12H2 fbi K(1)Fe(1)Mg(2)Al(2)Si(2)O(12)H(2) HP2023 03.May.23 -1319110.6 -1409196.9 83.341 150.725 189.244741 -9.089627 -4.106835 -1646.008598 1000.00 ordered_bi KMg2FeAlSi3O12H2 obi K(1)Mg(2)Fe(1)Al(1)Si(3)O(12)H(2) HP2023 03.May.23 -1312404.7 -1401199.8 85.404 151.200 187.715104 -8.663002 -3.695029 -1635.587948 1000.00 biotite-Mn KMn3AlSi3O12H2 mnbi K(1)Mn(3)Al(1)Si(3)O(12)H(2) HP2023 03.May.23 -1225046.1 -1308705.5 103.489 152.640 193.570745 -14.152247 -3.619503 -1672.729439 1000.00 eastonite KMg2Al3Si2O12H2 east K(1)Mg(2)Al(3)Si(2)O(12)H(2) HP2023 03.May.23 -1420669.4 -1513029.6 76.004 147.380 187.739005 -9.089627 -5.091539 -1647.633837 1000.00 phlogopite-Na NaMg3AlSi3O12H2 naph Na(1)Mg(3)Al(1)Si(3)O(12)H(2) HP2023 03.May.23 -1382299.9 -1473354.0 76.004 144.500 184.870936 -9.614962 -6.209130 -1556.548751 1000.00 tan Mg3Si4O12H2 tan Mg(3)Si(4)O(12)H(2) HP2023 03.May.23 -1319253.4 -1410168.5 61.902 136.650 148.709368 0.000000 -15.261711 -936.018161 1000.00 clinochlore Mg5Al2Si3O18H8 clin Mg(5)Al(2)Si(3)O(18)H(8) HP2023 03.May.23 -1971854.4 -2129227.5 104.446 211.400 279.827915 -0.360421 -9.143881 -2465.344159 1000.00 amesite Mg4Al4Si2O18H8 ames Mg(4)Al(4)Si(2)O(18)H(8) HP2023 03.May.23 -2001231.2 -2160750.7 98.470 207.100 283.460802 -0.621176 -8.669216 -2551.864235 1000.00 chlorite-Al-free Mg6Si4O18H8 afchl Mg(6)Si(4)O(18)H(8) HP2023 03.May.23 -1928888.0 -2085753.8 104.924 215.700 276.051624 -0.099665 -9.618547 -2378.800183 1000.00 daphnite Fe5Al2Si3O18H8 daph Fe(5)Al(2)Si(3)O(18)H(8) HP2023 03.May.23 -1556171.4 -1701081.3 139.579 216.200 284.894836 -1.419694 -11.535373 -2334.679724 1000.00 chlorite-Mn Mn5Al2Si3O18H8 mnchl Mn(5)Al(2)Si(3)O(18)H(8) HP2023 03.May.23 -1694184.8 -1840063.8 142.208 225.900 271.630018 -1.253107 -13.260277 -2129.899610 1000.00 sudoite Mg2Al4Si3O18H8 sud Mg(2)Al(4)Si(3)O(18)H(8) HP2023 03.May.23 -1904213.4 -2061628.6 94.407 203.000 343.236136 -11.651291 -6.569072 -3289.674940 1000.00 sudoite-Fe Fe2Al4Si3O18H8 fsud Fe(2)Al(4)Si(3)O(18)H(8) HP2023 03.May.23 -1735756.3 -1888029.4 108.987 204.000 350.454110 -11.320507 -2.826960 -3438.814519 1000.00 pyrophyllite Al2Si4O12H2 prl Al(2)Si(4)O(12)H(2) HP2023 03.May.23 -1258723.2 -1348112.6 57.122 128.040 187.499999 -10.264818 2.989962 -2030.568826 1000.00 talc Mg3Si4O12H2 ta Mg(3)Si(4)O(12)H(2) HP2023 03.May.23 -1318500.8 -1409415.9 61.902 136.650 148.709368 0.000000 -15.261711 -936.018161 1000.00 talc-Fe Fe3Si4O12H2 fta Fe(3)Si(4)O(12)H(2) HP2023 03.May.23 -1063868.6 -1146963.7 84.130 142.250 138.551625 9.439293 -15.438097 -738.073611 1000.00 talc-tschermaks Mg2Al2Si3O12H2 tats Mg(2)Al(2)Si(3)O(12)H(2) HP2023 03.May.23 -1342953.8 -1434233.7 61.902 135.100 131.333652 8.681644 -20.570267 -601.171126 1000.00 talc-prl Al2Si4O12H2 tap Al(2)Si(4)O(12)H(2) HP2023 03.May.23 -1260561.4 -1350235.9 56.166 134.500 187.499999 -10.264818 2.989962 -2030.568826 1000.00 nta NaMg3AlSi3O12H2 nta Na(1)Mg(3)Al(1)Si(3)O(12)H(2) HP2023 03.May.23 -1382089.8 -1473143.9 76.004 144.500 184.870936 -9.614962 -6.209130 -1556.548751 1000.00 minnesotaite Fe3Si4O12H2 minn Fe(3)Si(4)O(12)H(2) HP2023 03.May.23 -1068847.2 -1151728.5 84.847 148.510 138.551625 9.439293 -15.438097 -738.073611 1000.00 minnesotaite-Mg Mg3Si4O12H2 minm Mg(3)Si(4)O(12)H(2) HP2023 03.May.23 -1311413.8 -1401979.7 63.074 142.910 148.709368 0.000000 -15.261711 -936.018161 1000.00 kaolinite Al2Si2O9H4 kao Al(2)Si(2)O(9)H(4) HP2023 03.May.23 -908541.4 -985149.4 48.685 99.340 104.373805 -8.196702 -9.693833 -645.100380 1000.00 prehnite Ca2Al2Si3O12H2 pre Ca(2)Al(2)Si(3)O(12)H(2) HP2023 03.May.23 -1391905.6 -1482234.9 69.981 140.260 173.255257 -3.313815 -4.921128 -1511.448369 1000.00 prehnite-Fe Ca2AlFeSi3O12H2 fpre Ca(2)Al(1)Fe(1)Si(3)O(12)H(2) HP2023 03.May.23 -1289831.9 -1378136.7 76.482 148.000 176.171127 -4.017686 -4.678059 -1519.622365 1000.00 chrysotile Mg3Si2O9H4 chr Mg(3)Si(2)O(9)H(4) HP2023 03.May.23 -963955.2 -1042259.8 52.892 107.460 149.306883 -4.964149 -4.115201 -1343.068829 1000.00 lizardite Mg3Si2O9H4 liz Mg(3)Si(2)O(9)H(4) HP2023 03.May.23 -965249.7 -1044217.0 50.669 106.450 146.916825 -4.964149 -4.115201 -1343.068829 1000.00 greenalite Fe3Si2O9H4 glt Fe(3)Si(2)O(9)H(4) HP2023 03.May.23 -717266.1 -788057.1 74.092 119.800 137.762906 0.713193 -8.979445 -995.745694 1000.00 stilpnomelane-Fe K0.5Fe5Si8Al2O30.5H12.5 fstp K(0.5)Fe(5)Si(8)Al(2)O(30.5)H(12.5) HP2023 03.May.23 -2758100.1 -2999666.6 222.323 372.390 464.698851 -2.937141 -11.568355 -3975.860406 1000.00 stilpnomelane-Mg K0.5Mg5Si8Al2O30.5H12.5 mstp K(0.5)Mg(5)Si(8)Al(2)O(30.5)H(12.5) HP2023 03.May.23 -3165222.9 -3414677.8 202.533 365.770 445.076480 -3.350382 -21.470124 -3566.682587 1000.00 antigorite Mg48Si34O147H62 atg Mg(48)Si(34)O(147)H(62) HP2023 03.May.23 -15802930.8 -17065458.1 865.201 1754.800 2299.474179 -21.793260 -85.902483 -19845.650023 1000.00 albite NaAlSi3O8 ab Na(1)Al(1)Si(3)O(8) HP2023 03.May.23 -887179.1 -940580.3 49.570 100.670 108.030592 -3.194073 -3.049474 -944.933075 1000.00 albite-high NaAlSi3O8 abh Na(1)Al(1)Si(3)O(8) HP2023 03.May.23 -885036.1 -937233.0 53.609 101.050 108.030592 -3.194073 -3.049474 -944.933075 1000.00 microcline KAlSi3O8 mic K(1)Al(1)Si(3)O(8) HP2023 03.May.23 -896284.7 -950135.5 51.219 108.710 107.265774 -2.407983 -2.407505 -949.593687 1000.00 sanidine KAlSi3O8 san K(1)Al(1)Si(3)O(8) HP2023 03.May.23 -894217.3 -948068.1 51.219 108.710 107.265774 -2.407983 -2.407505 -949.593687 1000.00 anorthite CaAl2Si2O8 an Ca(1)Al(2)Si(2)O(8) HP2023 03.May.23 -957558.8 -1011517.9 47.921 100.790 88.551625 2.392447 -10.370698 -468.594645 1000.00 cymrite-K KAlSi3O9H2 kcm K(1)Al(1)Si(3)O(9)H(2) HP2023 03.May.23 -945945.4 -1011629.3 67.280 114.380 128.226577 -2.411568 -2.343212 -1131.692156 1000.00 wadeite-Si K2Si4O9 wa K(2)Si(4)O(9) HP2023 03.May.23 -958794.4 -1021057.8 60.707 108.440 119.287762 0.000000 0.000000 -1039.698849 1000.00 hollandite KAlSi3O8 hol K(1)Al(1)Si(3)O(8) HP2023 03.May.23 -849024.6 -906303.1 39.723 71.280 99.808795 -0.864484 -11.348231 -673.972273 1000.00 quartz SiO2 q Si(1)O(2) HP2023 03.May.23 -204654.1 -217661.1 9.902 22.690 22.179732 -0.153442 -1.708652 -171.152007 847.00 tridymite SiO2 trd Si(1)O(2) HP2023 03.May.23 -203982.0 -216791.6 10.564 28.000 17.901530 0.740918 -2.805927 -56.572658 1000.00 cristobalite SiO2 crst Si(1)O(2) HP2023 03.May.23 -203784.7 -216112.6 12.180 27.450 17.375717 0.311663 -9.868547 0.000000 1000.00 coesite SiO2 coe Si(1)O(2) HP2023 03.May.23 -203658.2 -216788.5 9.489 20.640 25.764818 -0.783700 -0.454828 -248.948374 1000.00 stishovite SiO2 stv Si(1)O(2) HP2023 03.May.23 -195322.2 -209571.2 5.736 14.010 16.276291 1.436424 -4.728011 -19.622371 1000.00 nepheline NaAlSiO4 ne Na(1)Al(1)Si(1)O(4) HP2023 03.May.23 -473242.4 -500639.6 29.732 54.190 65.176864 -2.963193 0.000000 -660.396747 467.00 carnegieite-low NaAlSiO4 cg Na(1)Al(1)Si(1)O(4) HP2023 03.May.23 -472175.1 -499978.5 28.370 56.030 27.748566 20.559512 -4.762667 0.000000 1000.00 carnegieite-high NaAlSiO4 cgh Na(1)Al(1)Si(1)O(4) HP2023 03.May.23 -470058.5 -496700.3 32.266 56.700 54.780115 2.838432 0.000000 -471.008602 1000.00 macf MgAl2O4 macf Mg(1)Al(2)O(4) HP2023 03.May.23 -506918.1 -536816.4 19.120 36.140 47.801147 1.494264 -7.161568 -212.332695 1000.00 mscf Mg2SiO4 mscf Mg(2)Si(1)O(4) HP2023 03.May.23 -463711.5 -492710.6 20.913 36.490 50.979923 0.642925 -3.370937 -357.528679 1000.00 fscf Fe2SiO4 fscf Fe(2)Si(1)O(4) HP2023 03.May.23 -310985.1 -335205.5 34.273 39.140 43.283939 4.427820 -6.613767 -125.979923 1000.00 nacf NaAlSiO4 nacf Na(1)Al(1)Si(1)O(4) HP2023 03.May.23 -441366.1 -469789.4 26.291 36.310 65.176864 -2.963193 0.000000 -660.396747 1000.00 cacf CaAl2O4 cacf Ca(1)Al(2)O(4) HP2023 03.May.23 -525746.0 -555831.7 20.937 39.760 45.865201 2.285612 -7.675191 -153.011472 1000.00 manal Mg3Al6O12 manal Mg(3)Al(6)O(12) HP2023 03.May.23 -1535451.0 -1624433.6 59.751 111.660 143.403441 4.482792 -21.484703 -636.998086 1000.00 nanal NaMg2Al5SiO12 nanal Na(1)Mg(2)Al(5)Si(1)O(12) HP2023 03.May.23 -1492385.0 -1579892.4 66.922 113.220 160.779158 0.025335 -14.323135 -1085.062138 1000.00 msnal Mg6Si3O12 msnal Mg(6)Si(3)O(12) HP2023 03.May.23 -1388949.6 -1475234.2 65.129 110.610 152.939770 1.928776 -10.112810 -1072.586038 1000.00 fsnal Fe6Si3O12 fsnal Fe(6)Si(3)O(12) HP2023 03.May.23 -918969.1 -990917.8 105.210 118.560 129.851816 13.283461 -19.841300 -377.939769 1000.00 canal CaMg2Al6O12 canal Ca(1)Mg(2)Al(6)O(12) HP2023 03.May.23 -1545629.3 -1634799.2 61.568 111.590 141.467495 5.274140 -21.998326 -577.676862 1000.00 sodalite Na8Al6Si6Cl2O24 sdl Na(8)Al(6)Si(6)Cl(2)O(24) HP2023 03.May.23 -3028455.3 -3204410.8 217.495 421.300 366.324090 11.411807 -7.105162 -2970.124272 1000.00 kalsilite KAlSiO4 kls K(1)Al(1)Si(1)O(4) HP2023 03.May.23 -479871.0 -507382.9 32.505 60.520 57.839388 -1.071224 -2.141013 -462.667302 1000.00 leucite KAlSi2O6 lc K(1)Al(1)Si(2)O(6) HP2023 03.May.23 -684990.4 -724007.9 47.443 88.260 88.384321 -3.903442 1.636472 -880.282024 1000.00 meionite Ca4Al6Si6O27C me Ca(4)Al(6)Si(6)O(27)C(1) HP2023 03.May.23 -3131369.5 -3307916.8 179.732 339.850 324.808794 8.709847 -20.541825 -2294.024848 1000.00 wairakite CaAl2Si4O14H4 wrk Ca(1)Al(2)Si(4)O(14)H(4) HP2023 03.May.23 -1485903.3 -1592233.3 90.822 190.400 200.358508 -5.129063 -5.430210 -1742.901523 1000.00 laumontite CaAl2Si4O16H8 lmt Ca(1)Al(2)Si(4)O(16)H(8) HP2023 03.May.23 -1602180.5 -1735696.7 111.138 203.700 242.208412 -5.117830 -5.343690 -2104.851809 1000.00 heulandite CaAl2Si7O24H12 heu Ca(1)Al(2)Si(7)O(24)H(12) HP2023 03.May.23 -2328240.7 -2520217.5 187.141 317.000 359.655830 -7.940727 -7.072897 -3178.107063 1000.00 stilbite CaAl2Si7O25H14 stlb Ca(1)Al(2)Si(7)O(25)H(14) HP2023 03.May.23 -2390445.0 -2604245.4 169.694 328.700 379.636710 -7.658461 -7.341300 -3338.169204 1000.00 analcite NaAlSi2O7H2 anl Na(1)Al(1)Si(2)O(7)H(2) HP2023 03.May.23 -738118.0 -790428.5 55.449 97.400 153.800191 -3.840105 22.233030 -2193.977047 1000.00 lime CaO lime Ca(1)O(1) HP2023 03.May.23 -144013.2 -151664.7 9.106 16.760 12.523901 0.877868 -1.794216 -12.189292 1000.00 rutile TiO2 ru Ti(1)O(2) HP2023 03.May.23 -212348.3 -225574.8 12.022 18.820 19.335564 0.396272 -2.972992 -50.454111 1000.00 periclase MgO per Mg(1)O(1) HP2023 03.May.23 -136032.7 -143781.8 6.334 11.250 14.459847 0.086520 -1.280593 -71.510516 1000.00 periclase-Fe FeO fper Fe(1)O(1) HP2023 03.May.23 -57627.1 -62691.2 14.006 12.060 10.611855 1.978967 -2.902008 44.263862 1000.00 wu FeO wu Fe(1)O(1) HP2023 03.May.23 -57956.0 -62706.5 15.057 12.060 16.108987 0.898184 0.754541 -91.228489 1000.00 manganosite MnO mang Mn(1)O(1) HP2023 03.May.23 -86816.5 -92152.7 14.269 13.220 14.292543 0.860421 -0.075048 -67.543021 1000.00 corundum Al2O3 cor Al(2)O(3) HP2023 03.May.23 -377970.2 -400304.7 12.165 25.580 33.341300 1.407744 -5.880975 -140.822179 1000.00 corundum-MgSi MgSiO3 mcor Mg(1)Si(1)O(3) HP2023 03.May.23 -329580.6 -350951.7 14.173 26.350 35.325048 0.481597 -5.724187 -191.634799 1000.00 hematite Fe2O3 hem Fe(2)O(3) HP2023 03.May.23 -177698.0 -197259.1 20.889 30.270 39.173040 0.000000 -5.394837 -157.170172 955.00 eskolaite Cr2O3 esk Cr(2)O(3) HP2023 03.May.23 -250259.7 -269639.8 19.837 28.980 28.441682 2.269598 -3.446463 -0.812619 1000.00 bixbyite Mn2O3 bix Mn(2)O(3) HP2023 03.May.23 -210818.3 -229206.5 27.175 31.370 34.679732 5.624761 1.724665 -241.013383 1000.00 nickel_oxide NiO NiO Ni(1)O(1) HP2023 03.May.23 -50506.5 -57236.6 9.082 10.970 11.400574 1.869981 -0.938097 0.000000 520.00 pyrophanite MnTiO3 pnt Mn(1)Ti(1)O(3) HP2023 03.May.23 -306581.5 -325393.6 25.454 32.880 34.297323 0.806166 -4.638384 -97.418738 1000.00 geikielite MgTiO3 geik Mg(1)Ti(1)O(3) HP2023 03.May.23 -353785.4 -374917.8 17.830 30.860 32.528681 0.395793 -6.054015 -67.853728 1000.00 ilmenite FeTiO3 ilm Fe(1)Ti(1)O(3) HP2023 03.May.23 -276130.7 -294521.0 25.693 31.690 29.947419 2.375239 -5.875000 -6.190249 1000.00 baddeleyite ZrO2 bdy Zr(1)O(2) HP2023 03.May.23 -249180.5 -262977.8 12.046 21.150 21.414914 0.084608 -2.038958 -98.876673 1000.00 bdyT ZrO2 bdyT Zr(1)O(2) HP2023 03.May.23 -248365.6 -261949.1 12.763 21.150 21.414914 0.084608 -2.038958 -98.876673 1000.00 bdyC ZrO2 bdyC Zr(1)O(2) HP2023 03.May.23 -246232.0 -259544.7 13.671 24.950 21.414914 0.084608 -2.038958 -98.876673 1000.00 tenorite CuO ten Cu(1)O(1) HP2023 03.May.23 -30673.5 -37308.8 10.182 12.220 7.409178 3.283939 -3.006692 88.264818 1000.00 cuprite Cu2O cup Cu(2)O(1) HP2023 03.May.23 -35326.2 -40774.4 22.084 23.440 26.362333 0.000000 0.000000 -161.281070 1000.00 spinel MgAl2O4 sp Mg(1)Al(2)O(4) HP2023 03.May.23 -519790.9 -549644.4 19.271 39.780 47.920650 1.494264 -7.161568 -212.332695 1000.00 hercynite FeAl2O4 herc Fe(1)Al(2)O(4) HP2023 03.May.23 -438748.4 -465833.4 27.223 40.750 44.192160 3.386711 -8.782983 -96.558317 1000.00 magnetite Fe3O4 mt Fe(3)O(4) HP2023 03.May.23 -241694.2 -266255.3 35.110 44.520 62.739006 -1.722036 -4.603728 -395.721796 848.00 magnesioferrite MgFe2O4 mft Mg(1)Fe(2)O(4) HP2023 03.May.23 -317880.7 -344685.0 28.920 44.570 64.651051 -1.793738 -2.388145 -483.365199 665.00 qnd Mg2TiO4 qnd Mg(2)Ti(1)O(4) HP2023 03.May.23 -487524.4 -515650.6 26.697 45.290 38.647227 7.853728 -5.693594 -66.586998 1000.00 ulvospinel Fe2TiO4 usp Fe(2)Ti(1)O(4) HP2023 03.May.23 -334370.2 -357475.4 40.870 46.820 30.951243 11.638623 -8.936424 164.961758 1000.00 picrochromite MgCr2O4 picr Mg(1)Cr(2)O(4) HP2023 03.May.23 -395136.5 -421638.6 28.274 43.560 46.869025 1.290153 -7.471319 -147.442638 1000.00 brucite MgO2H2 br Mg(1)O(2)H(2) HP2023 03.May.23 -199469.8 -221225.4 15.105 24.630 37.858508 -0.974187 -2.515057 -279.947418 1000.00 diaspore AlO2H dsp Al(1)O(2)H(1) HP2023 03.May.23 -220074.6 -238907.7 8.246 17.860 34.679732 2.081501 1.396749 -416.132886 1000.00 goethite FeO2H gth Fe(1)O(2)H(1) HP2023 03.May.23 -117324.8 -134233.3 14.412 20.820 33.293499 0.035134 -0.508365 -257.600381 1000.00 calcite CaCO3 cc Ca(1)C(1)O(3) HP2023 03.May.23 -269853.6 -288656.5 22.108 36.890 33.675908 1.201960 -2.272227 -205.162523 240.00 aragonite CaO3C arag Ca(1)O(3)C(1) HP2023 03.May.23 -269636.1 -288631.5 21.463 34.150 39.937858 2.556166 0.387189 -374.020075 1000.00 magnesite MgO3C mag Mg(1)O(3)C(1) HP2023 03.May.23 -245503.5 -265501.4 15.655 28.030 44.550669 -0.901530 0.000000 -450.812618 1000.00 siderite FeCO3 sid Fe(1)C(1)O(3) HP2023 03.May.23 -164512.4 -182131.7 22.299 29.430 40.248566 0.000000 0.000000 -354.588909 1000.00 rhodochrosite MnCO3 rhc Mn(1)C(1)O(3) HP2023 03.May.23 -195626.3 -213261.2 23.423 31.070 40.511472 0.000000 0.000000 -366.706500 1000.00 dolomite,ordered CaMgO6C2 dol Ca(1)Mg(1)O(6)C(2) HP2023 03.May.23 -517034.4 -555970.6 37.309 64.290 85.779158 -1.172323 0.000000 -826.051622 1000.00 ankerite CaFeO6C2 ank Ca(1)Fe(1)O(6)C(2) HP2023 03.May.23 -434898.6 -471131.2 45.043 66.060 81.500956 -0.277486 0.000000 -730.114720 1000.00 sylvite KCl syv K(1)Cl(1) HP2023 03.May.23 -97655.4 -104326.0 19.742 37.520 11.042065 4.294933 0.000000 0.000000 1000.00 halite NaCl hlt Na(1)Cl(1) HP2023 03.May.23 -91825.6 -98303.1 17.232 27.020 10.803059 4.294933 0.000000 0.000000 1000.00 pyrite FeS2 pyr Fe(1)S(2) HP2023 03.May.23 -38294.4 -41022.9 12.643 23.940 8.914914 6.385038 -4.342734 155.186424 1000.00 pyrrhotite FeS trot Fe(1)S(1) HP2023 03.May.23 -24115.7 -23662.5 15.655 18.190 11.998088 2.641491 -2.246654 0.000000 598.00 troilite FeS tro Fe(1)S(1) HP2023 03.May.23 -24199.9 -23369.0 16.922 18.190 11.998088 2.641491 -2.246654 0.000000 598.00 troilite-low FeS lot Fe(1)S(1) HP2023 03.May.23 -24483.6 -24422.3 14.340 18.180 11.998088 2.641491 -2.246654 0.000000 420.00 pyrrhotiteFe0.875 Fe0.88S trov Fe(0.88)S(1) HP2023 03.May.23 -23058.6 -22943.8 13.743 17.380 12.213193 1.985421 -1.600621 0.000000 595.00 anhydrite CaSO4 any Ca(1)S(1)O(4) HP2023 03.May.23 -315868.8 -342829.8 25.550 45.940 30.760038 11.602533 -2.923040 -133.962715 1000.00 iron Fe iron Fe(1) HP2023 03.May.23 0.0 0.0 6.475 7.090 11.042065 1.233031 1.728250 -132.934990 42.00 nickel Ni Ni Ni(1) HP2023 03.May.23 0.0 0.0 7.139 6.590 11.902486 0.000000 1.400335 -127.605162 631.00 copper Cu Cu Cu(1) HP2023 03.May.23 -0.0 0.0 7.921 7.110 2.963671 2.203633 -0.907983 55.807839 1000.00 graphite C gph C(1) HP2023 03.May.23 -1.4 0.0 1.377 5.300 8.197897 0.000000 -0.575287 -96.510516 1000.00 diamond C diam C(1) HP2023 03.May.23 693.3 452.4 0.564 3.420 9.560229 0.000000 -0.068117 -138.742829 1000.00 sulfur,ortho S S S(1) HP2023 03.May.23 -0.0 0.0 7.660 15.510 13.527725 -1.089149 1.524857 -162.954110 1000.00 kaolinite_BRGM Al2Si2O9H4 kao Al(2)Si(2)O(9)H(4) BRGM 31.DEC.11 -906772.2 -983580.3 48.016 99.340 66.247610 31.171128 -15.444551 0.0 1000.00 quartzRH SiO2 q Si(1)O(2) RH95 08.DEC.97 -204660.5 -217662.5 9.919 22.690 15.774895 7.477904 -0.897776 -109.445320 844.00 sulfur,mono S,mono sulfur,mono S(1) JA85 31.DEC.2023 16.7 86.0 7.894 15.510 2.828769 5.241992 -0.416470 28.145085 1000.00 sulfur,monoH0 S,mono sulfur,monoH0 S(1) JA85 31.DEC.2023 0.0 0.0 7.894 15.510 2.828769 5.241992 -0.416470 28.145085 1000.00 sulfur,monoE7.6 S,mono sulfur,monoE7.6 S(1) JA85 31.DEC.2023 16.7 86.0 7.660 15.510 2.828769 5.241992 -0.416470 28.145085 1000.00 sulfur,liq S,liq sulfur,liq S(1) JA85 31.DEC.2023 103.3 443.1 8.801 17.810 -560.166512 967.660516 289.262734 0.000000 1000.00 sulfur,liqH0 S,liq sulfur,liqH0 S(1) JA85 31.DEC.2023 0.0 0.0 8.801 17.810 -560.166512 967.660516 289.262734 0.000000 1000.00 sulfur,liqE7.6 S,liq sulfur,liqE7.6 S(1) JA85 31.DEC.2023 103.3 443.1 7.660 17.810 -560.166512 967.660516 289.262734 0.000000 1000.00 sulfur,liqE10 S,liq sulfur,liqE10 S(1) JA85 31.DEC.2023 103.3 443.1 10.483 17.810 -560.166512 967.660516 289.262734 0.000000 1000.00 hydroxyapatite Ca5(PO4)3(OH) apat-hyd Ca(5)P(3)O(13)H(1) RH95 05.MAY.09 -1514603.3 -1610540.2 93.308 159.6 92.686424 28.346080 -30.353728 432.839388 1000.00 fluorapatite Ca5(PO4)3F apat-F Ca(5)P(3)O(12)F RH95 05.MAY.09 -1551075.5 -1642447.4 92.710 157.56 180.282027 -7.232314 -2.171128 -1482.074570 1000.00 hydroxyapatite-zs Ca5(PO4)3(OH) apat-hyd Ca(5)P(3)O(13)H(1) ZS91 21.APR.17 -1505187.0 -1600069.0 95.300 158.223 189.889797 -2.556609 7.521215 -1759.411194 1000.00 fluorapatite-zs Ca5(PO4)3F apat-F Ca(5)P(3)O(12)F ZS91 21.APR.17 -1539926.0 -1630843.0 92.700 157.532 145.627920 4.259742 -12.531612 -732.952879 1000.00 chlorapatite-zs Ca5(PO4)3Cl apat-F Ca(5)P(3)O(12)Cl ZS91 21.APR.17 -1486000.0 -1576783.0 95.580 164.025 145.526336 3.939509 -11.589528 -735.820851 1000.00 topaz Al2SiO4F2 topaz Al(2)Si(1)O(4)F(2) RH95 15.FEB.10 -695650.1 -737213.2 25.191 51.530 112.667304 -19.514818 3.035373 -1311.185468 1000.00 hydrogarnet Ca3Al2(OH)12 C3AH6 Ca(3)Al(2)O(12)H(12) MA07 30.JUN.08 -1197442.6 -1324091.8 100.143 150.000 69.789675 134.082218 0.000000 0.000000 1000.00 hydrogarnet-Si Ca3Al2(SiO4)0.8(OH)8.8 C3AS0.8H4.4 Ca(3)Al(2)Si(0.8)O(12)H(8.8) MA07 30.JUN.08 -1282982.8 -1399378.6 88.193 143.000 26.051625 150.812620 -4.660612 611.854685 1000.00 ettringite Ca6Al2(SO4)3(OH)12(H2O)26 C6AsH32 Ca(6)Al(2)S(3)O(50)H(64) MA07 30.JUN.08 -3634297.3 -4190965.6 454.111 707.000 463.432122 188.575526 0.000000 0.000000 1000.00 tricarboaluminate Ca6Al2(CO3)3(OH)12(H2O)26 C6AcH32 Ca(6)Al(2)C(3)O(47)H(64) MA07 30.JUN.08 -3481262.0 -4013384.3 444.073 650.000 488.049713 133.604207 -18.594646 0.000000 1000.00 monosulfoaluminate Ca4Al2(SO4)(OH)12(H2O)6 C4AsH12 Ca(4)Al(2)S(1)O(22)H(24) MA07 30.JUN.08 -1859106.1 -2091300.2 196.224 309.000 141.969407 279.158700 0.000000 0.000000 1000.00 monocarboaluminate Ca4Al2(CO3)(OH)12(H2O)5 C4AcH11 Ca(4)Al(2)C(1)O(20)H(22) MA07 30.JUN.08 -1753704.6 -1971797.3 157.027 262.000 147.705545 234.703633 -6.190249 0.000000 1000.00 hemicarboaluminate Ca4Al2(CO3)0.5(OH)13(H2O)5.5 C4Ac0.5H12 Ca(4)Al(2)C(0.5)O(20)H(24) MA07 30.JUN.08 -1753346.1 -1976577.4 170.411 285.000 158.699809 242.351816 -3.107075 -191.204589 1000.00 C4AH13 Ca4Al2(OH)14(H2O)6 C4AH13 Ca(4)Al(2)O(20)H(26) MA07 30.JUN.08 -1751099.4 -1984225.6 167.304 274.000 169.933078 250.239006 0.000000 -382.409178 1000.00 C2AH8 Ca2Al2(OH)10(H2O)3 C2AH8 Ca(2)Al(2)O(13)H(16) MA07 30.JUN.08 -1150286.8 -1298518.2 105.163 184.000 93.690249 170.650096 0.000000 -191.204589 1000.00 stratlingite Ca2Al2SiO2(OH)10(H2O)3 C2ASH8 Ca(2)Al(2)Si(1)O(15)H(16) MA07 30.JUN.08 -1363551.6 -1520076.5 130.497 216.000 104.684512 179.015296 -2.700765 -191.204589 1000.00 jennite Ca1.667SiO2(OH)3.333(H2O)0.430 C1.67SH2.1 Ca(1.667)Si(1)O(5.763)H(4.193) MA07 30.JUN.08 -592925.4 -650812.6 33.461 78.000 50.191205 28.680688 -7.337476 0.000000 1000.00 tobermorite Ca0.833SiO2(OH)1.667(H2O)0.5 C0.83SH1.3 Ca(0.833)Si(1)O(4.167)H(2.667) MA07 30.JUN.08 -416921.6 -457935.0 19.120 59.000 20.315488 38.240918 0.000000 0.000000 1000.00 alite Ca3SiO5 C3S Ca(3)Si(1)O(5) MA07 30.JUN.08 -665463.7 -700525.8 40.392 73.000 49.952199 8.604207 -10.157744 0.000000 1000.00 belite Ca2SiO4 b-C2S Ca(2)Si(1)O(4) MA07 30.JUN.08 -524187.4 -551625.2 30.593 52.000 36.328872 8.843212 -7.241874 0.000000 1000.00 C3A Ca3Al2O6 C3A Ca(3)Al(2)O(6) MA07 30.JUN.08 -808389.1 -851099.4 48.996 89.000 62.380497 4.541109 -12.093690 0.000000 1000.00 C4AF Ca4Al2Fe2O10 C4AF Ca(4)Al(2)Fe(2)O(10) MA07 30.JUN.08 -1144001.0 -1214149.1 77.916 130.000 89.388145 17.447419 0.000000 0.000000 1000.00 CAH10 CaAl2(OH)8(H2O)6 CAH10 Ca(1)Al(2)O(14)H(20) MA07 30.JUN.08 -1104780.1 -1271510.5 119.742 194.000 36.089866 266.013384 0.000000 764.818356 1000.00 silica-am-MA07 SiO2 Si-am Si(1)O(2) MA07 30.JUN.08 -202892.0 -215822.2 9.799 29.000 11.233270 8.126195 -2.700765 0.000000 1000.00 gypsum-MA07 CaSO4(H2O)2 gyps Ca(1)S(1)O(6)H(4) MA07 30.JUN.08 -429684.5 -483508.6 46.367 75.000 21.749522 76.003824 0.000000 0.000000 1000.00 anhydrite-MA07 CaSO4 anh Ca(1)S(1)O(4) MA07 30.JUN.08 -315989.5 -342973.2 25.574 46.000 16.730402 23.661568 0.000000 0.000000 1000.00 portlandite-MA07 Ca(OH)2 prtl Ca(1)O(2)H(2) MA07 30.JUN.08 -214388.1 -235420.7 19.837 33.000 44.694073 -5.258126 0.000000 -382.409178 1000.00 lime-MA07 CaO lime Ca(1)O(1) MA07 30.JUN.08 -144359.5 -151768.6 9.321 17.000 11.711281 0.956023 -1.560707 0.000000 1000.00 calcite-MA07 CaCO3 cc Ca(1)C(1)O MA07 30.JUN.08 -269885.3 -288479.9 22.228 37.000 25.095602 5.258126 -6.190249 0.000000 1000.00 gibbsite-MA07 Al(OH)3 gbs Al(1)O(3)H(3) MA07 30.JUN.08 -275095.6 -308078.4 16.730 32.000 8.604207 45.650096 0.000000 0.000000 1000.00 gibbsite-TU14 Al(OH)3 gbs Al(1)O(3)H(3) TU14 11.FEB.20 -276030.0 -309060.0 17.800 32.000 8.604207 45.600000 0.000000 0.000000 1000.00 fluorphlogopite KMg3(AlSi3)O10F2 phlogo-F K(1)Mg(3)Al(1)Si(3)O(10)F(2) RHF78 22.OCT.96 -1446803.1 -1527935.0 80.378 146.370 117.798572 11.735899 -15.771272 -374.952199 1000.00 cerium Ce Ce Ce(1) RH95 12.Feb.15 0.0 0.0 17.208 20.770 3.350143 4.610899 -0.258174 34.581740 999.00 cerianite CeO2 cer Ce(1)O(2)) RH95 12.Feb.15 -245076.5 -260205.5 14.890 23.850 19.189771 1.362189 -1.743308 -50.167304 1800.00 Ce2O3(s) Ce2O3 Ce2O3(s) Ce(2)O(3) RHF78 1.Nov.14 -408207.5 -429302.1 35.999 47.750 31.228489 4.855402 -4.075765 0.000000 1000.00 dysprosium Dy Dy Dy(1) RHF78 1.Nov.14 0.0 0.0 17.899 19.010 -3.786284 5.497495 -1.970421 191.128258 1657.00 Dy2O3(s) Dy2O3 Dy2O3(s) Dy(2)O(3) RHF78 1.Nov.14 -423371.2 -445298.8 35.801 45.683 9.140296 8.893403 -11.503585 480.975143 1590.00 erbium Er Er Er(1) RHF78 1.Nov.14 0.0 0.0 17.490 18.449 2.135772 3.128940 -0.776977 77.841421 1795.00 Er2O3(s) Er2O3 Er2O3(s) Er(2)O(3) RHF78 1.Nov.14 -432332.5 -453599.4 37.199 44.171 39.084608 0.016595 3.822180 -261.878585 1800.00 europium Eu Eu Eu(1) RHF78 1.Nov.14 0.0 0.0 19.309 28.970 -4.779432 7.656514 -2.118960 195.994893 1090.00 EuO(s) EuO EuO Eu(1)O(1) RHF78 1.Nov.14 -132906.8 -141501.0 15.000 20.475 11.262906 1.649450 -0.093874 0.000000 1800.00 Eu2O3(s) Eu2O3 Eu2O3 Eu(2)O(3) RHF78 1.Nov.14 -371691.7 -394698.9 35.000 44.020 35.138623 0.000000 -6.655354 0.000000 895.00 gadolinium Gd Gd Gd(1) RHF78 1.Nov.14 0.0 0.0 16.360 19.890 -1.901846 3.039467 -2.602233 175.607289 1533.00 Gd2O3(s) Gd2O3 Gd2O3 Gd(2)O(3) RHF78 1.Nov.14 -414038.7 -434899.6 36.300 43.400 28.501434 3.246893 -1.158843 -34.299713 1800.00 holmium Ho Ho Ho(1) RHF78 1.Nov.14 0.0 0.0 17.930 18.740 -7.332527 6.788035 -3.243448 266.497486 1731.00 Ho2O3(s) Ho2O3 Ho2O3 Ho(2)O(3) RHF78 1.Nov.14 -428148.4 -449498.1 37.801 44.900 17.720124 5.489006 -8.938576 280.401530 1800.00 lanthanum La La La(1) RHF78 1.Nov.14 0.0 0.0 13.599 22.470 -7.719663 7.973901 -2.517304 252.966192 1134.00 La2O3(s) La2O3 La2O3 La(2)O(3) RHF78 1.Nov.14 -407734.9 -428699.8 30.430 49.560 31.314532 2.527725 -2.689293 -55.970363 1800.00 lutetium Lu Lu Lu(1) RHF78 1.Nov.14 0.0 0.0 12.180 17.770 -1.012674 4.216093 -1.266499 130.820119 1800.00 Lu2O3(s) Lu2O3 Lu2O3 Lu(2)O(3) RHF78 1.Nov.14 -427545.2 -448900.6 26.281 42.220 35.145793 0.000000 -4.194073 -127.612333 1800.00 neodymium Nd Nd Md(1) RHF78 1.Nov.14 0.0 0.0 16.991 20.570 -3.604292 8.773871 -1.317620 155.912814 1128.00 Nd2O3(s) Nd2O3 Nd2O3 Nd(2)O(3) RHF78 1.Nov.14 -411340.3 -432100.9 37.899 45.920 27.662524 7.117352 -2.840105 0.000000 1395.00 praseodymium Pr Pr Pr(1) RHF78 1.Nov.14 0.0 0.0 17.670 20.800 0.000000 7.000717 -0.342376 83.871893 1068.00 PrO1.833(s) PrO1.833 PrO1.833 PrO(1.833) RHF78 1.Nov.14 -429400.1 -455200.8 19.099 24.600 15.110852 9.920851 0.443192 -48.894728 1100.00 Pr2O3(s) Pr2O3 Pr2O3 Pr(2)O(3) RHF78 1.Nov.14 -411334.8 -432500.0 37.899 46.530 33.090344 4.986616 -0.157029 -97.074570 1800.00 scandium Sc Sc Sc(1) RHF78 1.Nov.14 0.0 0.0 8.279 15.038 1.042562 3.732641 -1.015700 87.552754 1608.00 Sc2O3(s) Sc2O3 Sc2O3 Sc(2)O(3) RHF78 1.Nov.14 -434840.1 -456218.9 18.401 35.910 46.498566 -2.918738 1.019837 -418.905354 1800.00 samarium Sm Sm Sm(1) RHF78 1.Nov.14 0.0 0.0 16.611 19.980 40.366976 -9.942472 6.430133 -648.614552 1190.00 Sm2O3(s) Sm2O3 Sm2O3 Sm(2)O(3) RHF78 1.Nov.14 -429419.2 -435700.3 36.099 45.040 30.690727 4.910373 -4.499761 0.000000 1195.00 terbium Tb Tb Tb(1) RHF78 1.Nov.14 0.0 0.0 17.519 19.290 4.276769 4.218451 1.222490 0.000000 1560.00 Tb2O3(s) Tb2O3 Tb2O3 Tb(2)O(3) RHF78 1.Nov.14 -424606.4 -445800.7 37.500 46.480 21.185229 7.726099 -4.876434 168.740440 1800.00 thulium Tm Tm Tm(1) RHF78 1.Nov.14 0.0 0.0 17.689 18.126 9.268164 0.948112 1.940535 -91.058795 1600.00 Tm2O3(s) Tm2O3 Tm2O3 Tm(2)O(3) RHF78 1.Nov.14 -428882.9 -451400.6 33.401 43.420 31.221319 0.673781 -3.950287 0.000000 1600.00 ytterbium-lo Yb-lo Yb-lo Yb(1) RHF78 1.Nov.14 0.0 0.0 14.300 24.830 -288.629977 164.134581 -50.546200 5229.472726 553.00 ytterbium-hi Yb-hi Yb-hi Yb(1) RHF78 1.Nov.14 0.0 0.0 14.300 24.830 5.762987 1.701476 0.779518 2.982240 1033.00 Yb2O3(s) Yb2O3 Yb2O3 Yb(2)O(3) RHF78 1.Nov.14 -412725.6 -433699.8 31.800 42.760 32.538241 -0.482170 -4.762906 0.000000 1365.00 yttrium Y Y Y(1) RHF78 1.Nov.14 0.0 0.0 10.619 15.038 5.015535 2.012476 -0.226747 16.386472 1752.00 Y2O3(s) Y2O3 Y2O3 Y(2)O(3) RHF78 1.Nov.14 -434180.0 -455380.0 23.681 44.880 28.934034 2.055903 -4.416826 0.000000 1330.00 Y(OH)3(s) Y(OH)3 Y(OH)3 Y(1)O(3)H(3) Diak98a 02.Feb.18 -319909.2 -351888.1 23.712 36.229 52.740270 0.792394 -0.671360 -449.182869 1000.00 La(OH)3(s) La(OH)3 La(OH)3 La(1)O(3)H(3) Diak98b 02.Feb.18 -306931.2 -338456.0 28.157 42.770 51.272993 0.773184 -0.807522 -389.320217 1000.00 Pr(OH)3(s) Pr(OH)3 Pr(OH)3 Pr(1)O(3)H(3) Diak98a 02.Feb.18 -306142.4 -337906.3 31.477 40.967 51.251309 0.381073 -0.652563 -388.435547 1000.00 Nd(OH)3(s) Nd(OH)3 Nd(OH)3 Nd(1)O(3)H(3) Diak98b 02.Feb.18 -306644.4 -338336.5 31.040 39.430 51.501075 0.605013 -0.425047 -398.625632 1000.00 Eu(OH)3(s) Eu(OH)3 Eu(OH)3 Eu(1)O(3)H(3) Diak98a 02.Feb.18 -282170.2 -315272.5 28.652 38.437 51.186257 4.599578 -0.793798 -385.781538 1000.00 Gd(OH)3(s) Gd(OH)3 Gd(OH)3 Gd(1)O(3)H(3) Diak98a 02.Feb.18 -305019.1 -336735.2 30.265 37.930 52.275271 1.288033 -0.682981 -430.211618 1000.00 Tb(OH)3(s) Tb(OH)3 Tb(OH)3 Tb(1)O(3)H(3) Diak98a 02.Feb.18 -306190.2 -338145.3 30.681 37.356 52.291333 0.794095 -0.282341 -430.866929 1000.00 Ho(OH)3(s) Ho(OH)3 Ho(OH)3 Ho(1)O(3)H(3) Diak98a 02.Feb.18 -310086.0 -342041.1 31.080 36.382 52.568405 2.891080 -0.334840 -442.171043 1000.00 apatite-Ce Ca4Ce(SiO4)(PO4)2OH apat-Ce Ca(4)Ce(1)Si(1)P(2)O(13)H(1) Spear10 31.Aug.15 -1485408.7 -1580332.5 98.308 159.7 92.686424 28.346080 -30.353728 432.839388 1000.00 apatite-Y-F Ca4Y(SiO4)(PO4)2F apat-Y-F Ca(4)Y(1)Si(1)P(2)O(12)F(1) S&P2010 31.Aug.15 -1605899.4 -1696132.9 91.551 156.23 180.282027 -7.241874 -2.171128 -1482.074570 1000.00 apatite-Ce-F Ca4Ce(SiO4)(PO4)2F apat-Ce-F Ca(4)Ce(1)Si(1)P(2)O(12)F(1) S&P2010 31.Aug.15 -1603934.8 -1696132.9 91.551 157.66 180.282027 -7.241874 -2.171128 -1482.074570 1000.00 monazite-Y YPO4 mnz-Y Y(1)P(1)O(4) S&P2010 31.Aug.15 -447385.2 -475071.7 25.643 43.0 18.654398 27.963671 -2.208413 0.000000 1000.00 monazite-La LaPO4 mnz-La La(1)P(1)O(4) ref:Janots07 15.Jan.15 -445960.8 -474593.7 25.478 47.293 24.608 12.667304 -3.423040 623.00 monazite-Ce CePO4 mnz-Ce Ce(1)P(1)O(4) Spear10 31.Aug.15 -442500.7 -470315.5 31.802 45.16 19.801625 29.397706 -2.037882 000.000000 623.00 monazite-La_MGC LaPO4 mnz-La_MGC La(1)P(1)O(4) MGC2016 05.Jul.16 -441808.8 -470297.7 25.884 47.293 28.950765 7.197897 -6.124522 0.000000 623.00 monazite-Ce_MGC CePO4 mnz-Ce_MGC Ce(1)P(1)O(4) MGC2016 05.Jul.16 -440841.3 -469429.9 28.681 46.357 29.925908 6.666826 -5.756453 0.000000 623.00 monazite-Pr_MGC PrPO4 mnz-Pr_MGC Pr(1)P(1)O(4) MGC2016 08.Sep.16 -442154.9 -470794.1 29.446 45.715 29.756214 7.259560 -5.854446 0.000000 623.00 monazite-Nd_MGC NdPO4 mnz-Nd_MGC Nd(1)P(1)O(4) MGC2016 08.Sep.16 -439841.3 -468409.3 29.374 45.139 31.778203 5.387428 -7.411329 0.000000 623.00 monazite-Sm_MGC SmPO4 mnz-Sm_MGC Sm(1)P(1)O(4) MGC2016 08.Sep.16 -438204.8 -466601.8 29.278 44.105 31.818834 5.608987 -7.334369 0.000000 623.00 monazite-Eu_MGC EuPO4 mnz-Eu_MGC Eu(1)P(1)O(4) MGC2016 08.Sep.16 -416131.9 -445491.6 28.011 43.693 32.877629 4.228728 -6.657266 0.000000 623.00 monazite-Gd_MGC GdPO4 mnz-Gd_MGC Gd(1)P(1)O(4) MGC2016 08.Sep.16 -437022.7 -483533.8 29.780 43.303 31.845124 3.057600 -7.402486 0.000000 623.00 xenotime YPO4 xntm Y(1)P(1)O(4) S&P2010 31.Aug.15 -451827.6 -479514.1 25.643 43.0 18.654398 27.963671 -2.208413 0.000000 1000.00 xenotime-Tb_MGC TbPO4 xnt-Tb_MGC Tb(1)P(1)O(4) MGC2016 08.Sep.16 -437636.2 -465109.6 33.007 43.832 31.611075 11.376862 -2.601930 -118.577136 623.00 xenotime-Dy_MGC DyPO4 xnt-Dy_MGC Dy(1)P(1)O(4) MGC2016 08.Sep.16 -436440.7 -464311.1 33.007 43.348 44.335564 0.000000 -7.793977 -179.708413 623.00 xenotime-Er_MGC ErPO4 xnt-Er_MGC Er(1)P(1)O(4) MGC2016 08.Sep.16 -437681.6 -466849.6 27.868 42.373 56.836395 -3.050725 0.365259 -557.715579 623.00 xenotime-Yb_MGC YbPO4 xntm-Yb_MGC Yb(1)P(1)O(4) MGC2016 05.Jul.16 -430454.1 -457350.3 32.003 41.640 54.568911 -1.524826 0.020758 -515.650689 623.00 xenotime-Lu_MGC LuPO4 xntm-Lu_MGC Lu(1)P(1)O(4) MGC2016 05.Jul.16 -436595.1 -472394.5 28.011 41.190 56.630952 -4.254923 0.401230 -551.180444 623.00 xenotime-Y_MGC YPO4 xnt-Y_MGC Y(1)P(1)O(4) MGC2016 08.Sep.16 -441949.8 -469529.4 26.004 43.140 31.757248 4.624809 -8.377785 -8.034182 623.00 allanite CaCeFeAl2(SiO4)3OH aln Ca(1)Ce(1)Fe(1)Al(2)Si(3)O(13)H(1) Spear10 31.Aug.15 -1401818.5 -1506495.9 85.596 142.5 96.385516 34.641491 -12.794120 -178.252390 1000.00 dissakisite-La CaLaMgAl2(SiO4)3OH dsk-La Ca(1)La(1)Mg(1)Al(2)Si(3)O(13)H(1) ref:Janots07 15.Jan.15 -1572347.0 -1667423.5 74.068 137.800 100.838910 33.938815 -22.427820 1000.00 Ag2O Ag2O Ag2O Ag(2)O(1) ref:Bess05 16.Jun.05 -2676.0 -7399.1 29.0 30.0 11.13 15.48 0.0 623.15 altaite PbTe alt Pb(1)Te(1) ref:RG97 13.July.95 -16090.0 -16392.0 26.290 40.600 11.276400 2.686400 -.001265 900.00 antimony Sb Sb Sb(1) ref:Bess05 16.Jun.05 0.0 0.0 10.773 18.18 2.49 5.93 1.88 623.15 antimonselite Sb2Se3 anse Sb(2)Se(3) ref:Xi03 23.Feb.06 -30019.1 -30497.1 50.693 81.700 28.381931 0.005 0.0 888.00 argentite Ag2S argt Ag(2)S(1) ref:Bess05 16.Jun.05 -9450.0 -6152.5 36.0 34.8 21.64 0.0 0.0 623.15 arsenic_old As As As(1) ref:RG97 28.July.95 .0 .0 8.530 13.080 4.970000 .000000 .000000 875.00 arsenic As As As(1) ref:Bess05 16.Jun.05 0.0 0.0 8.39 12.96 5.23 2.22 0.0 623.15 arsenolite As2O3 arsenol As(2)O(3) ref:Bess05 16.Jun.05 -137640.0 -156904.8 25.67 51.12 20.98 17.73 -2.70 623.15 arsenopyrite_old FeAsS arspy Fe(1)As(1)S(1) ref:RG97 6.July.95 -26200.0 -25200.0 25.900 27.140 15.030000 9.700000 .320000 623.00 arsenopyrite FeAsS arspy Fe(1)As(1)S(1) ref:Bess05 16.Jun.05 -30000.0 -28989.3 25.9 26.42 15.03 9.7 0.34 623.15 beidellite-Ca Ca.165Al2.33Si3.67O12H2 Bdl-Ca Ca(.165)Al(2.33)Si(3.67)O(12)H(2) ref:Wo92 -1280909.0 -1370670.5 58.300 129.530 82.191000 37.150000 -18.030000 600.00 beidellite-H H.33Al2.33Si3.67O12H2 Bdl-H H(.33)Al(2.33)Si(3.67)O(12)H(2) ref:Wo92 -1260416.0 -1351116.7 58.700 130.700 81.438000 38.330000 -17.770000 600.00 beidellite-K K.33Al2.33Si3.67O12H2 Bdl-K K(.33)Al(2.33)Si(3.67)O(12)H(2) ref:Wo92 -1281773.0 -1371907.9 60.510 133.730 83.319000 38.400000 -17.920000 600.00 beidellite-Mg Mg.165Al2.33Si3.67O12H2 Bdl-Mg Mg(.165)Al(2.33)Si(3.67)O(12)H(2) ref:Wo92 -1277064.0 -1366900.6 57.700 123.190 81.945000 37.260000 -18.020000 600.00 beidellite-Na Na.33Al2.33Si3.67O12H2 Bdl-Na Na(.33)Al(2.33)Si(3.67)O(12)H(2) ref:Wo92 -1279688.0 -1369780.2 59.620 130.540 83.277000 37.780000 -18.250000 600.00 berthierite FeSb2S4 berth Fe(1)Sb(2)S(4) ref:Bess05 16.Jun.05 -61176.0 -61148.0 58.56 90.6 46.59 0.263 -3.86 623.15 calcium Ca Ca Ca(1) ref:RG97 22.Apr.95 .0 .0 9.945 26.190 3.474900 5.669000 .790980 720.00 chalcedony SiO2 Cha Si(1)O(2) ref:WH77 Walther DG,H Q-chalced; Q Cp -204340.8 -217337.5 9.902 22.690 22.203633 -0.153442 -1.708652 -171.152007 848.00 AMORPHOUS-SILICA SiO2*NH2O Amor-Sl Si(1)O(2)H(2N)O(N) ref:WH77 Walther DG,H Q-AmSi -202906.3 -214585.3 14.340 29.000 5.930000 47.200000 -22.780000 622.00 claudetite As2O3 clau As(2)O(3) ref:Bess05 16.Jun.05 -137730.0 -156571.4 27.09 47.26 23.86 10.74 -3.44 623.15 cobalt Co Co Co(1) RG97 28.July.95 .0 .0 7.180 6.620 5.810000 .000000 .000000 1000.00 covellite_orig CuS Cv Cu(1)S(1) ref:1 5.May.78 -12612.0 -12500.0 15.900 20.420 10.600000 2.640000 0.000000 1273.00 covellite CuS Cv Cu(1)S(1) ref:Sack00 18,Jul.02 -13189.0 -13043.0 16.073 20.440 10.600000 2.640000 0.000000 1273.00 jarosite-K KFe3(OH)6(SO4)2 jaro-K K(1)Fe(3)S(2)O(14)H(6) ref:Jaro25 31.Nov.20025 -800516.4 -915296.4 102.151 160.260 121.497865 124.395756 1.269139 -1064.094000 650.00 jarosite-Na NaFe3(OH)6(SO4)2 jaro-K Na(1)Fe(3)S(2)O(14)H(6) ref:Jaro25 31.Nov.20025 -772929.5 -904254.3 104.302 154.000 90.587631 169.213503 0.806445 -751.623150 650.00 jarosite-K_a KFe3(OH)6(SO4)2 jaro-K K(1)Fe(3)S(2)O(14)H(6) ref:jaro25a 31.Oct.20025 -789911.3 -915296.4 102.151 160.260 147.440249 23.599426 -47.705545 650.00 jarosite-Na_a NaFe3(OH)6(SO4)2 jaro-Na Na(1)Fe(3)S(2)O(14)H(6) ref:jaro25a 31.Oct.20025 -760807.4 -877892.0 104.302 154.000 147.320746 21.799713 -48.699809 650.00 kotulskite PdTe Kot Pd(1)Te(1) ref:RG97 27.Jul.95 -9159.6 -8995.7 21.410 23.400 11.335000 3.088000 -.000302 900.00 loellingite FeAs2 loel Fe(1)As(2) ref:Bess05 16.Jun.05 -12450.0 -10333.1 30.4 27.51 5.4 7.3 0.0 623.15 millerite NiS mill Ni(1)S(1) ref:RHF78 12.Feb.98 -20600.3 -20283.9 15.801 16.89 9.25 6.400096 .000000 600.00 merenskyite PdTe2 mrnsky Pd(1)Te(2) ref:RG97 13.Jul.95 -14463.0 -15163.0 30.240 36.160 16.870000 4.800000 -.000189 900.00 moncheite PtTe2 Mon Pt(1)Te(2) ref:RG97 27.Jul.95 -12600.0 -14000.0 28.900 45.030 16.870000 4.800000 -.000190 900.00 montmorillonite-Ca Ca.165Mg.33Al1.67Si4O12H2 Montm-Ca Ca(.165)Mg(.33)Al(1.67)Si(4)O(12)H(2) ref:Wo92 -1272340.0 -1361495.0 59.893 133.264 80.180000 39.500000 -16.650000 600.00 montmorillonite-K K.33Mg.33Al1.67Si4O12H2 Montm-K K(.33)Mg(.33)Al(1.67)Si(4)O(12)H(2) ref:Wo92 -1273300.0 -1362827.0 62.103 137.432 84.320000 40.750000 -16.530000 600.00 montmorillonite-Mg Mg.495Al1.67Si4O12H2 Montm-Mg Mg(.495)Al(1.67)Si(4)O(12)H(2) ref:Wo92 -1268590.0 -1357867.0 59.131 133.264 79.940000 39.610000 -16.630000 600.00 montmorillonite-Na Na.33Mg.33Al1.67Si4O12H2 Montm-Na Na(.33)Mg(.33)Al(1.67)Si(4)O(12)H(2) ref:Wo92 -1271210.0 -1360688.0 61.213 137.432 81.270000 40.130000 -16.870000 600.00 montroydite HgO montroy Hg(1)O(1) ref:Bess05 16.Jun.05 -13998.0 -21711.6 16.8 19.32 8.33 7.37 0.0 623.15 niccolite NiAs nicc Ni(1)As(1) ref:RG97 28.Jul.95 -16070.0 -17509.0 10.840 17.650 15.229000 1.544000 -2.054700 900.00 nontronite-Ca Ca.165Fe2Al.33Si3.67O12H2 Nontr-Ca Ca(.165)Fe(2)Al(.33)Si(3.67)O(12)H(2) ref:Wo92 -1079492.0 -1165643.0 66.350 131.100 78.190000 52.930000 -13.200000 600.00 nontronite-Mg Mg.165Fe2Al.33Si3.67O12H2 Nontr-Mg Mg(.165)Fe(2)Al(.33)Si(3.67)O(12)H(2) ref:Wo92 -1075647.0 -1162875.0 65.740 129.760 77.945000 53.040000 -13.190000 600.00 nontronite-H H.33Fe2Al.33Si3.67O12H2 Nontr-H H(.33)Fe(2)Al(.33)Si(3.67)O(12)H(2) ref:Wo92 -1058999.0 -500000.0 66.800 132.270 77.438000 54.110000 -12.940000 600.00 nontronite-K K.33Fe2Al.33Si3.67O12H2 Nontr-K K(.33)Fe(2)Al(.33)Si(3.67)O(12)H(2) ref:Wo92 -1080356.0 -1167879.0 68.570 135.270 79.319000 54.180000 -13.090000 600.00 nontronite-Na Na.33Fe2Al.33Si3.67O12H2 Nontr-Na Na(.33)Fe(2)Al(.33)Si(3.67)O(12)H(2) ref:Wo92 -1078271.0 -1165747.0 67.660 132.110 79.277000 53.560000 -13.420000 600.00 orpiment As2S3 orp As(2)S(3) ref:Bess05 16.Jun.05 -20550.0 -20693.1 39.10 70.5 22.73 13.82 0.605 623.15 pentlandite Fe4.5Ni4.5S8 Pent Fe(4.5)Ni(4.5)S(8) ref:RG97 3.Aug.95 -196226.0 -197473.0 118.030 157.240 86.539390 33.373000 -.000244 900.00 pentlandite1 Fe4.5Ni4.5S8 pent1 Fe(4.5)Ni(4.5)S(8) ref:RG97 3.Aug.95 -196226.0 -200041.0 109.410 157.240 86.539390 33.373000 -.000244 900.00 pentlandite-Co Co9S8 Pec Co(9)S(8) ref:RG97 27.jul.95 -199278.0 -203301.0 112.410 157.380 86.539000 33.373000 -.000244 900.00 pentlandite-FE Fe9S8 Pef Fe(9)S(8) ref:RG97 27.July.9 -218840.0 -222180.0 108.000 151.820 86.539000 33.373000 -.000244 900.00 pentlandite-Fe2 Fe9S8 Pent-Fe2 Fe(9)S(8) ref:RG97 27.Jul.95 -229063.0 -222180.0 142.290 151.820 86.539000 33.373000 -.000244 900.00 pentlandite-Fe3 Fe9S8 Pent-Fe3 Fe(9)S(8) ref:RG97 28.Jul.95 -218840.0 -211957.0 124.700 151.820 86.539000 33.373000 -.000244 900.00 pentlandite-Ni Ni9S8 Pent-Ni Ni(9)S(8) ref:RG97 27.July.95 -172790.0 -177900.0 107.820 156.974 86.539000 33.373000 -.000244 900.00 PtTe PtTe PtTe Pt(1)Te(1) ref:RG97 27.Jul.95 -9300.0 -10000.0 19.400 32.270 11.335000 3.088000 -.000302 900.00 realgar AsS realg As(1)S(1) ref:Bess05 16.Jun.05 -7930.0 -8833.4 12.96 29.8 12.94 -0.0133 1.396 623.15 vysotskite PdS vys Pd(1)S(1) ref:RG97 13.Jul.95 -15938.0 -16892.0 13.490 20.980 9.965324 4.107939 -.729651 900.00 senarmontite Sb2O3 senar Sb(2)O(3) ref:Bess05 16.Jun.05 -151400.0 -171578.9 27.37 52.21 22.53 12.03 -3.179 623.15 sepiolite Mg4Si6O15(OH)2(H2O)2*4H2O Sep Mg(4)Si(6)O(23)H(14) ref:ST88 Stoessell GCA 88+Stefansson H4SiO4 -2211851.0 -2418657.8 146.600 285.600 157.920000 104.300000 -18.680000 800.00 sperrylite PtAs2 Spe Pt(1)As(2) ref:RG97 25.Jul.95 -42200.0 -42200.0 27.000 29.230 .000000 .000000 .000000 900.00 stibnite Sb2S3 stb Sb(2)S3 ref:Bess05 16.Jun.05 -35846.0 -32886.3 43.50 73.414 28.75 3.927 -1.264 623.15 valentite Sb2O3 valent Sb(2)O(3) ref:Bess05 16.Jun.05 -149600.0 -169164.8 29.43 50.01 24.840 10.2 -3.197 623.15 mascagnite (NH4)2SO4 mascagnite N(2)S(1))O(4)H(8) RH95 15.FEB.10 -215941.7 -282672.1 52.701 74.680 24.942639 66.634799 0.000000 0.000000 600.00 nitrate-Mg Mg(NO3)2 Mg-nitrate Mg(1)N(2)O(6) RH95 15.FEB.10 -140822.2 -188957.9 39.197 62.930 13.961998 65.229446 0.452892 0.000000 600.00 nitrate-Ca Ca(NO3)2 Ca-nitrate Ca(1)N(2)O(6) RH95 15.FEB.10 -177485.7 -224283.0 46.200 66.090 18.678298 41.443595 -6.639579 208.460803 800.00 nitrate-Sr Sr(NO3)2 Sr-nitrate Sr(1)N(2)O(6) RH95 15.FEB.10 -186185.5 -233795.4 46.511 70.930 320.004780 -90.583174 61.560707 -5636.233270 900.00 nitrobarite Ba(NO3)2 nitrobarite Ba(1)N(2)O(6) RH95 15.FEB.10 -190392.0 -237117.6 51.099 80.580 29.995220 35.779159 -3.991396 0.000000 800.00 niter KNO3 niter K(1)N(1)O(3) RH95 15.FEB.10 -94311.7 -118188.3 31.812 48.040 129.060548 -45.752487 13.878759 -1866.000404 700.00 niter-Na NaNO3 soda-niter Na(1)N(1)O(3) RH95 15.FEB.10 -94311.7 -118188.3 31.812 48.040 129.060548 -45.752487 13.878759 -1866.000404 700.00 niter-NH4 NH4NO3 ammonia-niter N(2)O(3)H(4) RH95 15.FEB.10 -43929.3 -87380.5 36.114 46.490 3595.531596 -2136.495111 490.546900 -60038.50920 500.00 dawsonite_CpERR NaAlCO3(OH)2 dawsonite Na(1)Al(1)C(1)O(5)H(2) RH95 15.FEB.10 -426864.2 -469407.3 31.549 59.300 8.224187 0.079995 0.001784 0.000000 500.00 dawsonite NaAlCO3(OH)2 dawsonite Na(1)Al(1)C(1)O(5)H(2) RH95 11.FEB.20 -426864.2 -469407.3 31.549 59.300 8.224187 0.079995 1.784000 0.000000 500.00 trevorite NiFe2O4 trevorite Ni(1)Fe(2)O(4) RH95 15.FEB.10 -230664.4 -255855.6 33.676 43.650 22.846558 40.750478 0.095411 0.000000 1000.00 bastnaesite-Ce Ce0.5La0.25Nd0.2Pr0.05CO3F bast-Ce Ce(.5)La(.25)Nd(.2)Pr(.05)C(1)O(3)F(1) Gysi15 30.Jun.15 -408628.1 -432218.0 36.066 42.91 32.098470 0.000000 -4.856597 0.000000 528.00 parisite-Ce CaCe.95La.6Nd.35Pr.1(CO3)3F2 paris-Ce CaCe(.95)La(.6)Nd(.35)Pr(.1)C(3)O(9)F(2) Gysi15 30.Jun.15 -1092614.7 -1158699.8 93.595 122.710 95.315488 0.000000 -10.043021 -250.478011 643.00 dravite_orig NaMg3Al6Si6B3O27(OH4) drv Na(1)Mg(3)Al(6)Si(6)B(3)O(31)H(4) Ogor12 21.Nov.18 -3440965.6 -3672323.1 153.681 329.200 277.007648 19.120459 -86.496176 0.000000 973 schorl_orig NaFe3Al6Si6B3O27(OH4) scl Na(1)Fe(3)Al(6)Si(6)B(3)O(31)H(4) Ogor12 21.Nov.18 -3229684.5 -3452676.9 177.820 330.700 246.199809 83.986616 -70.124283 0.000000 973 uvite_orig CaMg3(Al5Mg)Si6B3O27(OH4) uvt Ca(1)Mg(4)Al(5)Si(6)B(3)O(31)H(4) Ogor12 21.Nov.18 -3488049.7 -3719168.3 154.159 334.200 281.142447 19.407266 -87.786807 0.000000 973 foitite-Mg_orig (Mg2Al)Al6Si6B3O27(OH4) ftt-Mg Mg(2)Al(7)Si(6)B(3)O(31)H(4) Ogor12 21.Nov.18 -3427581.3 -3656787.8 147.945 332.000 271.128107 18.714149 -84.655832 0.000000 973 elbaite_orig Na(Li1.5Al1.5)Al6Si6B3O27(OH)4 elb Na(1)Li(1.5)Al(7.5)Si(6)B(3)O(31)H(4) Ogor12 21.Nov.18 -3429732.3 -3661328.9 150.335 325.000 222.968451 88.790631 -58.532505 0.000000 973 liddicoatite_orig Ca(Li2Al)Al6Si6B3O27(OH)4 ldc Ca(1)Li(2)Al(7)Si(6)B(3)O(31)H(4) Ogor12 21.Nov.18 -3467495.2 -3698613.8 149.618 322.200 224.641491 89.459847 -58.962715 0.000000 973 dravite NaMg3Al6Si6B3O27(OH4) drv Na(1)Mg(3)Al(6)Si(6)B(3)O(31)H(4) Ogor12 21.Nov.18 -3440723.4 -3672081.0 153.681 329.200 277.007648 19.120459 -86.496176 0.000000 973 schorl NaFe3Al6Si6B3O27(OH4) scl Na(1)Fe(3)Al(6)Si(6)B(3)O(31)H(4) Ogor12 21.Nov.18 -3229281.0 -3452273.4 177.820 330.700 246.199809 83.986616 -70.124283 0.000000 973 uvite CaMg3(Al5Mg)Si6B3O27(OH4) uvt Ca(1)Mg(4)Al(5)Si(6)B(3)O(31)H(4) Ogor12 21.Nov.18 -3487722.7 -3718841.3 154.159 334.200 281.142447 19.407266 -87.786807 0.000000 973 foitite-Mg (Mg2Al)Al6Si6B3O27(OH4) ftt-Mg Mg(2)Al(7)Si(6)B(3)O(31)H(4) Ogor12 21.Nov.18 -3427306.8 -3656513.3 147.945 332.000 271.128107 18.714149 -84.655832 0.000000 973 elbaite Na(Li1.5Al1.5)Al6Si6B3O27(OH)4 elb Na(1)Li(1.5)Al(7.5)Si(6)B(3)O(31)H(4) Ogor12 21.Nov.18 -3429459.7 -3661056.2 150.335 325.000 222.968451 88.790631 -58.532505 0.000000 973 liddicoatite Ca(Li2Al)Al6Si6B3O27(OH)4 ldc Ca(1)Li(2)Al(7)Si(6)B(3)O(31)H(4) Ogor12 21.Nov.18 -3467127.6 -3698246.1 149.618 322.200 224.641491 89.459847 -58.962715 0.000000 973 akaganeite FeO2H akg Fe(1)O(2)H(1) akg2011 31.JAN.19 -114674.6 -130186.4 19.097 20.820 51.047321 3.013396 0.971723 -536.975861 1000.00 borax Na2(B4O5(OH)4)*8H2O brx Na(2)B(4)O(17)H(20) LSR 28.JUL.21 -1318360.4 -1503009.1 139.966 222.700 -2.209371 0.000119 0.000000 0.000000 313.15 tincalconite Na2(B4O5(OH)4)*2.667H2O tcc Na(2)B(4)O(11.667)H(9.334) LSR 28.JUL.21 -1014455.1 -1126577.4 86.142 227.930 -0.777248 0.000072 0.000000 0.000000 313.15 kernite Na2B4O6(OH)2*3H2O knt Na(2)B(4)O(11)H(8) LSR 28.JUL.21 -976649.1 -1094691.7 80.493 149.540 2.822661 0.055208 0.000000 0.000000 315.15 ALABANDITE MnS Alb Mn(1)S(1) ref:1 5.May.78 -52178.0 -51000.0 19.200 21.460 11.400000 1.800000 0.000000 1803.00 ALUNITE KAl3(OH)6(SO4)2 Alu K(1)Al(3)S(2)O(14)H(6) ref:1 5.May.78 -1113600.0 -1235600.0 78.400 293.600 153.450000 0.000000 -54.950000 650.00 AMORPH_SiO2Duplic SiO2*NH2O Amor-Sl Si(1)O(2)H(2N)O(N) ref:1 5.May.78 -202892.0 -214568.0 14.340 29.000 5.930000 47.200000 -22.780000 622.00 ANGLESITE PbSO4 Ang Pb(1)S(1)O(4) ref:1 5.May.78 -194353.0 -219870.0 35.510 47.950 10.960000 31.000000 4.200000 1100.00 ARTINITE Mg2(OH)2(CO3)*3H2O Art Mg(2)C(1))O(8)H(8) ref:1 5.May.78 -613915.0 -698043.0 55.670 96.900 70.870000 27.660000 -7.430000 1000.00 AZURITE Cu3(OH)2(CO3)2 Azr Cu(3)C(2)O(8)H(2) ref:1 5.May.78 -334417.0 -390100.0 66.970 91.010 36.880000 77.440000 -0.920000 780.00 BARITE BaSO4 Brt Ba(1)S(1)O(4) ref:1 5.May.78 -325563.0 -352100.0 31.600 52.100 33.800000 0.000000 -8.430000 1422.00 BERNDTITE SnS2 Brn Sn(1)S(2) ref:12 5.May.78 -34750.0 -36700.0 20.900 40.960 15.510000 4.200000 0.000000 1000.00 BOEHMITE AlO(OH) Bhm Al(1)O(2)H(1) ref:1 5.May.78 -217250.0 -235078.0 11.580 19.535 14.435000 4.200000 0.000000 500.00 CASSITERITE SnO2 Cst Sn(1)O(2) ref:12 5.May.78 -124260.0 -138800.0 12.500 21.550 17.246000 2.802600 -4.900100 1500.00 CELESTITE SrSO4 Cls Sr(1)S(1)O(4) ref:1 5.May.78 -320435.0 -347300.0 28.000 46.250 21.800000 13.300000 0.000000 1500.00 CERUSSITE PbCO3 Cer Pb(1)C(1)O(3) ref:1 5.May.78 -150370.0 -168000.0 31.300 40.590 12.390000 28.600000 0.000000 800.00 CHABAZITE Ca(Al2Si4)O12*6H2O Cbz Ca(1)Al(2)Si(4)O(18)H(12) ref:1 5.May.78 999999.0 999999.0 152.900 247.760 146.000000 44.470000 -16.430000 1000.00 CHALCEDONY SiO2 Cha Si(1)O(2) ref:1 5.May.78 -204276.0 -217282.0 9.880 22.688 11.220000 8.200000 -2.700000 848.00 CHLORARGYRITE AgCl Crg Ag(1)Cl(1) ref:7,15 5.May.78 -26247.0 -30370.0 23.000 25.727 14.330000 1.821000 -2.430000 728.00 CINNABAR HgS Cin Hg(1)S(1) ref:1 5.May.78 -10940.0 -12750.0 19.700 28.416 10.460000 3.720000 0.000000 618.00 COPPER Cu Cu Cu(1) ref:1 5.May.78 0.0 0.0 7.923 7.113 5.410000 1.500000 0.000000 1357.00 COVELLITE CuS Cv Cu(1)S(1) ref:1 5.May.78 -12612.0 -12500.0 15.900 20.420 10.600000 2.640000 0.000000 1273.00 CRISTOBALITE,ALPHA SiO2 A-Crs Si(1)O(2) ref:1 5.May.78 -203895.0 -216755.0 10.372 25.740 13.980000 3.340000 -3.810000 1000.00 CRISTOBALITE,BETA SiO2 B-Crs Si(1)O(2) ref:1 5.May.78 -203290.0 -215675.0 11.963 27.380 17.390000 0.310000 -9.890000 2000.00 DOLOMITE-DIS CaMg(CO3)2 Dis-Dol Ca(1)Mg(1)C(2)O(6) ref:1,19 15.Mar.90 -515653.0 -553704.0 39.840 64.390 44.711000 17.779000 -10.948000 1000.00 FE-BRUCITE Fe(OH)2 Fe-Brc Fe(1)O(2)H(2) ref:22 8.March.17 -117730.0 -137335.0 21.030 26.430 26.060000 4.3480000 -5.380000 700.00 FERROUS-OXIDE FeO Frs-Ox Fe(1)O(1) ref:1 5.May.78 -60097.0 -65020.0 14.520 12.000 12.122000 2.072000 -0.750000 1600.00 FERROPARGASITE Na(Ca2Fe4Al)(Al2Si6)O22(OH)2 Fe-Prg Na(1)Ca(2)Fe(4)Al(3)Si(6)O(24)H(2) ref:1 5.May.78 -2526187.0 -2686900.0 185.500 279.890 213.570000 42.990000 -47.290000 1000.00 FLUORITE CaF2 Fl Ca(1)F(2) ref:1 5.May.78 -280493.0 -293000.0 16.390 24.542 14.300000 7.280000 0.470000 1424.00 GALENA PbS Gn Pb(1)S(1) ref:1 5.May.78 -23115.0 -23500.0 21.800 31.490 11.170000 2.200000 0.000000 1388.00 GIBBSITE Al(OH)3 Gbs Al(1)O(3)H(3) ref:1 5.May.78 -276168.0 -309065.0 16.750 31.956 8.650000 45.600000 0.000000 425.00 GOLD Au Au Au(1) ref:1 5.May.78 0.0 0.0 11.330 10.215 5.660000 1.240000 0.000000 1336.00 GRAPHITE C Gr C(1) ref:1 5.May.78 0.0 0.0 1.372 5.298 4.030000 1.140000 -2.040000 2500.00 GREENALITE Fe3Si2O5(OH)4 Grn Fe(3)Si(2)O(9)H(4) ref:1,21 8.March.17 -716530.0 -787807.0 72.600 115.000 81.650000 32.600000 -15.390000 1000.00 HUNTITE CaMg3(CO3)4 Hun Ca(1)Mg(3)C(4)O(12) ref:1 5.May.78 -1004710.0 -1082600.0 71.590 122.900 84.170000 42.860000 -20.440000 1000.00 HYDROMAGNESITE Mg5(OH)2(CO3)4*4H20 Hydro-Mgs Mg(5)C(4)O(18)H(10) ref:1,7 5.May.78 -1401687.0 -1557090.0 120.380 208.800 141.460000 65.280000 -21.670000 1000.00 LITHARGE PbO LITHARGE Pb(1)O(1) ref:G9A 11.APR.95 -45220. -52540. 15.85 23.91 12.193 2.455 -1.7656 2000. MALACHITE Cu2(OH)2(CO3) Mal Cu(2)C(1)O(5)H(2) ref:1 5.May.78 -214204.0 -251900.0 44.500 54.860 27.760000 43.780000 -1.340000 780.00 MANGANOSITE MnO Mng Mn(1)O(1) ref:1,6 5.May.78 -86735.0 -92070.0 14.270 13.221 11.110000 1.940000 -0.880000 1800.00 METACINNABAR HgS Met-Cin Hg(1)S(1) ref:1 5.May.78 -10437.0 -11800.0 21.200 30.169 10.520000 3.630000 0.000000 1000.00 MINNESOTAITE Fe3Si4O10(OH)2 Mnn Fe(3)Si(4)O(12)H(2) ref:1,21 8.March.17 -1070057.0 -1153381.0 83.500 147.860 88.310000 42.610000 -11.150000 800.00 MOLYBDENITE MoS2 Mod Mo(1)S(2) ref:G17 5.Aug.98 -62848.0 -64961.8 14.960 32.020 17.135700 1.780000 -2.20140 1200.00 PALLADIUM Pd Pd Pd ref:G12 14.APR.92 0.0 0.0 9.040 8.861 5.730000 1.418000 -0.085000 1800.00 PLATINUM Pt Pt Pt ref:G12 16.AUG.15 0.0 0.0 9.950 9.090 5.830000 1.255000 -0.019000 2000.00 POTASSIUM-OXIDE K2O K-Ox K(2)O(1) ref:1 5.May.78 -77056.0 -86800.0 22.500 40.380 18.510000 8.650000 -0.880000 1100.00 Pd(OH)2(s) Pd(OH)2(s) FakeAbbrev Pd(1)O(2)H(2)+(0) ref:G12 9.APR.92 -72000.0 -92100.0 21.700 28.380 17.750000 10.080000 -0.273000 1000.00 Pd4S(s) Pd4S Pd4S Pd(4)S(1)+(0)(s) ref:G12 16.AUG.15 -16300.0 -16500.0 43.180 44.030 24.000000 11.660000 0.000000 1000.00 PdO(s) PdO(s) PdO Pd(1)O(1)+(0)(s) ref:G12 9.APR.92 -14330.0 -20400.0 13.200 14.680 10.753000 1.844000 -0.273000 1143.00 PdS(s) Vysotskite PdS(s) Pd(1)S(1)+(0)(s) ref:G12 30.MAR.95 -16000.0 -16900.0 13.500 20.650 9.970000 4.110000 -0.730000 1245.00 PtS(s) Cooperite PtS(s) Pt(1)S(1)(s) ref:G12 9.apr.92 -18600.0 -19900.0 13.160 22.150 9.970000 4.110000 -0.730000 1500.00 COOPERITE PtS Coop Pt(1)S(1) ref:G12-RG97 13.July.95 -18600.0 -19900.0 13.160 22.150 9.970000 4.110000 -0.730000 1500.00 PtS2(s) PtS2 PtS2 Pt(1)S(2)(s) ref:G12 16.AUG.15 -24200.0 -26400.0 17.850 32.750 16.390000 3.770000 -1.570000 1500.00 RHODOCHROSITE MnCO3 Rds Mn(1)C(1)O(3) ref:1 5.May.78 -195045.0 -212521.0 23.900 31.075 21.990000 9.300000 -4.690000 700.00 ROMARCHITE SnO Sn-Ox Sn(1)O(1) ref:12 5.May.78 -61459.0 -68340.0 13.660 20.895 9.550000 3.500000 0.000000 1237.00 SILVER Ag Ag Ag(1) ref:1 5.May.78 0.0 0.0 10.170 10.272 5.090000 2.040000 0.360000 1234.00 SMITHSONITE ZnCO3 Smt Zn(1)C(1)O(3) ref:1 5.May.78 -174850.0 -194260.0 19.700 28.275 9.300000 33.000000 0.000000 780.00 SODIUM-OXIDE Na2O Na-Ox Na(2)O(1) ref:1 5.May.78 -89883.0 -99140.0 17.935 25.000 18.250000 4.890000 -2.890000 1000.00 SPHALERITE ZnS Sp Zn(1)S(1) ref:1 5.May.78 -47947.0 -49000.0 14.019 23.830 11.770000 1.260000 -1.160000 1300.00 STRONTIANITE SrCO3 Str Sr(1)C(1)O(3) ref:1 5.May.78 -275470.0 -294600.0 23.200 39.010 23.520000 6.320000 -5.080000 1197.00 URANINITE UO2 UO2 U(1)O(2) ref: G11 8.SEP.94 -246610. -259320. 18.40 24.638 15.0033 7.586 -1.83867 600.0 PdS2 PdS2 PdS2(s) Pd(1)S(2)(s) ref:G12 30.MAR.95 -17700.0 -18700.0 21.000 34.300 16.390000 3.770000 -1.570000 1245.00 WURTZITE ZnS Wur Zn(1)S(1) ref:1 5.May.78 -44810.0 -45850.0 14.064 23.846 11.820000 1.160000 -1.040000 1300.00 ZINCITE ZnO Znc Zn(1)O(1) ref:G9A 5.May.78 -76596.0 -83762.0 10.430 14.338 11.710000 1.220000 -2.180000 2000.00 ************************************************************************ minerals that undergo one phase transition ************************************************************************ COESITE SiO2 Cos Si(1)O(2) ref:1 5.May.78 -203541.0 -216614.0 9.650 20.641 11.000000 8.200000 -2.700000 848.00 999999.0 999999.000 999999.000 14.190000 1.940000 0.000000 2000.00 CRISTOBALITE SiO2 Crs Si(1)O(2) ref:1 5.May.78 -203895.0 -216755.0 10.372 25.740 13.980000 3.340000 -3.810000 543.00 321.0 999999.000 999999.000 17.390000 0.310000 -9.890000 2000.00 NESQUEHONITE MgCO3*3H2O Nsh Mg(1)C(1)O(6)H(6) ref:1 5.May.78 -412035.0 -472576.0 46.760 74.790 -1574.804000 3899.173000 -417.325000 306.50 184.0 999999.000 999999.000 25.246000 91.289000 -4.222000 340.00 QUARTZ SiO2 Qtz Si(1)O(2) ref:1 5.May.78 -204646.0 -217650.0 9.880 22.688 11.220000 8.200000 -2.700000 848.00 290.0 0.372 38.500 14.410000 1.940000 0.000000 2000.00 QUICKSILVER Hg Hg Hg(1) ref:1 5.May.78 0.0 0.0 18.170 14.822 6.440000 0.000000 0.190000 629.00 14140.0 999999.000 999999.000 4.970000 0.000000 0.000000 3000.00 SELENIUM Se Se Se(1) ref:G17 30.Jul.98 0.0 0.0 10.103 16.42 6.081410 1.241400 -0.414259 494.00 1472.0 999999.000 999999.000 4.512400 3.197900 6.157600 957.00 TIN Sn Sn Sn(1) ref:12 Aug.85 0.0 0.0 12.240 16.289 4.420000 6.300000 0.000000 505.06 1680.0 999999.000 999999.000 7.300000 0.000000 0.000000 3000.00 ************************************************************************ minerals that undergo two phase transitions ************************************************************************ ACANTHITE Ag2S Acn Ag(2)S(1) ref:1 5.May.78 -9446.0 -7550.0 34.300 34.200 15.630000 8.600000 0.000000 450.00 950.0 999999.000 999999.000 1.819000 53.000000 0.000000 620.00 600.0 999999.000 999999.000 21.600000 0.000000 0.000000 1000.00 BORNITE_original Cu5FeS4 Bn Cu(5)Fe(1)S(4) ref:1,16 5.May.78 -86704.0 -79922.0 99.290 98.600 49.760000 35.080000 -1.350000 485.00 1430.0 999999.000 999999.000 -34.310000 247.000000 0.000000 540.00 0.0 999999.000 999999.000 80.330000 -2.040000 0.000000 1200.00 bornite Cu5FeS4 bn Cu(5)Fe(1)S(4) ref:RSH94(MR1) 18.Jul.02 -94324.0 -88815.0 95.244 98.720 49.760000 35.080000 -1.350000 485.00 1430.0 999999.000 999999.000 -34.310000 247.000000 0.000000 540.00 0.0 999999.000 999999.000 80.330000 -2.040000 0.000000 1200.00 BUNSENITE NiO Bsn Ni(1)O(1) ref:1 5.May.78 -50573.0 -57300.0 9.080 10.970 -4.990000 37.580000 3.890000 525.00 0.0 999999.000 999999.000 13.880000 0.000000 0.000000 565.00 0.0 999999.000 999999.000 11.180000 2.020000 0.000000 2000.00 CHALCOCITE_orig Cu2S Cc Cu(2)S(1) ref:1 5.May.78 -20626.0 -19000.0 28.900 27.480 12.630000 18.820000 0.000000 376.00 920.0 999999.000 999999.000 26.780000 -7.350000 0.000000 717.00 287.0 999999.000 999999.000 20.320000 0.000000 0.000000 1400.00 chalcocite Cu2S cc Cu(2)S(1) ref:RSH94(MR1) 18.Jul.02 -21318.0 -20043.0 27.777 27.490 12.630000 18.820000 0.000000 376.00 920.0 999999.000 999999.000 26.780000 -7.350000 0.000000 717.00 287.0 999999.000 999999.000 20.320000 0.000000 0.000000 1400.00 CHALCOPYRITE_orig CuFeS2 Ccp Cu(1)Fe(1)S(2) ref:1,16 5.May.78 -44900.0 -44453.0 31.150 42.830 20.790000 12.800000 -1.340000 830.00 2405.0 999999.000 999999.000 -141.400000 210.000000 0.000000 930.00 0.0 999999.000 999999.000 41.220000 0.000000 0.000000 1200.00 chalcopyrite CuFeS2 cp Cu(1)Fe(1)S(2) ref:1,16 5.May.78 -44900.0 -44453.0 31.150 42.830 20.790000 12.800000 -1.340000 830.00 2405.0 999999.000 999999.000 -141.400000 210.000000 0.000000 930.00 0.0 999999.000 999999.000 41.220000 0.000000 0.000000 1200.00 chalcopyrite_New CuFeS2 Cp_too_stable? Cu(1)Fe(1)S(2) ref:RSH94(MR1) 18.Jul.02 -46616.0 -46589.0 29.852 43.920 20.790000 12.800000 -1.340000 830.00 2405.0 999999.000 999999.000 -141.400000 210.000000 0.000000 930.00 0.0 999999.000 999999.000 41.220000 0.000000 0.000000 1200.00 PYRRHOTITE FeS Po Fe(1)S(1) ref:1 5.May.78 -24084.0 -24000.0 14.410 18.200 5.190000 26.400000 0.000000 411.00 570.0 999999.000 999999.000 17.400000 0.000000 0.000000 598.00 120.0 999999.000 999999.000 12.200000 2.380000 0.000000 1468.00 SULFUR S Sul S(1) ref:G13A 12.JUN.98 0.0 0.0 7.6 15.61 3.58 6.24 0.0 368.6 85.0 999999.000 999999.000 6.20 0.0 0.0 392. 335.0 999999.000 999999.000 8.73 0.0 0.0 717.8 ************************************************************************ minerals that undergo three phase transitions ************************************************************************ IRON Fe Fe Fe(1) ref:7,8 5.May.78 0.0 0.0 6.520 7.092 3.040000 7.580000 0.600000 1033.00 326.0 999999.000 999999.000 11.130000 0.000000 0.000000 1183.00 215.0 999999.000 999999.000 5.800000 1.980000 0.000000 1673.00 165.0 999999.000 999999.000 6.740000 1.600000 0.000000 1812.00 ************************************************************************ gases ************************************************************************ H2O,gas H2O H2O H(2)O(1) HP2023 03.May.23 -54626.1 -57794.0 45.124 0.000 9.584130 2.068834 1.165153 -60.038241 1000.00 CO2,gas CO2 CO2 C(1)O(2) HP2023 03.May.23 -94252.1 -94051.9 51.076 0.000 20.984704 -0.631931 1.688336 -238.742829 1000.00 CO,gas CO CO C(1)O(1) HP2023 03.May.23 -32784.7 -26417.3 47.244 0.000 10.922562 -0.023184 1.583891 -99.115678 1000.00 CH4,gas CH4 CH4 C(1)H(4) HP2023 03.May.23 -12119.4 -17880.0 44.517 0.000 35.874761 0.493069 8.192399 -633.460801 1000.00 O2,gas O2 O2 O(2) HP2023 03.May.23 -3.6 0.0 49.044 0.000 11.543977 -0.165153 1.193117 -100.549713 1000.00 H2,gas H2 H2 H(2) HP2023 03.May.23 -1.4 0.0 31.238 0.000 5.568834 1.105880 0.000000 18.236138 1000.00 S2,gas S2 S2 S(2) HP2023 03.May.23 18829.1 30722.3 55.210 0.000 8.867113 0.573136 -0.384799 -15.535373 1000.00 H2S,gas H2S H2S H(2)S(1) HP2023 03.May.23 -7920.0 -4853.0 49.180 0.000 11.328872 2.447419 1.472036 -95.076481 1000.00 HCl,gas HCl HCl,gas H(1)Cl(1) RH95 15.Feb.23 -22776.6 -22062.6 44.670 0.00 7.524757 0.862558 0.732371 -28.231181 1800.00 HF,gas HF HF,gas H(1)F(1) RH95 15.Feb.23 -65823.7 -65320.3 41.539 0.0 4.766692 1.323571 -0.282217 36.732227 1800.00 HBr,gas HBr HBr,gas Br(1)H(1) JA85 19.Apr.23 -12789.9 -8710.1 47.490 0.0 8.670579 0.613467 1.059960 -52.776579 1800.00 NaCl,gas NaCl NaCl,gas Cl(1)Na(1) JA85 19.Apr.23 -48120.0 -43359.9 54.922 0.0 9.073386 0.138168 -0.309664 -3.699370 1800.00 KCl,gas KCl KCl,gas Cl(1)K(1) JA85 19.Apr.23 -55790.6 -51310.0 57.143 0.0 8.992145 0.170219 -0.213100 -1.395871 1800.00 FeCl2,gas FeCl2 FeCl2,gas Cl(2)Fe(1) JA85 19.Apr.23 -37183.3 -33700.0 71.530 0.0 12.743725 1.144054 -1.284858 36.483443 1800.00 ZnCl2,gas ZnCl2 ZnCl2,gas Zn(1)Cl(2) KKH91 19.Apr.23 -64765.0 -63881.9 66.229 0.0 14.752623 -0.000570 -1.026311 -0.087456 1800.00 Cd,gas Cd Cd,gas Cd(1) B672 19.Apr.23 18474.9 26729.9 40.066 0.0 4.967973 0.000000 0.000000 0.000000 1800.00 AlF3,gas AlF3 AlF3,gas Al(1)F(3) JA85 19.Apr.23 -285060.9 -289034.9 66.131 0.0 25.399731 -1.097099 -0.730981 -162.315976 1800.00 CuCl,gas CuCl CuCl,gas Cl(1)Cu(1) JA85 19.Apr.23 15178.3 21770.1 56.694 0.0 9.147986 0.068977 -0.360080 -5.826964 1800.00 BiCl3,gas BiCl3 BiCl3,gas Bi(1)Cl(3) B674 19.Apr.23 -60985.9 -63400.1 85.400 0.0 19.395441 0.207554 -0.826587 8.508749 800.00 PbCl2,gas PbCl2 PbCl2,gas Cl(2)Pb(1) JA85 19.Apr.23 -43690.7 -41599.9 75.814 0.0 14.070052 -0.033518 -0.543202 -4.504802 1800.00 H2MoO4,gas O2Mo(OH)2 H2MoO4,gas H(2)Mo(1)O(4) JA85 19.Apr.23 -188153.4 -203400.1 84.995 0.0 46.409727 -0.942546 0.214002 -371.125261 1800.00 H2WO4,gas O2W(OH)2 H2WO4,gas H(2)O(4)W(1) JA85 19.Apr.23 -200706.5 -216500.0 84.130 0.0 48.489199 -1.310544 0.482532 -416.673235 1800.00 AsCl3,gas AsCl3 AsCl3,gas As(1)Cl(3) B674 19.Apr.23 -59417.1 -62500.0 78.130 0.0 21.175011 -0.397364 -1.087313 -31.312982 1000.00 SbCl3,gas SbCl3 SbCl3,gas Sb(1)Cl(3) KKH91 19.Apr.23 -71909.1 -74833.9 81.046 0.0 19.697899 0.165273 -1.235856 -0.224843 1800.00 SbCl3,gasB674 SbCl3 SbCl3,gas Sb(1)Cl(3) B674 26.Apr.23 -72080.0 -75000.0 81.020 0.0 20.428270 -0.142165 -1.071581 -3.484106 1000.00 SiF4,gas SiF4 SiF4,gas F(4)Si(1) JA85 19.Apr.23 -375887.0 -385979.9 67.581 0.0 35.746057 -1.935512 -0.500672 -294.384723 1800.00 MgCl2,gas MgCl2 MgCl2,gas Cl(2)Mg(1) JA85 19.Apr.23 -95316.2 -93800.0 66.211 0.0 15.615747 -0.147033 -0.669734 -20.319270 1800.00 CaCl2,gas CaCl2 CaCl2,gas Ca(1)Cl(2) JA85 19.Apr.23 -114524.1 -112700.0 69.375 0.0 15.108672 -0.042884 -0.518528 -5.787323 1800.00 TiF4,gas TiF4 TiF4,gas F(4)Ti(1) JA85 19.Apr.23 -362148.4 -370800.0 75.270 0.0 30.916484 -1.031431 -1.573145 -146.945583 1800.00 CrCl4,gas CrCl4 CrCl4,gas Cr(1)Cl(4) B674 19.Apr.23 -94498.1 -102000.0 87.068 0.0 27.572835 -0.440782 -1.651804 -45.344869 1300.00 CoCl2,gas CoCl2 CoCl2,gas Cl(2)Co(1) JA85 19.Apr.23 -25631.9 -22400.1 71.343 0.0 17.531961 -0.238717 0.622721 -67.222002 1800.00 NiCl2,gas NiCl2 NiCl2,gas Cl(2)Ni(1) JA85 19.Apr.23 -20611.9 -17669.9 70.323 0.0 18.294489 -0.476692 -0.360393 -66.737316 1800.00 MnCl2,gas MnCl2 MnCl2,gas Mn(1)Cl(2) KKH91 19.Apr.23 -65997.7 -63126.0 70.600 0.0 14.722139 0.113385 -0.978399 -0.084649 1800.00 VCl4,gas VCl4 VCl4,gas V(1)Cl(4) B674 19.Apr.23 -117873.1 -125599.9 87.580 0.0 27.344711 -0.351274 -1.696370 -40.989751 1500.00 SrCl2,gas SrCl2 SrCl2,gas Cl(2)Sr(1) JA85 19.Apr.23 -115777.0 -113099.9 75.607 0.0 14.018002 -0.022691 -0.449907 -3.029007 1800.00 GaCl3,gas GaCl3 GaCl3,gas Ga(1)Cl(3) B674 19.Apr.23 -99570.0 -103150.1 77.686 0.0 20.549865 -0.139210 -1.317976 -19.411249 1800.00 LiCl,gas LiCl LiCl,gas Cl(1)Li(1) JA85 19.Apr.23 -51929.7 -46778.0 50.889 0.0 9.787264 -0.036159 -0.383788 -24.247989 1800.00 RbCl,gas RbCl RbCl,gas Rb(1)Cl(1) B674 19.Apr.23 -59074.1 -54700.0 59.664 0.0 8.958766 0.196310 -0.158524 -0.469426 1800.00 CsCl,gas CsCl CsCl,gas Cl(1)Cs(1) JA85 19.Apr.23 -61631.7 -57400.1 61.202 0.0 8.960402 0.181647 -0.136806 -0.503449 1800.00 H2Se,gas H2Se H2Se,gas H(2)Se(1) B677 19.Apr.23 -7262.9 -9650.1 52.300 0.0 7.552163 3.509820 -0.328111 0.907942 1800.00 H2Te,gas H2Te H2Te,gas H(2)Te(1) B677 19.Apr.23 6854.0 4635.0 54.700 0.0 8.455242 2.884474 -0.758298 0.677623 1800.00 N2,gas N2 N2,gas N(2) RH95 15.Feb.23 0.0 0.0 45.796 0.0 9.204132 0.434242 1.080779 -61.818736 1800.00 SnCl2,gas SnCl2 SnCl2,gas Sn(1)Cl(2) B674 19.Apr23 -49560.9 -47310.0 73.075 0.0 14.118366 -0.043145 -0.628013 -5.905369 1800.00 AgCl,gas AgCl AgCl,gas Ag(1)Cl(1) KKH91 19.Apr.23 14715.1 21268.9 58.810 0.0 8.925055 0.003897 -0.347194 0.364682 1800.00 Au,gas Au Au,gas Au(1) B672 19.Apr.23 78022.9 87500.0 43.116 0.0 3.472678 0.515340 -0.467346 32.130289 1800.00 Hg,gas Hg Hg,gas Hg(1) JA85 19.Apr.23 7619.5 14670.2 41.819 0.0 4.967973 0.000000 0.000000 0.000000 1800.00 Ir,gas Ir Ir,gas Ir(1) B672 19.Apr.23 147742.1 159000.0 46.241 0.0 4.895408 1.228113 0.661983 -17.678969 1800.00 SO2,gas SO2 SO2,gas S(1)O(2) RH95 15.Feb.23 -71725.6 -70936.9 59.321 0.0 20.714237 -1.104844 1.372744 -214.282521 1800.00 SO3,gas SO3 SO3,gas S(1)O(3) RH95 15.Feb.23 -88671.1 -94574.6 61.377 0.0 30.803830 -1.953896 1.574237 -343.617659 1800.00 NO2,gas NO2 NO2,gas N(1)O(2) RH95 15.Feb.23 12237.1 7911.1 57.385 0.0 21.946330 -1.315312 2.382553 -265.831239 1800.00 Al,gas Al Al Al(1) JA85 02.May.23 69088.9 78800.0 39.329 0.0 4.974521 -0.001207 0.133678 -0.209956 1800.00 AlBO2,gas AlBO2 AlBO2 Al(1)B(1)O(2) JA85 02.May.23 -131560.0 -129400.1 64.428 0.0 27.754173 -1.264417 0.595961 -266.392169 1800.00 AlBr,gas AlBr AlBr Al(1)Br(1) JA85 02.May.23 -5837.0 3800.0 57.270 0.0 9.091321 0.085057 -0.324750 -4.210281 1800.00 AlBr3,gas AlBr3 AlBr3 Al(1)Br(3) JA85 02.May.23 -104716.8 -98099.9 83.518 0.0 20.732254 -0.178867 -1.114879 -24.443372 1800.00 AlCl,gas AlCl AlCl Al(1)Cl(1) JA85 02.May.23 -18581.0 -12300.0 54.483 0.0 9.285876 0.039960 -0.401380 -9.750668 1800.00 AlClF,gas AlClF AlClF Al(1)Cl(1)F(1) JA85 02.May.23 -119970.6 -117000.0 67.614 0.0 15.773778 -0.379927 -0.797740 -53.687401 1800.00 AlClF2,gas AlClF2 AlClF2 Al(1)Cl(1)F(2) JA85 02.May.23 -235610.2 -238800.0 71.185 0.0 24.009036 -0.828655 -1.022212 -120.707966 1800.00 OAlCl,gas OAlCl OAlCl Al(1)Cl(1)O(1) JA85 02.May.23 -83666.1 -83200.0 59.496 0.0 17.422562 -0.504308 -0.943470 -73.508029 1800.00 AlCl2,gas AlCl2 AlCl2 Al(1)Cl(2) JA85 02.May.23 -69712.5 -67000.0 69.173 0.0 14.749021 -0.173789 -0.870144 -23.882427 1800.00 AlCl2F,gas AlCl2F AlCl2F Al(1)Cl(2)F(1) JA85 02.May.23 -186053.8 -189000.0 74.427 0.0 22.726172 -0.577618 -1.188911 -82.671194 1800.00 AlCl3,gas AlCl3 AlCl3 Al(1)Cl(3) JA85 02.May.23 -136271.0 -139719.9 75.166 0.0 21.503410 -0.336543 -1.364804 -46.617917 1800.00 AlF,gas AlF AlF Al(1)F(1) JA85 02.May.23 -69591.8 -63500.0 51.424 0.0 10.395474 -0.195723 -0.210832 -42.693703 1800.00 OAlF,gas OAlF OAlF Al(1)F(1)O(1) JA85 02.May.23 -139361.4 -139000.0 56.720 0.0 18.779348 -0.765431 -0.682703 -114.198756 1800.00 AlF2,gas AlF2 AlF2 Al(1)F(2) JA85 02.May.23 -168361.9 -166000.0 63.147 0.0 17.106065 -0.640806 -0.511841 -93.162453 1800.00 OAlF2,gas OAlF2 OAlF2 Al(1)F(2)O(1) JA85 02.May.23 -262083.2 -265000.0 69.958 0.0 24.588969 -0.899054 -0.956597 -140.214634 1800.00 LiAlF4,gas LiAlF4 LiAlF4 Al(1)F(4)Li(1) JA85 02.May.23 -433277.2 -443000.0 78.035 0.0 38.239509 -1.303284 -2.862357 -186.767947 1800.00 NaAlF4,gas NaAlF4 NaAlF4 Al(1)F(4)Na(1) JA85 02.May.23 -429994.3 -440000.0 82.432 0.0 37.515283 -1.155278 -2.441743 -165.931120 1800.00 AlH,gas AlH AlH Al(1)H(1) JA85 02.May.23 55283.9 62000.0 44.901 0.0 12.356928 -0.334846 1.564594 -120.665876 1800.00 OAlH,gas OAlH OAlH Al(1)H(1)O(1) JA85 02.May.23 6641.3 8000.0 51.447 0.0 25.333644 -1.885553 2.108342 -326.364340 1800.00 AlOH,gas AlOH AlOH Al(1)H(1)O(1) JA85 02.May.23 -44442.4 -43000.0 51.728 0.0 20.674120 -0.524826 2.280453 -266.967595 1800.00 OAlOH,gas OAlOH OAlOH Al(1)H(1)O(2) JA85 02.May.23 -106838.2 -110000.0 60.801 0.0 24.510245 -0.370378 0.368471 -221.765736 1800.00 AlI,gas AlI AlI Al(1)I(1) JA85 02.May.23 4732.8 16240.0 59.233 0.0 9.020378 0.104848 -0.258205 -2.196676 1800.00 AlI3,gas AlI3 AlI3 Al(1)I(3) JA85 02.May.23 -58394.6 -46200.0 89.296 0.0 20.433696 -0.117300 -0.941052 -15.910776 1800.00 AlN,gas AlN AlN Al(1)N(1) JA85 02.May.23 117555.2 125000.0 54.625 0.0 10.224571 -0.143607 -0.268666 -37.136844 1800.00 AlO,gas AlO AlO Al(1)O(1) JA85 02.May.23 9762.2 16000.0 52.196 0.0 4.641319 2.450753 -1.422655 62.062876 1800.00 AlO2,gas AlO2 AlO2 Al(1)O(2) JA85 02.May.23 -21911.8 -20599.9 60.189 0.0 18.171249 -0.649858 -0.466724 -95.725773 1800.00 AlS,gas AlS AlS Al(1)S(1) JA85 02.May.23 44866.6 57000.0 55.115 0.0 4.545600 2.740780 -1.209163 68.803258 1800.00 Al2,gas Al2 Al2 Al(2) JA85 02.May.23 103788.5 116400.1 55.815 0.0 6.777367 0.305068 -3.129797 100.428740 1800.00 (AlBr3)2,gas (AlBr3)2 (AlBr3)2 Al(2)Br(6) JA85 02.May.23 -226426.4 -224000.0 130.789 0.0 44.998291 -0.267161 -2.480935 -36.269407 1800.00 (AlCl3)2,gas (AlCl3)2 (AlCl3)2 Al(2)Cl(6) JA85 02.May.23 -291822.4 -309690.0 113.540 0.0 46.496603 -0.575350 -3.370315 -79.164724 1800.00 (AlF3)2,gas (AlF3)2 (AlF3)2 Al(2)F(6) JA85 02.May.23 -609666.6 -629450.0 92.565 0.0 54.991120 -2.255922 -3.188694 -329.139845 1800.00 (AlI3)2,gas (AlI3)2 (AlI3)2 Al(2)I(6) JA85 02.May.23 -130710.6 -117000.0 142.777 0.0 44.393983 -0.141741 -1.914985 -19.079957 1800.00 Al2O,gas Al2O Al2O Al(2)O(1) JA85 02.May.23 -41342.0 -34700.0 60.309 0.0 17.682484 -0.545122 -0.295094 -82.249908 1800.00 (AlO)2,gas (AlO)2 (AlO)2 Al(2)O(2) JA85 02.May.23 -95674.0 -94300.0 67.156 0.0 22.153664 -0.471065 -1.957807 -65.157058 1800.00 B,gas B B B(1) JA85 02.May.23 123325.3 133843.2 36.672 0.0 4.968671 -0.000270 0.002250 -0.013024 1800.00 BeBO2,gas BeBO2 BeBO2 B(1)Be(1)O(2) JA85 02.May.23 -118404.9 -115200.0 63.431 0.0 29.138052 -1.533342 0.988089 -307.601579 1800.00 BBr,gas BBr BBr B(1)Br(1) JA85 02.May.23 45805.7 56000.0 53.776 0.0 9.980766 -0.117090 -0.340414 -29.915411 1800.00 BBrCl,gas BBrCl BBrCl B(1)Br(1)Cl(1) JA85 02.May.23 -9309.3 -2500.0 69.081 0.0 16.890163 -0.596020 -0.436357 -87.024102 1800.00 BBrCl2,gas BBrCl2 BBrCl2 B(1)Br(1)Cl(2) JA85 02.May.23 -80883.6 -80500.0 74.187 0.0 24.576920 -0.933014 -0.820177 -138.243957 1800.00 BBrF,gas BBrF BBrF B(1)Br(1)F(1) JA85 02.May.23 -64087.0 -57500.0 65.911 0.0 18.821859 -0.945263 0.339824 -147.309927 1800.00 BBrF2,gas BBrF2 BBrF2 B(1)Br(1)F(2) JA85 02.May.23 -196118.3 -196000.0 68.448 0.0 28.295182 -1.532359 0.737239 -262.319461 1800.00 OBBr,gas OBBr OBBr B(1)Br(1)O(1) JA85 02.May.23 -64588.0 -60000.0 59.487 0.0 18.757860 -0.537766 0.569604 -138.865494 1800.00 BBr2,gas BBr2 BBr2 B(1)Br(2) JA85 02.May.23 5264.3 15000.0 70.426 0.0 16.301948 -0.483108 -0.593956 -69.362746 1800.00 BBr2Cl,gas BBr2Cl BBr2Cl B(1)Br(2)Cl(1) JA85 02.May.23 -68727.5 -65000.0 76.933 0.0 24.034149 -0.829741 -0.861485 -121.847149 1800.00 BBr2F,gas BBr2F BBr2F B(1)Br(2)F(1) JA85 02.May.23 -126602.8 -123000.0 74.090 0.0 25.837430 -1.120712 -0.079893 -181.932994 1800.00 BHBr2,gas BHBr2 BHBr2 B(1)Br(2)H(1) JA85 02.May.23 -29908.7 -25000.0 69.853 0.0 25.609341 -0.673392 0.504541 -228.847998 1800.00 BBr3,gas BBr3 BBr3 B(1)Br(3) JA85 02.May.23 -55225.1 -48800.0 77.511 0.0 23.424659 -0.713897 -0.927126 -103.422098 1800.00 BCl,gas BCl BCl B(1)Cl(1) JA85 02.May.23 26968.2 33800.0 50.967 0.0 10.674385 -0.252130 -0.096440 -50.636131 1800.00 BClF,gas BClF BClF B(1)Cl(1)F(1) JA85 02.May.23 -78269.6 -75000.0 63.253 0.0 19.395993 -1.039304 0.620263 -166.294426 1800.00 BClF2,gas BClF2 BClF2 B(1)Cl(1)F(2) JA85 02.May.23 -208369.5 -211599.9 65.686 0.0 28.928294 -1.651236 0.778323 -281.659049 1800.00 OBCl,gas OBCl OBCl B(1)Cl(1)O(1) JA85 02.May.23 -76844.9 -75599.9 56.744 0.0 19.211409 -0.611912 0.597869 -154.196840 1800.00 BCl2,gas BCl2 BCl2 B(1)Cl(2) JA85 02.May.23 -22118.5 -19000.0 65.171 0.0 16.092729 -0.422822 -0.843687 -64.050376 1800.00 BCl2F,gas BCl2F BCl2F B(1)Cl(2)F(1) JA85 02.May.23 -150962.0 -154000.0 68.756 0.0 26.954632 -1.332205 0.033753 -215.823243 1800.00 BHCl2,gas BHCl2 BHCl2 B(1)Cl(2)H(1) JA85 02.May.23 -57448.6 -59300.0 64.119 0.0 27.177577 -0.972075 0.866412 -276.371283 1800.00 BCl3,gas BCl3 BCl3 B(1)Cl(3) JA85 02.May.23 -92726.8 -96310.0 69.352 0.0 25.396427 -1.086018 -0.645229 -163.312807 1800.00 BF,gas BF BF B(1)F(1) JA85 02.May.23 -34344.9 -27700.0 47.916 0.0 12.481756 -0.532286 1.222676 -114.420758 1800.00 OBF,gas OBF OBF B(1)F(1)O(1) JA85 02.May.23 -145069.1 -144000.0 53.729 0.0 21.093177 -0.948091 1.216043 -213.722017 1800.00 BF2,gas BF2 BF2 B(1)F(2) JA85 02.May.23 -143745.9 -141000.0 59.072 0.0 20.324304 -1.207350 0.903298 -195.199144 1800.00 BHF2,gas BHF2 BHF2 B(1)F(2)H(1) JA85 02.May.23 -173267.0 -175400.1 58.324 0.0 31.799945 -1.725124 3.329823 -430.126059 1800.00 BF2OH,gas BF2OH BF2OH B(1)F(2)H(1)O(1) JA85 02.May.23 -251349.4 -259000.0 64.334 0.0 39.624267 -1.955930 3.182807 -521.764015 1800.00 OBF2,gas OBF2 OBF2 B(1)F(2)O(1) JA85 02.May.23 -196910.6 -200000.0 64.016 0.0 30.618440 -2.029095 0.772467 -326.633227 1800.00 BF3,gas BF3 BF3 B(1)F(3) JA85 02.May.23 -267453.4 -271419.9 60.792 0.0 30.730229 -1.934846 1.543104 -342.730255 1800.00 KBF4,gas KBF4 KBF4 B(1)F(4)K(1) JA85 02.May.23 -359549.2 -371000.0 75.381 0.0 44.766031 -2.383986 0.370986 -401.355833 1800.00 BH,gas BH BH B(1)H(1) JA85 02.May.23 98626.0 105800.0 41.073 0.0 9.977758 0.339976 1.394600 -80.278937 1800.00 HBO,gas HBO HBO B(1)H(1)O(1) JA85 02.May.23 -49457.2 -47400.1 48.427 0.0 19.424698 -0.175360 1.911224 -225.726551 1800.00 HBO2,gas HBO2 HBO2 B(1)H(1)O(2) JA85 02.May.23 -131392.9 -134000.0 57.298 0.0 27.081560 -0.504537 2.910836 -347.054477 1800.00 HBS,gas HBS HBS B(1)H(1)S(1) JA85 02.May.23 4037.8 12000.0 51.378 0.0 19.379563 -0.381558 0.921917 -198.702503 1800.00 BH2,gas BH2 BH2 B(1)H(2) JA85 02.May.23 44887.4 48000.0 43.068 0.0 18.316294 0.218502 2.004695 -215.366363 1800.00 B(OH)2,gas B(OH)2 B(OH)2 B(1)H(2)O(2) JA85 02.May.23 -107011.5 -114000.0 58.219 0.0 37.776247 -1.296832 3.169932 -492.433870 1800.00 BH3,gas BH3 BH3 B(1)H(3) JA85 02.May.23 26495.9 25500.0 44.903 0.0 24.751480 0.894104 5.472912 -387.388728 1800.00 H3BO3,gas H3BO3 H3BO3 B(1)H(3)O(3) JA85 02.May.23 -221886.5 -237159.9 70.563 0.0 47.278395 -0.668094 4.328282 -627.186736 1800.00 BI,gas BI BI B(1)I(1) JA85 02.May.23 60968.2 73000.0 55.629 0.0 9.638229 -0.039753 -0.406319 -19.912727 1800.00 BI2,gas BI2 BI2 B(1)I(2) JA85 02.May.23 44632.9 58000.0 73.987 0.0 15.852970 -0.395185 -0.683109 -56.063696 1800.00 BI3,gas BI3 BI3 B(1)I(3) JA85 02.May.23 4980.4 17000.0 83.346 0.0 22.261088 -0.487317 -1.089691 -68.821156 1800.00 KBO2,gas KBO2 KBO2 B(1)K(1)O(2) JA85 02.May.23 -162650.3 -161099.9 71.082 0.0 26.505660 -1.016340 1.054833 -229.308380 1800.00 LiBO2,gas LiBO2 LiBO2 B(1)Li(1)O(2) JA85 02.May.23 -157070.0 -154599.9 65.661 0.0 26.710081 -1.049072 0.865538 -236.361574 1800.00 BN,gas BN BN B(1)N(1) JA85 02.May.23 106110.2 114000.0 50.755 0.0 12.233551 -0.404224 1.313956 -113.115678 1800.00 NaBO2,gas NaBO2 NaBO2 B(1)Na(1)O(2) JA85 02.May.23 -156768.2 -155000.0 68.654 0.0 26.560598 -1.024495 0.941141 -231.288032 1800.00 BO,gas BO BO B(1)O(1) JA85 02.May.23 -6774.1 0.0 48.631 0.0 11.732306 -0.244956 1.634036 -112.286457 1800.00 BO2,gas BO2 BO2 B(1)O(2) JA85 02.May.23 -69342.0 -68000.0 54.927 0.0 21.573786 -1.236883 0.888790 -205.080329 1800.00 BS,gas BS BS B(1)S(1) JA85 02.May.23 45394.4 58099.9 51.671 0.0 12.072593 -0.522512 0.745018 -96.337058 1800.00 B2,gas B2 B2 B(2) JA85 02.May.23 184731.8 198300.0 48.296 0.0 14.529603 -1.538402 -0.499609 -103.873286 1800.00 Be(BO2)2,gas Be(BO2)2 Be(BO2)2 B(2)Be(1)O(4) JA85 02.May.23 -315544.9 -323000.0 78.103 0.0 58.516633 -3.553850 3.062671 -673.316893 1800.00 (BCl2)2,gas (BCl2)2 (BCl2)2 B(2)Cl(4) JA85 02.May.23 -109854.4 -116900.1 85.793 0.0 38.971463 -1.566465 -1.449518 -245.726530 1800.00 (BF2)2,gas (BF2)2 (BF2)2 B(2)F(4) JA85 02.May.23 -335161.3 -342200.0 76.117 0.0 47.858837 -3.102111 1.937548 -531.277111 1800.00 O(BF2)2,gas O(BF2)2 O(BF2)2 B(2)F(4)O(1) JA85 02.May.23 -440659.7 -453650.1 80.670 0.0 61.876982 -4.307313 5.303787 -811.801278 1800.00 (B(OH)2)2,gas (B(OH)2)2 (B(OH)2)2 B(2)H(4)O(4) JA85 02.May.23 -283171.4 -307000.0 83.396 0.0 75.076343 -1.677597 4.247437 -943.576917 1800.00 B2H6,gas B2H6 B2H6 B(2)H(6) JA85 02.May.23 21952.4 9800.0 55.729 0.0 74.422178 -3.169842 12.055173 -1261.671152 1800.00 B2O,gas B2O B2O B(2)O(1) JA85 02.May.23 14911.8 23000.0 54.432 0.0 20.973528 -1.116735 2.131818 -239.218439 1800.00 (BO)2,gas (BO)2 (BO)2 B(2)O(2) JA85 02.May.23 -110837.2 -109000.0 57.982 0.0 27.512044 -0.733196 1.495421 -263.424340 1800.00 B2O3,gas B2O3 B2O3 B(2)O(3) JA85 02.May.23 -197261.7 -199800.0 67.822 0.0 35.857185 -1.295036 2.027062 -375.603417 1800.00 B3O3Cl3,gas B3O3Cl3 B3O3Cl3 B(3)Cl(3)O(3) JA85 02.May.23 -370228.0 -390000.0 91.391 0.0 72.460036 -4.374421 -0.139453 -684.507357 1800.00 B3H2O3F,gas B3H2O3F B3H2O3F B(3)F(1)H(2)O(3) JA85 02.May.23 -364722.8 -382000.0 75.249 0.0 83.790427 -5.318222 7.431370 -1170.821992 1800.00 B3HO3F2,gas B3HO3F2 B3HO3F2 B(3)F(2)H(1)O(3) JA85 02.May.23 -456162.0 -475000.0 78.631 0.0 83.739369 -5.822986 5.911526 -1104.068034 1800.00 B3O3F3,gas B3O3F3 B3O3F3 B(3)F(3)O(3) JA85 02.May.23 -544851.8 -565300.0 81.848 0.0 80.795557 -5.675945 3.864583 -967.361301 1800.00 B3H3O3,gas B3H3O3 B3H3O3 B(3)H(3)O(3) JA85 02.May.23 -274657.7 -291000.0 69.767 0.0 83.133966 -4.705318 8.862048 -1220.809588 1800.00 (HBO2)3,gas (HBO2)3 (HBO2)3 B(3)H(3)O(6) JA85 02.May.23 -508696.0 -543000.0 83.071 0.0 93.490562 -3.498211 -0.361009 -1024.470821 1800.00 B3H6N3,gas B3H6N3 B3H6N3 B(3)H(6)N(3) JA85 02.May.23 -92809.5 -121900.1 69.006 0.0 104.129114 -3.630929 9.984935 -1572.916711 1800.00 B5H9,gas B5H9 B5H9 B(5)H(9) JA85 02.May.23 41857.8 17500.0 65.825 0.0 147.161068 -9.097771 20.885846 -2511.401519 1800.00 B10H14,gas B10H14 B10H14 B(10)H(14) JA85 02.May.23 55547.8 11300.0 84.168 0.0 249.916945 -15.781427 26.705835 -4011.404828 1800.00 Ba,gas Ba Ba Ba(1) JA85 02.May.23 35120.5 42800.0 40.690 0.0 -1.837174 2.423808 -2.037461 143.795088 1800.00 BaBr,gas BaBr BaBr Ba(1)Br(1) JA85 02.May.23 -35824.1 -26430.9 64.626 0.0 8.840277 0.163322 -0.150754 2.105028 1800.00 BaBr2,gas BaBr2 BaBr2 Ba(1)Br(2) JA85 02.May.23 -110577.4 -101500.0 81.756 0.0 13.936219 -0.005490 -0.233187 -0.728519 1800.00 BaCl,gas BaCl BaCl Ba(1)Cl(1) JA85 02.May.23 -40030.6 -34000.0 61.817 0.0 8.534643 0.278504 -0.351686 8.334412 1800.00 BaCl2,gas BaCl2 BaCl2 Ba(1)Cl(2) JA85 02.May.23 -122063.3 -119200.0 77.853 0.0 13.984843 -0.015639 -0.388154 -2.099937 1800.00 BaF,gas BaF BaF Ba(1)F(1) JA85 02.May.23 -82868.8 -77000.0 58.850 0.0 9.073278 0.096300 -0.453387 -5.018586 1800.00 BaF2,gas BaF2 BaF2 Ba(1)F(2) JA85 02.May.23 -194667.5 -192099.9 72.012 0.0 14.282663 -0.077934 -0.710178 -10.525701 1800.00 BaOH,gas BaOH BaOH Ba(1)H(1)O(1) JA85 02.May.23 -55724.2 -54120.5 60.443 0.0 11.849474 1.096375 -1.303213 6.393967 1800.00 Ba(OH)2,gas Ba(OH)2 Ba(OH)2 Ba(1)H(2)O(2) JA85 02.May.23 -143817.2 -149751.9 75.291 0.0 19.882620 2.101405 -2.392101 11.291506 1800.00 BaI,gas BaI BaI Ba(1)I(1) JA85 02.May.23 -21410.6 -10137.9 66.620 0.0 8.943105 0.136521 -0.075974 -0.039781 1800.00 BaI2,gas BaI2 BaI2 Ba(1)I(2) JA85 02.May.23 -84479.9 -72400.1 83.207 0.0 13.922627 -0.002673 -0.149488 -0.340723 1800.00 BaO,gas BaO BaO Ba(1)O(1) JA85 02.May.23 -34617.4 -29599.9 56.276 0.0 9.688650 -0.070445 -0.434243 -22.802814 1800.00 BaS,gas BaS BaS Ba(1)S(1) JA85 02.May.23 -1967.5 9030.1 59.479 0.0 8.254152 0.321162 -0.597278 13.975851 1800.00 Be,gas Be Be Be(1) JA85 02.May.23 68399.6 77437.9 32.570 0.0 4.966906 0.000347 -0.000353 0.023321 1800.00 BeBr,gas BeBr BeBr Be(1)Br(1) JA85 02.May.23 18517.4 28707.0 54.621 0.0 10.088500 -0.125433 -0.310886 -33.100266 1800.00 BeBr2,gas BeBr2 BeBr2 Be(1)Br(2) JA85 02.May.23 -62799.7 -54800.0 65.466 0.0 17.479711 -0.500435 -0.135446 -76.753042 1800.00 BeCl,gas BeCl BeCl Be(1)Cl(1) JA85 02.May.23 7613.8 14500.0 52.011 0.0 10.682380 -0.258518 -0.092669 -50.882408 1800.00 BeClF,gas BeClF BeClF Be(1)Cl(1)F(1) JA85 02.May.23 -138718.2 -137000.0 58.912 0.0 18.804485 -0.710663 0.209516 -121.306633 1800.00 BeCl2,gas BeCl2 BeCl2 Be(1)Cl(2) JA85 02.May.23 -87504.8 -86099.9 60.285 0.0 18.015421 -0.592739 -0.061030 -93.958642 1800.00 BeF,gas BeF BeF Be(1)F(1) JA85 02.May.23 -47363.8 -40599.9 49.176 0.0 12.277624 -0.524015 0.928109 -104.132925 1800.00 BeF2,gas BeF2 BeF2 Be(1)F(2) JA85 02.May.23 -191342.3 -190250.0 54.387 0.0 19.630866 -0.808159 0.489380 -153.027138 1800.00 LiBeF3,gas LiBeF3 LiBeF3 Be(1)F(3)Li(1) JA85 02.May.23 -206634.8 -212000.0 63.915 0.0 39.092909 -2.525343 -0.494049 -401.133363 1800.00 BeH,gas BeH BeH Be(1)H(1) JA85 02.May.23 69496.4 76767.9 42.261 0.0 11.250899 0.000027 1.613350 -104.659591 1800.00 BeOH,gas BeOH BeOH Be(1)H(1)O(1) JA85 02.May.23 -29697.4 -27400.1 50.094 0.0 16.067206 0.285011 0.048982 -121.794820 1800.00 BeH2,gas BeH2 BeH2 Be(1)H(2) JA85 02.May.23 27648.7 30000.0 41.375 0.0 26.945740 -1.695092 5.269357 -433.115730 1800.00 Be(OH)2,gas Be(OH)2 Be(OH)2 Be(1)H(2)O(2) JA85 02.May.23 -153768.9 -161700.0 55.920 0.0 27.168058 0.975101 -1.316838 -186.908160 1800.00 BeI,gas BeI BeI Be(1)I(1) JA85 02.May.23 28536.6 40635.3 56.715 0.0 9.678296 -0.031300 -0.401974 -21.079950 1800.00 BeI2,gas BeI2 BeI2 Be(1)I(2) JA85 02.May.23 -27125.0 -15300.0 69.676 0.0 16.814627 -0.380302 -0.299433 -55.990082 1800.00 BeN,gas BeN BeN Be(1)N(1) JA85 02.May.23 94604.0 101980.9 49.897 0.0 12.080502 -0.478638 0.746234 -96.565163 1800.00 BeO,gas BeO BeO Be(1)O(1) JA85 02.May.23 26499.3 32599.9 47.234 0.0 3.586254 2.669681 -1.333292 71.310607 1800.00 BeS,gas BeS BeS Be(1)S(1) JA85 02.May.23 50972.0 63000.0 50.260 0.0 -4.864042 5.735628 -4.339401 264.869713 1800.00 Be2,gas Be2 Be2 Be(2) JA85 02.May.23 138921.8 152285.1 49.333 0.0 5.251500 -0.045472 1.675679 -9.524412 1800.00 (BeCl2)2,gas (BeCl2)2 (BeCl2)2 Be(2)Cl(4) JA85 02.May.23 -173045.2 -179000.0 91.175 0.0 34.807894 -0.609085 -1.788194 -87.331948 1800.00 O(BeF)2,gas O(BeF)2 O(BeF)2 Be(2)F(2)O(1) JA85 02.May.23 -286095.1 -287900.1 71.442 0.0 35.679322 -1.790311 0.714730 -306.809840 1800.00 Be2O,gas Be2O Be2O Be(2)O(1) JA85 02.May.23 -22081.3 -15000.0 52.779 0.0 22.033295 -1.234879 1.227702 -229.050398 1800.00 (BeO)2,gas (BeO)2 (BeO)2 Be(2)O(2) JA85 02.May.23 -99680.7 -98000.0 59.180 0.0 30.956636 -2.061296 1.012474 -340.469465 1800.00 (BeO)3,gas (BeO)3 (BeO)3 Be(3)O(3) JA85 02.May.23 -247531.8 -252000.0 65.329 0.0 57.694266 -4.597131 5.549191 -818.990670 1800.00 (BeO)4,gas (BeO)4 (BeO)4 Be(4)O(4) JA85 02.May.23 -370305.9 -380000.0 72.317 0.0 74.667977 -5.901418 2.197414 -934.406473 1800.00 (BeO)5,gas (BeO)5 (BeO)5 Be(5)O(5) JA85 02.May.23 -488126.4 -505000.0 77.265 0.0 94.940328 -7.491112 2.369457 -1186.662960 1800.00 (BeO)6,gas (BeO)6 (BeO)6 Be(6)O(6) JA85 02.May.23 -612563.3 -636000.0 82.025 0.0 115.664824 -9.225296 1.919947 -1446.642881 1800.00 Br,gas Br Br Br(1) JA85 02.May.23 19686.7 26735.2 41.830 0.0 4.549961 0.434881 0.064245 3.844746 1800.00 CaBr,gas CaBr CaBr Br(1)Ca(1) JA85 02.May.23 -21440.5 -11805.9 60.443 0.0 8.978946 0.119369 -0.225482 -1.142904 1800.00 BrCl,gas BrCl BrCl Br(1)Cl(1) JA85 02.May.23 -231.1 3500.0 57.362 0.0 9.202881 0.045539 -0.380371 -7.386449 1800.00 BrF,gas BrF BrF Br(1)F(1) JA85 02.May.23 -17640.8 -13973.0 54.724 0.0 9.913572 -0.070800 -0.358886 -27.938438 1800.00 BrF3,gas BrF3 BrF3 Br(1)F(3) JA85 02.May.23 -54823.9 -61087.0 69.885 0.0 22.351927 -0.510976 -1.969390 -70.920639 1800.00 BrF5,gas BrF5 BrF5 Br(1)F(5) JA85 02.May.23 -83981.6 -102466.1 77.362 0.0 36.431035 -0.955276 -3.789726 -132.564812 1800.00 SBrF5,gas SBrF5 SBrF5 Br(1)F(5)S(1) JA85 02.May.23 -212451.5 -232510.0 79.744 0.0 48.308547 -2.133194 -3.933490 -305.884882 1800.00 SiH3Br,gas SiH3Br SiH3Br Br(1)H(3)Si(1) JA85 02.May.23 -16670.9 -18700.0 62.731 0.0 38.771058 -1.454092 3.628327 -513.765876 1800.00 HgBr,gas HgBr HgBr Br(1)Hg(1) JA85 02.May.23 16391.3 24900.1 64.899 0.0 8.952245 0.268478 -0.109176 -0.279980 1800.00 IBr,gas IBr IBr Br(1)I(1) JA85 02.May.23 878.3 9770.1 61.891 0.0 8.545128 0.285481 -0.336112 8.206154 1800.00 KBr,gas KBr KBr Br(1)K(1) JA85 02.May.23 -50861.4 -43039.9 59.879 0.0 8.961708 0.184434 -0.142967 -0.542917 1800.00 LiBr,gas LiBr LiBr Br(1)Li(1) JA85 02.May.23 -45291.1 -36800.0 53.620 0.0 9.515200 0.034204 -0.415776 -16.348105 1800.00 MgBr,gas MgBr MgBr Br(1)Mg(1) JA85 02.May.23 -18150.6 -8446.9 58.543 0.0 9.084548 0.086217 -0.320446 -4.022921 1800.00 MoBr,gas MoBr MoBr Br(1)Mo(1) JA85 02.May.23 97555.4 109300.0 64.418 0.0 8.679854 0.186155 -0.340880 5.186465 1800.00 NBr,gas NBr NBr Br(1)N(1) JA85 02.May.23 67352.8 71882.9 56.282 0.0 10.020334 -0.109362 -0.329989 -31.083217 1800.00 ONBr,gas ONBr ONBr Br(1)N(1)O(1) JA85 02.May.23 19698.1 19630.0 65.374 0.0 17.501471 -0.482712 1.008229 -131.457134 1800.00 NaBr,gas NaBr NaBr Br(1)Na(1) JA85 02.May.23 -42499.3 -34400.1 57.652 0.0 9.008076 0.172527 -0.241122 -1.854837 1800.00 PBr,gas PBr PBr Br(1)P(1) JA85 02.May.23 29454.6 38862.6 59.561 0.0 9.125853 0.071574 -0.345568 -5.188214 1800.00 PbBr,gas PbBr PbBr Br(1)Pb(1) JA85 02.May.23 7574.6 16951.0 65.122 0.0 8.254924 0.382627 -0.334894 14.291209 1800.00 SiBr,gas SiBr SiBr Br(1)Si(1) JA85 02.May.23 45377.4 56244.0 59.134 0.0 7.712435 0.381274 -0.608335 36.576141 1800.00 SrBr,gas SrBr SrBr Br(1)Sr(1) JA85 02.May.23 -30702.9 -21300.0 63.038 0.0 8.926803 0.133977 -0.151685 0.213413 1800.00 TiBr,gas TiBr TiBr Br(1)Ti(1) JA85 02.May.23 39869.7 50800.0 62.201 0.0 12.137611 -0.360477 -0.628569 -39.053402 1800.00 WBr,gas WBr WBr Br(1)W(1) JA85 02.May.23 128423.8 140099.9 65.157 0.0 7.851083 0.584740 -0.534354 20.443368 1800.00 ZrBr,gas ZrBr ZrBr Br(1)Zr(1) JA85 02.May.23 61269.4 72000.0 63.470 0.0 9.522059 0.790543 0.400021 -27.042044 1800.00 Br2,gas Br2 Br2 Br(2) JA85 02.May.23 747.1 7387.7 58.651 0.0 8.619708 0.260470 -0.380179 5.908874 1800.00 CaBr2,gas CaBr2 CaBr2 Br(2)Ca(1) JA85 02.May.23 -100619.3 -92000.0 75.228 0.0 14.998679 -0.019894 -0.360760 -2.672964 1800.00 FeBr2,gas FeBr2 FeBr2 Br(2)Fe(1) JA85 02.May.23 -21147.0 -9900.1 80.631 0.0 12.404624 1.246857 -0.831345 45.801237 1800.00 SiH2Br2,gas SiH2Br2 SiH2Br2 Br(2)H(2)Si(1) JA85 02.May.23 -46094.6 -45500.0 74.104 0.0 34.751995 -1.033440 1.384740 -350.880271 1800.00 HgBr2,gas HgBr2 HgBr2 Br(2)Hg(1) JA85 02.May.23 -26979.2 -20424.0 76.535 0.0 14.983750 -0.016817 -0.393711 -2.247351 1800.00 (KBr)2,gas (KBr)2 (KBr)2 Br(2)K(2) JA85 02.May.23 -135946.9 -129200.0 89.921 0.0 19.883828 -0.002528 -0.282040 -0.336099 1800.00 (LiBr)2,gas (LiBr)2 (LiBr)2 Br(2)Li(2) JA85 02.May.23 -127122.1 -119700.0 75.175 0.0 20.371245 -0.104794 -1.414103 -14.090080 1800.00 MgBr2,gas MgBr2 MgBr2 Br(2)Mg(1) JA85 02.May.23 -80677.6 -72400.1 71.950 0.0 15.281160 -0.078602 -0.540715 -10.704147 1800.00 MoBr2,gas MoBr2 MoBr2 Br(2)Mo(1) JA85 02.May.23 30013.1 40000.0 76.711 0.0 12.744333 -0.023541 -2.559944 115.121923 1800.00 (NaBr)2,gas (NaBr)2 (NaBr)2 Br(2)Na(2) JA85 02.May.23 -122926.4 -116240.0 83.401 0.0 19.934154 -0.013061 -0.604319 -1.752987 1800.00 PbBr2,gas PbBr2 PbBr2 Br(2)Pb(1) JA85 02.May.23 -33671.8 -24950.0 81.115 0.0 13.937098 -0.005642 -0.256298 -0.752823 1800.00 SiBr2,gas SiBr2 SiBr2 Br(2)Si(1) JA85 02.May.23 -22062.9 -12500.0 72.951 0.0 14.278346 -0.076927 -0.743062 -10.408629 1800.00 SrBr2,gas SrBr2 SrBr2 Br(2)Sr(1) JA85 02.May.23 -105531.5 -97300.0 77.298 0.0 14.948385 -0.009390 -0.283591 -1.250292 1800.00 TiBr2,gas TiBr2 TiBr2 Br(2)Ti(1) JA85 02.May.23 -51758.6 -42800.0 73.777 0.0 12.413635 0.964386 -1.155807 50.606544 1800.00 ZrBr2,gas ZrBr2 ZrBr2 Br(2)Zr(1) JA85 02.May.23 -50657.5 -41700.0 75.712 0.0 12.357632 0.976072 -1.050254 52.189290 1800.00 SiHBr3,gas SiHBr3 SiHBr3 Br(3)H(1)Si(1) JA85 02.May.23 -74935.5 -72400.1 83.186 0.0 30.856046 -0.633962 -0.306314 -191.698705 1800.00 MoBr3,gas MoBr3 MoBr3 Br(3)Mo(1) JA85 02.May.23 -10414.0 -2000.0 89.625 0.0 19.364378 0.823131 -0.337953 -0.534544 1800.00 POBr3,gas POBr3 POBr3 Br(3)O(1)P(1) JA85 02.May.23 -96177.3 -97041.6 86.002 0.0 30.099972 -0.797793 -0.744547 -130.511534 1800.00 PBr3,gas PBr3 PBr3 Br(3)P(1) JA85 02.May.23 -40518.6 -34900.1 83.230 0.0 20.393500 -0.109300 -1.190509 -14.734889 1800.00 PSBr3,gas PSBr3 PSBr3 Br(3)P(1)S(1) JA85 02.May.23 -72259.8 -67173.0 89.108 0.0 27.600446 -0.362948 -1.671627 -50.648337 1800.00 SiBr3,gas SiBr3 SiBr3 Br(3)Si(1) JA85 02.May.23 -55663.0 -48206.0 84.076 0.0 20.712922 -0.175299 -1.298679 -23.851421 1800.00 TiBr3,gas TiBr3 TiBr3 Br(3)Ti(1) JA85 02.May.23 -96725.6 -89599.9 85.818 0.0 20.089047 -0.055239 -2.282143 24.896904 1800.00 ZrBr3,gas ZrBr3 ZrBr3 Br(3)Zr(1) JA85 02.May.23 -110440.0 -103000.0 88.811 0.0 20.000508 -0.027160 -0.708202 -3.614917 1800.00 (FeBr2)2,gas (FeBr2)2 (FeBr2)2 Br(4)Fe(2) JA85 02.May.23 -71685.2 -60500.0 123.331 0.0 28.638061 1.493434 -1.161467 59.600046 1800.00 (MgBr2)2,gas (MgBr2)2 (MgBr2)2 Br(4)Mg(2) JA85 02.May.23 -190026.8 -183500.0 110.265 0.0 31.863794 -0.014464 -0.811663 -1.935394 1800.00 MoBr4,gas MoBr4 MoBr4 Br(4)Mo(1) JA85 02.May.23 -47019.1 -40900.1 100.117 0.0 26.009655 -0.031698 -0.986005 -5.237089 1800.00 PbBr4,gas PbBr4 PbBr4 Br(4)Pb(1) JA85 02.May.23 -113135.0 -109072.9 101.864 0.0 25.922125 -0.018825 -0.680899 -2.484492 1800.00 SiBr4,gas SiBr4 SiBr4 Br(4)Si(1) JA85 02.May.23 -103300.0 -99300.0 90.670 0.0 27.006329 -0.244029 -1.624660 -33.303141 1800.00 TiBr4,gas TiBr4 TiBr4 Br(4)Ti(1) JA85 02.May.23 -136019.8 -131500.0 95.268 0.0 26.325886 -0.103340 -1.265268 -13.899866 1800.00 ZrBr4,gas ZrBr4 ZrBr4 Br(4)Zr(1) JA85 02.May.23 -159174.0 -154099.9 99.065 0.0 26.085960 -0.053092 -0.997082 -7.112991 1800.00 NbBr5,gas NbBr5 NbBr5 Br(5)Nb(1) JA85 02.May.23 -108320.3 -106020.1 107.375 0.0 32.137012 -0.071942 -1.326275 -9.634579 1800.00 WBr5,gas WBr5 WBr5 Br(5)W(1) JA85 02.May.23 -51037.3 -47599.9 110.280 0.0 30.651285 0.464698 -1.496091 22.254720 1800.00 WBr6,gas WBr6 WBr6 Br(6)W(1) JA85 02.May.23 -57631.2 -58099.9 115.368 0.0 37.924544 -0.035469 -1.301457 -4.718031 1800.00 C,gas C C C(1) JA85 02.May.23 160431.2 171288.2 37.787 0.0 4.831130 0.048332 -0.030125 2.898505 1800.00 AlC,gas AlC AlC C(1)Al(1) JA85 02.May.23 151301.1 164800.0 53.406 0.0 10.287391 -0.164291 -0.247284 -38.991573 1800.00 BC,gas BC BC C(1)B(1) JA85 02.May.23 183963.2 198000.0 49.846 0.0 12.418607 -0.529763 1.105130 -110.644991 1800.00 CBr,gas CBr CBr C(1)Br(1) JA85 02.May.23 111196.5 122000.0 55.796 0.0 8.333834 0.198456 -0.784669 19.054313 1800.00 CBrF3,gas CBrF3 CBrF3 C(1)Br(1)F(3) JA85 02.May.23 -148814.8 -155099.9 71.182 0.0 37.744157 -2.267794 0.274234 -359.902594 1800.00 BrCN,gas BrCN BrCN C(1)Br(1)N(1) JA85 02.May.23 39460.8 44500.0 59.360 0.0 17.460661 0.129574 0.583331 -118.831197 1800.00 CBr4,gas CBr4 CBr4 C(1)Br(4) JA85 02.May.23 8583.7 12000.0 85.587 0.0 28.824419 -0.612444 -1.681837 -85.915898 1800.00 CCl,gas CCl CCl C(1)Cl(1) JA85 02.May.23 112358.5 120000.0 53.661 0.0 10.784452 -0.270069 0.115501 -54.103564 1800.00 COClF,gas COClF COClF C(1)Cl(1)F(1)O(1) JA85 02.May.23 -98847.8 -102000.0 66.207 0.0 28.550660 -1.455899 0.810090 -285.163490 1800.00 CClF3,gas CClF3 CClF3 C(1)Cl(1)F(3) JA85 02.May.23 -159500.7 -169200.0 68.201 0.0 38.357170 -2.383952 0.196412 -378.498458 1800.00 ClCN,gas ClCN ClCN C(1)Cl(1)N(1) JA85 02.May.23 31313.3 32969.9 56.485 0.0 17.875909 0.050574 0.544240 -132.544087 1800.00 COCl,gas COCl COCl C(1)Cl(1)O(1) JA85 02.May.23 -18285.9 -15000.0 63.567 0.0 17.350054 -0.424492 0.995424 -130.518087 1800.00 CCl2,gas CCl2 CCl2 C(1)Cl(2) JA85 02.May.23 54397.2 57000.0 63.419 0.0 14.453886 1.548148 -0.542043 -55.790928 1800.00 CCl2F2,gas CCl2F2 CCl2F2 C(1)Cl(2)F(2) JA85 02.May.23 -108185.5 -117500.0 71.916 0.0 35.790923 -1.928520 -0.642691 -297.424891 1800.00 CCl3,gas CCl3 CCl3 C(1)Cl(3) JA85 02.May.23 22101.6 19000.0 70.945 0.0 24.515555 -0.926530 -1.050332 -135.855894 1800.00 CCl3F,gas CCl3F CCl3F C(1)Cl(3)F(1) JA85 02.May.23 -59592.5 -69000.0 74.028 0.0 33.202259 -1.454881 -1.401029 -217.194334 1800.00 CCl4,gas CCl4 CCl4 C(1)Cl(4) JA85 02.May.23 -12814.8 -22940.0 74.046 0.0 30.692990 -0.985154 -2.090591 -140.580880 1800.00 CF,gas CF CF C(1)F(1) JA85 02.May.23 53453.6 61000.0 50.916 0.0 12.353984 -0.525395 1.076018 -107.521003 1800.00 FCN,gas FCN FCN C(1)F(1)N(1) JA85 02.May.23 6999.3 8599.9 53.873 0.0 19.226251 -0.446285 1.132786 -176.856303 1800.00 COF,gas COF COF C(1)F(1)O(1) JA85 02.May.23 -43762.7 -41000.0 59.388 0.0 20.126244 -0.971961 1.563840 -212.202650 1800.00 CF2,gas CF2 CF2 C(1)F(2) JA85 02.May.23 -45801.9 -43500.0 57.560 0.0 21.002996 -1.335641 1.047576 -215.735011 1800.00 COF2,gas COF2 COF2 C(1)F(2)O(1) JA85 02.May.23 -148979.2 -152700.0 61.875 0.0 30.997265 -1.881170 1.703662 -363.851639 1800.00 CF3,gas CF3 CF3 C(1)F(3) JA85 02.May.23 -109204.6 -112400.1 63.356 0.0 31.273075 -2.137327 1.241038 -348.074430 1800.00 CIF3,gas CIF3 CIF3 C(1)F(3)I(1) JA85 02.May.23 -136498.3 -140800.0 73.525 0.0 37.321639 -2.193535 0.280264 -346.457311 1800.00 CF4,gas CF4 CF4 C(1)F(4) JA85 02.May.23 -212358.3 -223039.9 62.481 0.0 41.000475 -2.839206 1.107673 -463.588889 1800.00 CF3OF,gas CF3OF CF3OF C(1)F(4)O(1) JA85 02.May.23 -169163.7 -182800.0 77.087 0.0 46.698707 -2.958956 1.179739 -487.049636 1800.00 CF3SF5,gas CF3SF5 CF3SF5 C(1)F(8)S(1) JA85 02.May.23 -376965.1 -410385.0 90.814 0.0 77.983024 -4.532091 -2.797694 -695.895372 1800.00 CH,gas CH CH C(1)H(1) JA85 02.May.23 134021.7 142000.0 43.748 0.0 5.887400 1.852668 0.482633 0.226247 1800.00 CHCl,gas CHCl CHCl C(1)H(1)Cl(1) JA85 02.May.23 76273.7 80000.0 56.145 0.0 26.664949 -1.193235 5.282009 -403.535190 1800.00 CHClF2,gas CHClF2 CHClF2 C(1)H(1)Cl(1)F(2) JA85 02.May.23 -107657.5 -115099.9 67.153 0.0 38.091299 -1.765930 1.887830 -449.856393 1800.00 CHCl2F,gas CHCl2F CHCl2F C(1)H(1)Cl(2)F(1) JA85 02.May.23 -60410.6 -67700.0 70.091 0.0 36.707957 -1.522804 1.608703 -405.802397 1800.00 CHCl3,gas CHCl3 CHCl3 C(1)H(1)Cl(3) JA85 02.May.23 -16815.7 -24659.9 70.655 0.0 34.376395 -1.112942 0.703608 -331.951004 1800.00 CHF,gas CHF CHF C(1)H(1)F(1) JA85 02.May.23 26374.8 30000.0 53.381 0.0 17.882696 -0.021256 2.275108 -209.930384 1800.00 HCOF,gas HCOF HCOF C(1)H(1)F(1)O(1) JA85 02.May.23 -87967.0 -90000.0 58.920 0.0 30.731677 -1.297970 3.749193 -429.831554 1800.00 CHF3,gas CHF3 CHF3 C(1)H(1)F(3) JA85 02.May.23 -158361.9 -166599.9 62.060 0.0 41.884514 -2.416861 3.698451 -572.281240 1800.00 HCN,gas HCN HCN C(1)H(1)N(1) JA85 02.May.23 29810.0 32300.0 48.238 0.0 16.274625 0.658972 1.199971 -159.483283 1800.00 HNCO,gas HNCO HNCO C(1)H(1)N(1)O(1) JA85 02.May.23 -22074.6 -24300.0 56.938 0.0 24.098881 0.092755 1.485797 -259.320462 1800.00 HCO,gas HCO HCO C(1)H(1)O(1) JA85 02.May.23 6766.0 10400.1 53.692 0.0 19.816032 -0.452371 3.259862 -259.852528 1800.00 CHP,gas CHP CHP C(1)H(1)P(1) JA85 02.May.23 28494.0 35827.0 51.401 0.0 17.450026 0.272788 0.557372 -160.140928 1800.00 CH2,gas CH2 CH2 C(1)H(2) JA85 02.May.23 88251.7 92349.9 46.351 0.0 14.959328 0.952785 2.371658 -166.006218 1800.00 CH2ClF,gas CH2ClF CH2ClF C(1)H(2)Cl(1)F(1) JA85 02.May.23 -56547.6 -62599.9 63.198 0.0 39.000524 -1.330322 4.564457 -560.986938 1800.00 CH2Cl2,gas CH2Cl2 CH2Cl2 C(1)H(2)Cl(2) JA85 02.May.23 -16473.2 -22830.1 64.602 0.0 36.454771 -0.900475 3.268852 -478.181474 1800.00 CH2F2,gas CH2F2 CH2F2 C(1)H(2)F(2) JA85 02.May.23 -101117.6 -107710.1 58.962 0.0 42.002350 -1.823130 6.169018 -658.584961 1800.00 H2CO,gas H2CO H2CO C(1)H(2)O(1) JA85 02.May.23 -26271.7 -27700.0 52.330 0.0 30.698056 -0.733726 6.156217 -498.933747 1800.00 CH3,gas CH3 CH3 C(1)H(3) JA85 02.May.23 35360.9 34820.0 46.408 0.0 20.645793 1.534556 3.176855 -265.598645 1800.00 CH3Cl,gas CH3Cl CH3Cl C(1)H(3)Cl(1) JA85 02.May.23 -14375.2 -20000.0 56.015 0.0 36.826559 -0.342218 5.678786 -575.737596 1800.00 SiCH3Cl3,gas SiCH3Cl3 SiCH3Cl3 C(1)H(3)Cl(3)Si(1) JA85 02.May.23 -97891.3 -126400.1 83.926 0.0 52.446877 0.000507 2.661586 -534.639162 1500.00 CH3F,gas CH3F CH3F C(1)H(3)F(1) JA85 02.May.23 -50277.0 -56000.0 53.261 0.0 39.873224 -0.830247 7.565693 -675.659281 1800.00 SiCH3F3,gas SiCH3F3 SiCH3F3 C(1)H(3)F(3)Si(1) JA85 02.May.23 -265652.2 -294625.0 75.096 0.0 57.747370 -1.068412 3.855611 -691.449277 1500.00 CH4,gasJA85 CH4 CH4 C(1)H(4) JA85 02.May.23 -12133.8 -17895.1 44.515 0.0 35.716794 0.536150 8.174479 -629.832024 1800.00 CNI,gas CNI CNI C(1)I(1)N(1) JA85 02.May.23 47036.3 54000.0 61.506 0.0 16.956062 -0.046125 0.578583 -103.623588 1800.00 KCN,gas KCN KCN C(1)K(1)N(1) JA85 02.May.23 12805.4 19000.0 60.503 0.0 16.765460 -0.014343 0.919378 -97.025186 1800.00 CN,gas CN CN C(1)N(1) JA85 02.May.23 96796.1 104000.0 48.432 0.0 10.117540 0.300224 1.303022 -81.123261 1800.00 NaCN,gas NaCN NaCN C(1)N(1)Na(1) JA85 02.May.23 16090.6 22530.1 58.166 0.0 16.754146 -0.007299 0.802918 -97.409692 1800.00 NC101,gas NC101 NC101 C(1)N(1)O(1) JA85 02.May.23 36095.6 38099.9 55.509 0.0 21.898112 -1.056317 1.841293 -243.032684 1800.00 CNN,gas CNN CNN C(1)N(2) JA85 02.May.23 137251.0 139700.0 55.381 0.0 17.219227 0.084028 0.933623 -141.159884 1800.00 NCN,gas NCN NCN C(1)N(2) JA85 02.May.23 110943.8 113000.0 54.064 0.0 22.098865 -1.268981 1.406949 -228.380627 1800.00 CO,gasJA85 CO CO C(1)O(1) JA85 02.May.23 -32782.7 -26416.6 47.240 0.0 10.888268 -0.002353 1.605527 -98.698103 1800.00 COS,gas COS COS C(1)O(1)S(1) JA85 02.May.23 -39579.6 -33080.1 55.349 0.0 19.845950 -0.496964 0.768028 -183.727831 1800.00 CO2,gasJA85 CO2 CO2 C(1)O(2) JA85 02.May.23 -94261.2 -94054.0 51.098 0.0 21.095341 -0.654789 1.755136 -241.626050 1800.00 CP,gas CP CP C(1)P(1) JA85 02.May.23 95452.9 107527.0 51.686 0.0 12.221979 -0.545302 0.873025 -101.844913 1800.00 CS,gas CS CS C(1)S(1) JA85 02.May.23 54689.3 67000.0 50.324 0.0 12.322631 -0.558851 0.978858 -106.010213 1800.00 CS2,gas CS2 CS2 C(1)S(2) JA85 02.May.23 15969.4 27950.0 56.878 0.0 19.723100 -0.644077 0.403873 -156.686787 1800.00 SiC,gas SiC SiC C(1)Si(1) JA85 02.May.23 158568.8 172000.0 50.919 0.0 -5.541843 3.240580 -8.706485 405.945806 1800.00 Si2C,gas Si2C Si2C C(1)Si(2) JA85 02.May.23 113826.0 128000.0 57.908 0.0 18.961087 -0.579182 0.584102 -140.108396 1800.00 C2,gas C2 C2 C(2) JA85 02.May.23 186834.1 200223.9 47.653 0.0 5.815420 1.314726 1.629594 40.342220 1800.00 BeC2,gas BeC2 BeC2 C(2)Be(1) JA85 02.May.23 120910.4 135000.0 52.257 0.0 21.400947 -0.851217 2.370544 -240.460013 1800.00 C2Cl2,gas C2Cl2 C2Cl2 C(2)Cl(2) JA85 02.May.23 47430.2 50099.9 65.016 0.0 25.022417 -0.458063 0.373659 -166.174292 1800.00 C2Cl4,gas C2Cl4 C2Cl4 C(2)Cl(4) JA85 02.May.23 5169.2 -2969.9 82.080 0.0 42.181771 -1.911238 -0.164285 -321.471758 1800.00 C2Cl6,gas C2Cl6 C2Cl6 C(2)Cl(6) JA85 02.May.23 -11925.0 -32080.1 95.096 0.0 55.100971 -2.292500 -2.603727 -315.996485 1800.00 C2F2,gas C2F2 C2F2 C(2)F(2) JA85 02.May.23 2877.2 5000.0 58.332 0.0 29.990067 -1.496882 1.452833 -303.456468 1800.00 CF3CN,gas CF3CN CF3CN C(2)F(3)N(1) JA85 02.May.23 -110352.1 -118400.1 71.351 0.0 46.941502 -2.496654 1.534065 -504.868344 1800.00 C2F4,gas C2F4 C2F4 C(2)F(4) JA85 02.May.23 -149059.5 -157400.1 71.705 0.0 48.080368 -2.795128 2.198540 -526.757931 1800.00 C2F6,gas C2F6 C2F6 C(2)F(6) JA85 02.May.23 -300701.2 -321200.0 79.394 0.0 64.770925 -4.293410 -0.229064 -653.600385 1800.00 C2H,gas C2H C2H C(2)H(1) JA85 02.May.23 104691.9 114000.0 49.580 0.0 15.679644 0.770023 0.863623 -138.066864 1800.00 C2HCl,gas C2HCl C2HCl C(2)H(1)Cl(1) JA85 02.May.23 47278.0 51099.9 57.838 0.0 22.764054 0.444372 0.108690 -172.988804 1800.00 C2HF,gas C2HF C2HF C(2)H(1)F(1) JA85 02.May.23 26195.0 30000.0 55.356 0.0 23.400833 0.382151 0.551649 -200.506001 1800.00 C2H2,gas C2H2 C2H2 C(2)H(2) JA85 02.May.23 50000.0 54190.0 48.030 0.0 21.276879 1.517005 0.702776 -206.582577 1800.00 C2H4,gas C2H4 C2H4 C(2)H(4) JA85 02.May.23 16353.0 12539.9 52.421 0.0 45.878720 -0.351565 7.204656 -752.623667 1800.00 C2H4O,gas C2H4O C2H4O C(2)H(4)O(1) JA85 02.May.23 -3145.1 -12580.1 58.081 0.0 59.687162 -1.866841 8.385974 -985.900916 1800.00 (KCN)2,gas (KCN)2 (KCN)2 C(2)K(2)N(2) JA85 02.May.23 -4900.1 -2000.0 89.180 0.0 35.327789 0.011296 1.771712 -188.680264 1800.00 C2N,gas C2N C2N C(2)N(1) JA85 02.May.23 124191.0 133000.0 55.188 0.0 20.281056 -1.024150 0.310509 -162.427496 1800.00 (CN)2,gas (CN)2 (CN)2 C(2)N(2) JA85 02.May.23 71128.3 73870.0 57.735 0.0 26.186241 -0.306794 1.611806 -247.154399 1800.00 (NaCN)2,gas (NaCN)2 (NaCN)2 C(2)N(2)Na(2) JA85 02.May.23 -5028.9 -2099.9 82.959 0.0 35.325519 0.020799 1.291001 -189.995103 1800.00 C2O,gas C2O C2O C(2)O(1) JA85 02.May.23 60019.4 68500.0 55.704 0.0 18.897032 0.078202 1.187881 -171.873128 1800.00 SiC2,gas SiC2 SiC2 C(2)Si(1) JA85 02.May.23 132289.9 147000.0 56.580 0.0 19.775584 -0.720457 0.981599 -168.582740 1800.00 C3,gas C3 C3 C(3) JA85 02.May.23 180321.2 196000.0 56.703 0.0 16.448387 0.002645 3.303525 -192.220292 1800.00 C3O2,gas C3O2 C3O2 C(3)O(2) JA85 02.May.23 -26206.7 -22380.0 65.983 0.0 37.084894 -1.148677 2.549155 -406.994049 1800.00 C4,gas C4 C4 C(4) JA85 02.May.23 217366.2 232000.0 54.570 0.0 30.277582 -1.328257 1.574890 -339.323833 1800.00 Si(CH3)4,gas Si(CH3)4 Si(CH3)4 C(4)H(12)Si(1) JA85 02.May.23 -35387.9 -68500.0 86.326 0.0 125.236626 1.591398 17.728052 -1942.253777 1500.00 C4N2,gas C4N2 C4N2 C(4)N(2) JA85 02.May.23 122116.9 127500.0 69.338 0.0 42.728879 -0.837372 2.591779 -428.606392 1800.00 Ni(CO)4,gas Ni(CO)4 Ni(CO)4 C(4)Ni(1)O(4) JA85 02.May.23 -140386.7 -143780.1 99.309 0.0 60.537287 -0.807025 2.428360 -471.540293 1800.00 C5,gas C5 C5 C(5) JA85 02.May.23 218802.6 234000.0 57.833 0.0 39.114838 -1.714827 1.625005 -445.628854 1800.00 Fe(CO)5,gas Fe(CO)5 Fe(CO)5 C(5)Fe(1)O(5) JA85 02.May.23 -164724.4 -173960.1 104.992 0.0 78.938550 -1.822222 2.200847 -691.327802 1800.00 Ca,gas Ca Ca Ca(1) JA85 02.May.23 34421.6 42495.2 37.019 0.0 4.871025 0.032764 -0.030697 2.087724 1800.00 CaCl,gas CaCl CaCl Ca(1)Cl(1) JA85 02.May.23 -31301.6 -25000.0 57.734 0.0 9.067064 0.088352 -0.321005 -3.616155 1800.00 CaF,gas CaF CaF Ca(1)F(1) JA85 02.May.23 -71175.7 -65000.0 54.887 0.0 9.586143 -0.037000 -0.413476 -18.459864 1800.00 CaF2,gas CaF2 CaF2 Ca(1)F(2) JA85 02.May.23 -189596.6 -187500.0 65.439 0.0 14.816976 -0.188019 -0.906540 -25.802787 1800.00 CaOH,gas CaOH CaOH Ca(1)H(1)O(1) JA85 02.May.23 -48188.3 -46337.7 56.279 0.0 12.534214 0.927541 -1.300834 -11.776446 1800.00 Ca(OH)2,gas Ca(OH)2 Ca(OH)2 Ca(1)H(2)O(2) JA85 02.May.23 -139433.6 -145976.1 68.261 0.0 20.709674 1.930630 -2.679866 -12.323636 1800.00 CaI,gas CaI CaI Ca(1)I(1) JA85 02.May.23 -12724.7 -1205.8 62.454 0.0 8.948600 0.073294 -0.172575 -0.313500 1800.00 CaI2,gas CaI2 CaI2 Ca(1)I(2) JA85 02.May.23 -73802.6 -61700.0 78.291 0.0 14.983601 -0.016804 -0.317358 -2.242627 1800.00 CaO,gas CaO CaO Ca(1)O(1) JA85 02.May.23 5115.9 10500.0 52.514 0.0 -0.697781 3.709623 -3.578570 195.607628 1800.00 CaS,gas CaS CaS Ca(1)S(1) JA85 02.May.23 18213.7 29539.9 55.590 0.0 -9.581709 7.127443 -5.728612 382.649605 1800.00 Ca2,gas Ca2 Ca2 Ca(2) JA85 02.May.23 69253.6 81653.2 61.468 0.0 -0.003596 1.064720 0.443205 137.549301 1800.00 Cl,gas Cl Cl Cl(1) JA85 02.May.23 25168.7 28991.9 39.481 0.0 4.856211 -0.115170 -0.712015 20.488916 1800.00 CoCl,gas CoCl CoCl Cl(1)Co(1) JA85 02.May.23 38683.8 46099.9 58.719 0.0 9.008437 0.069880 -0.411672 -2.944844 1800.00 CsCl,gas CsCl CsCl Cl(1)Cs(1) JA85 02.May.23 -61631.7 -57400.1 61.202 0.0 8.960402 0.181647 -0.136806 -0.503449 1800.00 DCl,gas DCl DCl Cl(1)D(1) JA85 02.May.23 -22931.4 -22310.0 46.066 0.0 10.847733 0.053859 1.551333 -96.960457 1800.00 DOCl,gas DOCl DOCl Cl(1)D(1)O(1) JA85 02.May.23 -15397.2 -18700.0 57.420 0.0 16.607563 -0.065710 0.717293 -141.171233 1800.00 ClF,gas ClF ClF Cl(1)F(1) JA85 02.May.23 -12376.7 -12020.1 52.088 0.0 10.288554 -0.158765 -0.249683 -39.661537 1800.00 Li2ClF,gas Li2ClF Li2ClF Cl(1)F(1)Li(2) JA85 02.May.23 -179981.6 -180200.0 64.063 0.0 23.528414 -0.716372 -1.807651 -108.389178 1800.00 MgClF,gas MgClF MgClF Cl(1)F(1)Mg(1) JA85 02.May.23 -137041.8 -136000.0 62.196 0.0 15.383930 -0.301289 -0.817947 -42.372558 1800.00 SO2ClF,gas SO2ClF SO2ClF Cl(1)F(1)O(2)S(1) JA85 02.May.23 -122504.3 -133000.0 72.383 0.0 36.212079 -1.911613 0.019117 -320.781238 1800.00 ClO3F,gas ClO3F ClO3F Cl(1)F(1)O(3) JA85 02.May.23 12101.3 -5120.0 66.679 0.0 38.847402 -2.444653 0.310296 -396.921646 1800.00 POClF2,gas POClF2 POClF2 Cl(1)F(2)O(1)P(1) JA85 02.May.23 -220862.8 -232000.0 72.105 0.0 37.268736 -2.187886 -0.221687 -344.536818 1800.00 ClF3,gas ClF3 ClF3 Cl(1)F(3) JA85 02.May.23 -28412.3 -37969.9 67.304 0.0 23.234938 -0.688011 -1.949353 -96.664933 1800.00 SiClF3,gas SiClF3 SiClF3 Cl(1)F(3)Si(1) JA85 02.May.23 -306031.1 -315000.0 73.776 0.0 32.717981 -1.374986 -1.524437 -201.273415 1800.00 ClF5,gas ClF5 ClF5 Cl(1)F(5) JA85 02.May.23 -35068.1 -57000.0 74.268 0.0 37.533386 -1.177080 -3.966100 -164.623001 1800.00 SClF5,gas SClF5 SClF5 Cl(1)F(5)S(1) JA85 02.May.23 -224738.8 -248300.0 76.465 0.0 48.869682 -2.244703 -4.137513 -322.353989 1800.00 FeCl,gas FeCl FeCl Cl(1)Fe(1) JA85 02.May.23 51540.6 60000.0 61.561 0.0 8.453985 0.302158 -0.876564 27.079364 1800.00 HCl,gasJA85 HCl HCl Cl(1)H(1) JA85 02.May.23 -22777.2 -22063.1 44.670 0.0 7.294263 0.918312 0.647975 -22.651893 1800.00 HOCl,gas HOCl HOCl Cl(1)H(1)O(1) JA85 02.May.23 -14739.5 -17800.0 56.526 0.0 14.847669 0.333663 0.531798 -114.597790 1800.00 SiH3Cl,gas SiH3Cl SiH3Cl Cl(1)H(3)Si(1) JA85 02.May.23 -28511.5 -33900.1 59.933 0.0 39.410431 -1.579788 3.691304 -532.727365 1800.00 HgCl,gas HgCl HgCl Cl(1)Hg(1) JA85 02.May.23 13588.2 18750.0 62.143 0.0 9.000894 0.181642 -0.227469 -1.641194 1800.00 ICl,gas ICl ICl Cl(1)I(1) JA85 02.May.23 -1371.2 4184.0 59.170 0.0 9.098298 0.073738 -0.329101 -4.403861 1800.00 LiOCl,gas LiOCl LiOCl Cl(1)Li(1)O(1) JA85 02.May.23 -4342.0 -3400.1 61.285 0.0 18.441461 -0.874993 -0.066576 -135.621831 1800.00 MgCl,gas MgCl MgCl Cl(1)Mg(1) JA85 02.May.23 -16756.5 -10400.1 55.787 0.0 9.244510 0.049785 -0.392192 -8.569633 1800.00 ONCl,gas ONCl ONCl Cl(1)N(1)O(1) JA85 02.May.23 15797.3 12359.9 62.543 0.0 17.628653 -0.271737 0.939396 -137.160074 1800.00 NO2Cl,gas NO2Cl NO2Cl Cl(1)N(1)O(2) JA85 02.May.23 12897.9 2900.1 65.054 0.0 29.354238 -1.636357 1.359346 -305.510268 1800.00 NiCl,gas NiCl NiCl Cl(1)Ni(1) JA85 02.May.23 35627.9 43500.0 60.201 0.0 11.481766 -0.305680 -0.148342 -47.882963 1800.00 ClO,gas ClO ClO Cl(1)O(1) JA85 02.May.23 23298.8 24191.9 54.170 0.0 10.767936 -0.252749 -0.054523 -53.530516 1800.00 OTiCl,gas OTiCl OTiCl Cl(1)O(1)Ti(1) JA85 02.May.23 -59718.9 -58380.0 63.016 0.0 17.240520 -0.468237 -0.729116 -68.152628 1800.00 ClO2,gas ClO2 ClO2 Cl(1)O(2) JA85 02.May.23 29236.9 25000.0 61.479 0.0 19.029920 -0.791254 0.223118 -155.755200 1800.00 PCl,gas PCl PCl Cl(1)P(1) JA85 02.May.23 24756.0 30831.7 56.854 0.0 9.265609 0.028043 -0.397510 -9.176322 1800.00 PbCl,gas PbCl PbCl Cl(1)Pb(1) JA85 02.May.23 -2335.1 3599.9 62.049 0.0 8.296484 0.364719 -0.449506 13.047071 1800.00 SCl,gas SCl SCl Cl(1)S(1) JA85 02.May.23 30717.0 37396.0 56.722 0.0 8.069626 0.257369 -0.591962 25.819754 1800.00 S2Cl,gas S2Cl S2Cl Cl(1)S(2) JA85 02.May.23 10507.4 18776.1 69.715 0.0 14.852086 -0.195326 -0.951184 -26.800078 1800.00 SiCl,gas SiCl SiCl Cl(1)Si(1) JA85 02.May.23 39741.4 47400.1 56.843 0.0 9.215168 0.038292 -0.195357 -7.879208 1800.00 SrCl,gas SrCl SrCl Cl(1)Sr(1) JA85 02.May.23 -35660.6 -29599.9 60.297 0.0 8.979414 0.119341 -0.248783 -1.233234 1800.00 TiCl,gas TiCl TiCl Cl(1)Ti(1) JA85 02.May.23 29281.3 36900.1 59.564 0.0 12.228515 -0.393968 -0.721922 -41.633303 1800.00 WCl,gas WCl WCl Cl(1)W(1) JA85 02.May.23 123913.0 132300.0 62.594 0.0 8.054979 0.537300 -0.658633 14.647974 1800.00 ZrCl,gas ZrCl ZrCl Cl(1)Zr(1) JA85 02.May.23 41696.0 49099.9 60.781 0.0 9.692949 0.746398 0.282962 -31.890772 1800.00 CoCl2,gas CoCl2 CoCl2 Cl(2)Co(1) JA85 02.May.23 -25631.9 -22400.1 71.343 0.0 17.531961 -0.238717 0.622721 -67.222002 1800.00 (CsCl)2,gas (CsCl)2 (CsCl)2 Cl(2)Cs(2) JA85 02.May.23 -156992.4 -157700.0 91.646 0.0 19.888521 -0.003520 -0.314387 -0.467104 1800.00 POCl2F,gas POCl2F POCl2F Cl(2)F(1)O(1)P(1) JA85 02.May.23 -172471.8 -183000.0 76.573 0.0 33.035370 -1.367358 -0.941504 -218.159276 1800.00 SiH2Cl2,gas SiH2Cl2 SiH2Cl2 Cl(2)H(2)Si(1) JA85 02.May.23 -70482.8 -76599.9 68.531 0.0 35.732291 -1.223173 1.365714 -380.464451 1800.00 HgCl2,gas HgCl2 HgCl2 Cl(2)Hg(1) JA85 02.May.23 -34657.5 -34965.1 70.457 0.0 15.235004 -0.069382 -0.699101 -9.355067 1800.00 (KCl)2,gas (KCl)2 (KCl)2 Cl(2)K(2) JA85 02.May.23 -147651.5 -147620.0 84.337 0.0 19.913358 -0.008771 -0.459131 -1.163698 1800.00 (LiCl)2,gas (LiCl)2 (LiCl)2 Cl(2)Li(2) JA85 02.May.23 -143591.8 -143055.9 69.017 0.0 20.697877 -0.172977 -1.818519 -23.344495 1800.00 MoO2Cl2,gas MoO2Cl2 MoO2Cl2 Cl(2)Mo(1)O(2) JA85 02.May.23 -142816.9 -151300.0 80.733 0.0 31.362934 -1.088100 -1.096968 -163.347810 1800.00 (NaCl)2,gas (NaCl)2 (NaCl)2 Cl(2)Na(2) JA85 02.May.23 -135260.3 -135300.0 77.780 0.0 20.003005 -0.027654 -0.846339 -3.685702 1800.00 Cl2O,gas Cl2O Cl2O Cl(2)O(1) JA85 02.May.23 25111.1 21000.0 64.044 0.0 15.858594 -0.399124 -0.964417 -55.943086 1800.00 TiOCl2,gas TiOCl2 TiOCl2 Cl(2)O(1)Ti(1) JA85 02.May.23 -127866.6 -130390.1 76.721 0.0 22.009565 -0.430288 -0.974226 -62.157388 1800.00 SO2Cl2,gas SO2Cl2 SO2Cl2 Cl(2)O(2)S(1) JA85 02.May.23 -74169.0 -84800.0 74.353 0.0 34.426467 -1.569435 -0.078981 -266.974972 1800.00 WO2Cl2,gas WO2Cl2 WO2Cl2 Cl(2)O(2)W(1) JA85 02.May.23 -152878.1 -160500.0 84.591 0.0 31.081734 -1.031252 -0.860628 -155.180864 1800.00 SCl2,gas SCl2 SCl2 Cl(2)S(1) JA85 02.May.23 -6088.0 -4200.0 67.311 0.0 14.856446 -0.196357 -0.961543 -26.914517 1800.00 ClSSCl,gas ClSSCl ClSSCl Cl(2)S(2) JA85 02.May.23 -6852.1 -4000.0 78.206 0.0 24.220767 -1.016272 -0.607028 -100.815888 1500.00 SiCl2,gas SiCl2 SiCl2 Cl(2)Si(1) JA85 02.May.23 -43110.2 -40300.0 67.240 0.0 14.755838 -0.175762 -0.950663 -24.026554 1800.00 TiCl2,gas TiCl2 TiCl2 Cl(2)Ti(1) JA85 02.May.23 -58445.7 -56700.0 66.524 0.0 12.638004 0.917565 -1.553113 44.250063 1800.00 WCl2,gas WCl2 WCl2 Cl(2)W(1) JA85 02.May.23 -6825.0 -3000.0 73.952 0.0 10.301693 1.946044 -1.974306 89.668627 1800.00 ZrCl2,gas ZrCl2 ZrCl2 Cl(2)Zr(1) JA85 02.May.23 -46681.2 -44500.0 69.923 0.0 12.720662 0.900361 -1.464870 41.901494 1800.00 CoCl3,gas CoCl3 CoCl3 Cl(3)Co(1) JA85 02.May.23 -36928.3 -39099.9 79.878 0.0 17.341140 0.595437 -3.555208 80.880748 1800.00 (CuCl)3,gas (CuCl)3 (CuCl)3 Cl(3)Cu(3) JA85 02.May.23 -61473.2 -61800.0 102.659 0.0 32.200285 -0.085038 -1.549644 -11.430317 1800.00 SiCl3F,gas SiCl3F SiCl3F Cl(3)F(1)Si(1) JA85 02.May.23 -192535.9 -201000.0 80.319 0.0 28.984001 -0.632571 -1.748347 -91.778420 1800.00 FeCl3,gas FeCl3 FeCl3 Cl(3)Fe(1) JA85 02.May.23 -59236.4 -60500.0 82.267 0.0 20.141288 -0.056609 -0.991688 -7.592978 1800.00 SiHCl3,gas SiHCl3 SiHCl3 Cl(3)H(1)Si(1) JA85 02.May.23 -111113.5 -118599.9 74.980 0.0 32.103134 -0.879715 -0.498770 -228.797821 1800.00 (LiCl)3,gas (LiCl)3 (LiCl)3 Cl(3)Li(3) JA85 02.May.23 -233996.7 -240134.1 80.245 0.0 37.245076 -1.118121 -3.122414 -156.329536 1800.00 OPCl3,gas OPCl3 OPCl3 Cl(3)O(1)P(1) JA85 02.May.23 -122910.4 -133800.0 77.785 0.0 31.069277 -0.989484 -1.139048 -159.094009 1800.00 PCl3,gas PCl3 PCl3 Cl(3)P(1) JA85 02.May.23 -64438.3 -69000.0 74.494 0.0 21.171020 -0.270029 -1.647782 -36.913956 1800.00 SPCl3,gas SPCl3 SPCl3 Cl(3)P(1)S(1) JA85 02.May.23 -85983.0 -91000.0 80.628 0.0 28.506595 -0.548608 -2.174526 -76.663276 1800.00 SiCl3,gas SiCl3 SiCl3 Cl(3)Si(1) JA85 02.May.23 -90788.2 -93300.0 76.049 0.0 21.519285 -0.340984 -1.603379 -46.958699 1800.00 TiCl3,gas TiCl3 TiCl3 Cl(3)Ti(1) JA85 02.May.23 -125445.0 -128900.1 75.740 0.0 21.396894 -0.324356 -2.891304 -12.540427 1800.00 ZrCl3,gas ZrCl3 ZrCl3 Cl(3)Zr(1) JA85 02.May.23 -122866.6 -125300.0 81.104 0.0 26.048958 -1.056352 0.393459 -138.170729 1800.00 (CoCl2)2,gas (CoCl2)2 (CoCl2)2 Cl(4)Co(2) JA85 02.May.23 -79817.2 -83800.0 107.648 0.0 34.375787 -0.229353 -0.017550 -65.830730 1800.00 (FeCl2)2,gas (FeCl2)2 (FeCl2)2 Cl(4)Fe(2) JA85 02.May.23 -100513.4 -103099.9 111.019 0.0 29.573968 1.156404 -1.827624 38.247193 1800.00 (MgCl2)2,gas (MgCl2)2 (MgCl2)2 Cl(4)Mg(2) JA85 02.May.23 -221503.6 -228099.9 100.127 0.0 32.484242 -0.143843 -1.575195 -19.524667 1800.00 MoCl4,gas MoCl4 MoCl4 Cl(4)Mo(1) JA85 02.May.23 -84673.0 -92000.0 88.896 0.0 26.267101 -0.040908 -1.745603 -14.691829 1800.00 OWCl4,gas OWCl4 OWCl4 Cl(4)O(1)W(1) JA85 02.May.23 -122508.8 -137068.1 90.124 0.0 37.806873 -1.183526 -1.626633 -177.548273 1800.00 PbCl4,gas PbCl4 PbCl4 Cl(4)Pb(1) JA85 02.May.23 -117560.5 -132027.5 91.219 0.0 26.277792 -0.093276 -1.332515 -12.532638 1800.00 SiCl4,gas SiCl4 SiCl4 Cl(4)Si(1) JA85 02.May.23 -148848.9 -158400.1 79.098 0.0 28.448952 -0.539009 -2.135043 -74.778129 1800.00 TiCl4,gas TiCl4 TiCl4 Cl(4)Ti(1) JA85 02.May.23 -173704.3 -182400.1 84.821 0.0 27.176345 -0.279481 -1.815866 -38.121071 1800.00 WCl4,gas WCl4 WCl4 Cl(4)W(1) JA85 02.May.23 -73207.5 -80300.0 90.651 0.0 26.222432 -0.042210 -1.635201 -12.915334 1800.00 ZrCl4,gas ZrCl4 ZrCl4 Cl(4)Zr(1) JA85 02.May.23 -199570.5 -207930.0 87.886 0.0 26.629617 -0.166714 -1.603622 -22.507371 1800.00 MoCl5,gas MoCl5 MoCl5 Cl(5)Mo(1) JA85 02.May.23 -93565.5 -107000.0 95.070 0.0 31.490081 0.289451 -2.620170 -1.500175 1800.00 NbCl5,gas NbCl5 NbCl5 Cl(5)Nb(1) JA85 02.May.23 -154557.1 -168099.9 96.585 0.0 33.031371 -0.257956 -2.207422 -35.036213 1800.00 PCl5,gas PCl5 PCl5 Cl(5)P(1) JA85 02.May.23 -69376.4 -86086.0 87.067 0.0 34.099017 -0.478293 -3.053312 -65.535607 1800.00 TaCl5,gas TaCl5 TaCl5 Cl(5)Ta(1) JA85 02.May.23 -169531.8 -182800.0 98.703 0.0 32.832827 -0.216983 -2.099535 -29.364178 1800.00 WCl5,gas WCl5 WCl5 Cl(5)W(1) JA85 02.May.23 -85441.0 -98599.9 96.963 0.0 31.407182 0.306657 -2.511874 0.858023 1800.00 (FeCl3)2,gas (FeCl3)2 (FeCl3)2 Cl(6)Fe(2) JA85 02.May.23 -143078.6 -156400.1 128.331 0.0 44.083189 -0.076735 -1.743454 -10.282027 1800.00 MoCl6,gas MoCl6 MoCl6 Cl(6)Mo(1) JA85 02.May.23 -85176.4 -105000.0 100.300 0.0 38.580406 -0.172862 -2.437585 -23.247480 1800.00 WCl6,gas WCl6 WCl6 Cl(6)W(1) JA85 02.May.23 -97852.8 -118000.0 100.183 0.0 38.564931 -0.169653 -2.486457 -22.808671 1800.00 (WCl5)2,gas (WCl5)2 (WCl5)2 Cl(10)W(2) JA85 02.May.23 -174312.1 -207599.9 170.550 0.0 69.034476 -0.307007 -3.175937 -41.630826 1800.00 Co,gas Co Co Co(1) JA85 02.May.23 91328.2 101978.0 42.906 0.0 6.314578 0.043090 -0.792476 0.907543 1800.00 CoF2,gas CoF2 CoF2 Co(1)F(2) JA85 02.May.23 -88419.9 -85200.0 66.454 0.0 14.471977 0.277120 -0.637836 -27.669340 1800.00 Cr,gas Cr Cr Cr(1) JA85 02.May.23 84261.7 95000.0 41.661 0.0 1.489043 1.280844 -1.004992 72.632420 1800.00 CrN,gas CrN CrN Cr(1)N(1) JA85 02.May.23 112781.1 120700.0 55.103 0.0 11.370455 -0.409296 0.262038 -72.556485 1800.00 CrO,gas CrO CrO Cr(1)O(1) JA85 02.May.23 36942.4 45000.0 57.186 0.0 10.922904 -0.302182 0.018400 -58.305930 1800.00 CrO2,gas CrO2 CrO2 Cr(1)O(2) JA85 02.May.23 -20884.3 -18000.0 64.350 0.0 18.943222 -0.978200 0.340289 -149.920464 1800.00 CrO3,gas CrO3 CrO3 Cr(1)O(3) JA85 02.May.23 -65356.6 -70000.0 63.618 0.0 27.283651 -1.466130 -0.760869 -218.143769 1800.00 Cs,gas Cs Cs Cs(1) JA85 02.May.23 11838.4 18283.9 41.969 0.0 4.584269 0.133586 -0.118354 8.185385 1800.00 CsF,gas CsF CsF Cs(1)F(1) JA85 02.May.23 -89238.3 -85200.0 58.129 0.0 9.058234 0.111090 -0.299584 -3.277963 1800.00 CsOH,gas CsOH CsOH Cs(1)H(1)O(1) JA85 02.May.23 -62122.4 -62000.0 60.893 0.0 11.579346 1.129026 -0.838284 15.863993 1800.00 CsO,gas CsO CsO Cs(1)O(1) JA85 02.May.23 10167.1 15000.0 61.076 0.0 8.991983 0.166918 -0.215204 -1.397385 1800.00 Cs2,gas Cs2 Cs2 Cs(2) JA85 02.May.23 17510.3 25661.1 68.039 0.0 7.015217 -1.833781 -2.738620 98.369058 1800.00 (CsF)2,gas (CsF)2 (CsF)2 Cs(2)F(2) JA85 02.May.23 -211260.3 -212740.0 84.206 0.0 19.949014 -0.016331 -0.645213 -2.162754 1800.00 (CsOH)2,gas (CsOH)2 (CsOH)2 Cs(2)H(2)O(2) JA85 02.May.23 -154040.9 -164400.1 86.221 0.0 37.703545 -0.030022 2.749899 -362.635588 1800.00 Cs2O,gas Cs2O Cs2O Cs(2)O(1) JA85 02.May.23 -25222.3 -22000.0 76.025 0.0 14.034255 -0.026053 -0.522082 -3.489144 1800.00 Cs2SO4,gas Cs2SO4 Cs2SO4 Cs(2)O(4)S(1) JA85 02.May.23 -253609.0 -268300.0 97.152 0.0 51.795420 -2.724148 -0.423424 -418.767216 1800.00 Cu,gas Cu Cu Cu(1) JA85 02.May.23 71194.3 80688.3 39.770 0.0 4.503998 0.161378 -0.142466 9.888055 1800.00 CuF,gas CuF CuF Cu(1)F(1) JA85 02.May.23 -9551.4 -3000.0 54.134 0.0 9.714023 -0.041093 -0.396650 -22.148292 1800.00 CuF2,gas CuF2 CuF2 Cu(1)F(2) JA85 02.May.23 -66018.6 -63800.0 63.835 0.0 15.209066 -0.113040 -0.991184 -45.076528 1800.00 CuO,gas CuO CuO Cu(1)O(1) JA85 02.May.23 66153.9 73200.0 56.075 0.0 9.275197 0.063734 -0.181413 -9.690378 1800.00 Cu2,gas Cu2 Cu2 Cu(2) JA85 02.May.23 103501.7 116000.0 57.773 0.0 8.983111 0.164924 -0.197549 -1.146148 1800.00 D,gas D D D(1) JA85 02.May.23 49367.4 52992.4 29.481 0.0 4.967973 0.000000 0.000000 0.000000 1800.00 DF,gas DF DF D(1)F(1) JA85 02.May.23 -66265.3 -65849.9 42.950 0.0 7.234308 0.924883 0.625850 -21.222629 1800.00 HD,gas HD HD D(1)H(1) JA85 02.May.23 -349.7 76.5 34.370 0.0 5.139966 1.377281 -0.096972 26.657944 1800.00 HDO,gas HDO HDO D(1)H(1)O(1) JA85 02.May.23 -55731.6 -58645.1 47.684 0.0 12.794922 1.405160 2.040424 -128.032057 1800.00 ND,gas ND ND D(1)N(1) JA85 02.May.23 88349.7 89700.0 44.750 0.0 9.735984 0.377167 1.336019 -75.244180 1800.00 OD,gas OD OD D(1)O(1) JA85 02.May.23 7707.7 8748.1 45.328 0.0 8.303695 0.700052 1.121456 -44.582445 1800.00 SD,gas SD SD D(1)S(1) JA85 02.May.23 26191.4 33099.9 48.156 0.0 10.485111 0.067090 1.566576 -77.213578 1800.00 ND2,gas ND2 ND2 D(2)N(1) JA85 02.May.23 46899.1 44300.0 48.827 0.0 18.524765 -0.023254 3.250293 -240.460465 1800.00 DNND,gas DNND DNND D(2)N(2) JA85 02.May.23 57515.1 49500.0 53.559 0.0 32.159642 -1.446303 4.852403 -480.573076 1800.00 D2O,gas D2O D2O D(2)O(1) JA85 02.May.23 -56055.4 -59560.9 47.404 0.0 15.492756 0.840849 2.648058 -181.475377 1800.00 D2S,gas D2S D2S D(2)S(1) JA85 02.May.23 -8436.9 -5710.1 51.454 0.0 20.735537 -0.616144 3.252487 -270.210425 1800.00 ND3,gas ND3 ND3 D(3)N(1) JA85 02.May.23 -6210.3 -14000.0 48.741 0.0 28.561717 -0.198374 4.765355 -426.482066 1800.00 F,gas F F F(1) JA85 02.May.23 14887.4 18974.7 37.942 0.0 4.105137 0.161747 -0.220641 26.487518 1800.00 FeF,gas FeF FeF F(1)Fe(1) JA85 02.May.23 3446.0 11400.1 57.442 0.0 9.746695 -0.085995 -0.390962 -23.070214 1800.00 HF,gasJA85 HF HF F(1)H(1) JA85 02.May.23 -65642.0 -65140.1 41.534 0.0 4.655074 1.350489 -0.337190 39.524223 1800.00 (HF)2,gas (HF)2 (HF)2 F(2)H(2) JA85 02.May.23 -130127.4 -136870.0 57.086 0.0 20.315186 0.898970 0.790812 -185.649168 1800.00 H3F3,gas H3F3 H3F3 F(3)H(3) JA85 02.May.23 -195021.0 -210109.9 68.943 0.0 34.052583 1.068460 0.335058 -286.665392 1800.00 H4F4,gas H4F4 H4F4 F(4)H(4) JA85 02.May.23 -260298.8 -282940.0 83.463 0.0 46.728764 1.424421 0.427780 -382.232469 1800.00 H5F5,gas H5F5 H5F5 F(5)H(5) JA85 02.May.23 -325748.3 -356050.0 97.620 0.0 59.403411 1.780905 0.520006 -477.766940 1800.00 H6F6,gas H6F6 H6F6 F(6)H(6) JA85 02.May.23 -393988.3 -432039.9 111.477 0.0 72.077594 2.137441 0.611868 -573.287812 1800.00 H7F7,gas H7F7 H7F7 F(7)H(7) JA85 02.May.23 -456649.6 -502520.1 125.103 0.0 84.752828 2.493736 0.704216 -668.834002 1800.00 HOF,gas HOF HOF F(1)H(1)O(1) JA85 02.May.23 -20468.9 -23500.0 54.200 0.0 15.875250 0.169537 1.113265 -148.353362 1800.00 HSO3F,gas HSO3F HSO3F F(1)H(1)O(3)S(1) JA85 02.May.23 -165089.4 -180000.0 71.049 0.0 43.502883 -1.657346 0.717193 -446.550209 1800.00 SiH3F,gas SiH3F SiH3F F(1)H(3)Si(1) JA85 02.May.23 -84453.6 -90000.0 56.979 0.0 41.613569 -2.005869 4.399859 -598.568018 1800.00 HgF,gas HgF HgF F(1)Hg(1) JA85 02.May.23 -4355.9 700.0 59.363 0.0 9.308911 0.098286 -0.404812 -10.424098 1800.00 IF,gas IF IF F(1)I(1) JA85 02.May.23 -28122.8 -22647.9 56.476 0.0 9.679851 0.049456 -0.404790 -21.112700 1800.00 KF,gas KF KF F(1)K(1) JA85 02.May.23 -82414.4 -78099.9 54.162 0.0 9.170146 0.116402 -0.367391 -6.450780 1800.00 LiF,gas LiF LiF F(1)Li(1) JA85 02.May.23 -86423.8 -81450.0 47.868 0.0 10.995330 -0.268900 0.052252 -60.522831 1800.00 LiOF,gas LiOF LiOF F(1)Li(1)O(1) JA85 02.May.23 -22924.2 -22000.0 58.801 0.0 18.096559 -0.833611 -0.427326 -122.640534 1800.00 MgF,gas MgF MgF F(1)Mg(1) JA85 02.May.23 -62800.9 -56599.9 52.841 0.0 10.106178 -0.125751 -0.305499 -33.628043 1800.00 MoF,gas MoF MoF F(1)Mo(1) JA85 02.May.23 59305.4 67599.9 58.891 0.0 9.702375 -0.036445 -0.429275 -24.329716 1800.00 NF,gas NF NF F(1)N(1) JA85 02.May.23 58211.8 59500.0 51.452 0.0 11.822005 -0.439797 0.545954 -87.378689 1800.00 ONF,gas ONF ONF F(1)N(1)O(1) JA85 02.May.23 -12016.5 -15700.0 59.293 0.0 18.656187 -0.700473 0.980861 -166.862363 1800.00 NO2F,gas NO2F NO2F F(1)N(1)O(2) JA85 02.May.23 -15874.3 -26000.0 62.201 0.0 30.197038 -1.762292 1.467201 -335.241055 1800.00 FONO2,gas FONO2 FONO2 F(1)N(1)O(3) JA85 02.May.23 17606.1 2500.0 70.013 0.0 39.265521 -2.410722 1.322630 -422.571052 1800.00 NaF,gas NaF NaF F(1)Na(1) JA85 02.May.23 -74034.7 -69419.9 52.010 0.0 9.431159 0.062131 -0.416508 -13.932419 1800.00 OF,gas OF OF F(1)O(1) JA85 02.May.23 25093.0 26000.0 51.792 0.0 11.584882 -0.360163 0.385563 -79.443148 1800.00 OTiF,gas OTiF OTiF F(1)O(1)Ti(1) JA85 02.May.23 -104675.9 -103539.9 59.911 0.0 18.224394 -0.666440 -0.760259 -96.737499 1800.00 O2F,gas O2F O2F F(1)O(2) JA85 02.May.23 6379.5 3000.0 61.930 0.0 18.262917 -0.743862 0.645710 -140.877314 1800.00 PF,gas PF PF F(1)P(1) JA85 02.May.23 -18366.6 -12488.0 53.769 0.0 9.855988 0.045661 -0.323365 -33.871235 1800.00 PSF,gas PSF PSF F(1)P(1)S(1) JA85 02.May.23 -48526.3 -41173.0 66.376 0.0 17.565256 -0.728744 -0.487893 -106.980838 1800.00 PbF,gas PbF PbF F(1)Pb(1) JA85 02.May.23 -25153.9 -19184.0 59.741 0.0 8.637909 0.276617 -0.619712 3.297609 1800.00 SF,gas SF SF F(1)S(1) JA85 02.May.23 -3443.4 3099.9 53.842 0.0 9.264639 0.017239 -0.287974 -9.427979 1800.00 SiF,gas SiF SiF F(1)Si(1) JA85 02.May.23 -12322.9 -4800.0 53.964 0.0 10.659077 -0.259918 0.115673 -50.353653 1800.00 SrF,gas SrF SrF F(1)Sr(1) JA85 02.May.23 -76302.6 -70400.1 57.342 0.0 9.306529 0.031108 -0.415777 -10.505775 1800.00 TiF,gas TiF TiF F(1)Ti(1) JA85 02.May.23 -23493.3 -16000.0 56.718 0.0 12.732165 -0.538552 -0.805769 -56.093002 1800.00 WF,gas WF WF F(1)W(1) JA85 02.May.23 83956.5 92300.0 60.024 0.0 14.512842 -1.540725 -0.549784 -92.175188 1800.00 ZrF,gas ZrF ZrF F(1)Zr(1) JA85 02.May.23 12426.6 19800.0 58.254 0.0 10.240061 0.775202 0.262100 -47.648101 1800.00 FeF2,gas FeF2 FeF2 F(2)Fe(1) JA85 02.May.23 -95600.9 -93099.9 63.386 0.0 13.212890 0.314412 -4.221676 81.314580 1800.00 SiH2F2,gas SiH2F2 SiH2F2 F(2)H(2)Si(1) JA85 02.May.23 -182575.3 -189000.0 62.651 0.0 39.627331 -1.965880 2.481571 -498.424914 1800.00 HgF2,gas HgF2 HgF2 F(2)Hg(1) JA85 02.May.23 -69680.4 -70185.0 64.947 0.0 16.283720 -0.284436 -0.911145 -39.442568 1800.00 (KF)2,gas (KF)2 (KF)2 F(2)K(2) JA85 02.May.23 -205332.5 -206200.0 76.471 0.0 20.022015 -0.031646 -0.890153 -4.221915 1800.00 (LiF)2,gas (LiF)2 (LiF)2 F(2)Li(2) JA85 02.May.23 -225164.0 -225330.1 61.813 0.0 23.026300 -0.650955 -2.263494 -90.102282 1800.00 MgF2,gas MgF2 MgF2 F(2)Mg(1) JA85 02.May.23 -175199.8 -173700.0 61.307 0.0 16.240823 -0.467316 -0.572673 -67.945379 1800.00 MoF2,gas MoF2 MoF2 F(2)Mo(1) JA85 02.May.23 -41788.7 -38900.1 64.993 0.0 14.868924 0.014861 -1.062185 -0.039129 1800.00 NF2,gas NF2 NF2 F(2)N(1) JA85 02.May.23 13566.4 10099.9 59.739 0.0 19.455558 -1.081686 0.168762 -164.798673 1800.00 FNNF,gas FNNF FNNF F(2)N(2) JA85 02.May.23 25990.7 16400.1 62.096 0.0 30.079025 -1.898625 0.500505 -313.634072 1800.00 FNNF,gas FNNF FNNF F(2)N(2) JA85 02.May.23 28787.8 19400.1 62.777 0.0 29.243619 -1.672820 1.019377 -295.778363 1800.00 (NaF)2,gas (NaF)2 (NaF)2 F(2)Na(2) JA85 02.May.23 -200993.5 -202300.0 68.682 0.0 21.018863 -0.239493 -1.909483 -32.484956 1800.00 OF2,gas OF2 OF2 F(2)O(1) JA85 02.May.23 9986.4 5859.9 59.144 0.0 18.048700 -0.824310 -0.402932 -121.216860 1800.00 OSF2,gas OSF2 OSF2 F(2)O(1)S(1) JA85 02.May.23 -125846.6 -130000.0 66.714 0.0 27.022521 -1.359965 -0.410756 -216.361229 1800.00 OSiF2,gas OSiF2 OSiF2 F(2)O(1)Si(1) JA85 02.May.23 -227227.8 -231000.0 64.830 0.0 28.528637 -1.624098 0.064736 -264.372450 1800.00 OTiF2,gas OTiF2 OTiF2 F(2)O(1)Ti(1) JA85 02.May.23 -217384.1 -221050.0 68.040 0.0 23.992573 -0.833051 -1.639693 -119.451616 1800.00 SO2F2,gas SO2F2 SO2F2 F(2)O(2)S(1) JA85 02.May.23 -170157.3 -181300.0 67.788 0.0 38.356021 -2.315433 0.353557 -386.135262 1800.00 PF2,gas PF2 PF2 F(2)P(1) JA85 02.May.23 -118056.4 -116696.0 62.848 0.0 17.508738 -0.720496 -0.482491 -105.007846 1800.00 PbF2,gas PbF2 PbF2 F(2)Pb(1) JA85 02.May.23 -105789.9 -104000.0 69.955 0.0 14.892773 -0.203637 -0.925912 -27.971942 1800.00 SF2,gas SF2 SF2 F(2)S(1) JA85 02.May.23 -72528.9 -70900.1 61.592 0.0 17.352894 -0.691117 -0.554889 -100.277514 1800.00 FSSF,gas FSSF FSSF F(2)S(2) JA85 02.May.23 -82346.8 -80409.9 70.287 0.0 22.963135 -0.632688 -1.658062 -88.823965 1800.00 SSF2,gas SSF2 SSF2 F(2)S(2) JA85 02.May.23 -97787.5 -95940.0 69.987 0.0 23.809829 -0.802349 -1.717242 -113.517679 1800.00 SiF2,gas SiF2 SiF2 F(2)Si(1) JA85 02.May.23 -142991.9 -140500.0 61.324 0.0 17.707223 -0.757493 -0.381062 -111.079283 1800.00 SrF2,gas SrF2 SrF2 F(2)Sr(1) JA85 02.May.23 -185468.0 -183099.9 69.722 0.0 14.430592 -0.108579 -0.785311 -14.738751 1800.00 TiF2,gas TiF2 TiF2 F(2)Ti(1) JA85 02.May.23 -166077.7 -164500.0 61.111 0.0 13.563002 0.727383 -1.949110 17.758572 1800.00 ZrF2,gas ZrF2 ZrF2 F(2)Zr(1) JA85 02.May.23 -136376.9 -133400.1 67.742 0.0 12.916311 0.657268 -1.737449 7.702435 1800.00 FeF3,gas FeF3 FeF3 F(3)Fe(1) JA85 02.May.23 -194256.9 -196200.0 72.714 0.0 23.734625 -0.781208 -1.221847 -111.933503 1800.00 SiHF3,gas SiHF3 SiHF3 F(3)H(1)Si(1) JA85 02.May.23 -279084.8 -287000.0 66.269 0.0 37.427010 -1.888970 0.814852 -390.748310 1800.00 (LiF)3,gas (LiF)3 (LiF)3 F(3)Li(3) JA85 02.May.23 -357392.9 -362620.0 76.025 0.0 36.966119 -1.058484 -3.182006 -148.576702 1800.00 MoF3,gas MoF3 MoF3 F(3)Mo(1) JA85 02.May.23 -142476.1 -145099.9 70.738 0.0 21.890413 0.304094 -1.533471 -72.914194 1800.00 NF3,gas NF3 NF3 F(3)N(1) JA85 02.May.23 -21649.6 -31570.0 62.326 0.0 28.170904 -1.642862 -0.731742 -244.151281 1800.00 NF3O,gas NF3O NF3O F(3)N(1)O(1) JA85 02.May.23 -23032.7 -39000.0 66.561 0.0 36.211672 -1.888574 -0.617597 -323.969396 1800.00 POF3,gas POF3 POF3 F(3)O(1)P(1) JA85 02.May.23 -288198.9 -299772.9 68.215 0.0 37.387425 -2.184849 -0.001810 -350.908452 1800.00 PF3,gas PF3 PF3 F(3)P(1) JA85 02.May.23 -223928.3 -229072.9 65.264 0.0 26.082446 -1.241459 -1.072358 -181.459562 1800.00 PSF3,gas PSF3 PSF3 F(3)P(1)S(1) JA85 02.May.23 -235530.8 -241173.0 71.257 0.0 34.470184 -1.710383 -1.307595 -254.003629 1800.00 SF3,gas SF3 SF3 F(3)S(1) JA85 02.May.23 -116659.4 -120227.1 68.397 0.0 23.842975 -0.805421 -1.708449 -114.849523 1800.00 SiF3,gas SiF3 SiF3 F(3)Si(1) JA85 02.May.23 -256505.3 -259400.1 67.491 0.0 26.405906 -1.292208 -0.586916 -192.332373 1800.00 TiF3,gas TiF3 TiF3 F(3)Ti(1) JA85 02.May.23 -281000.0 -284099.9 69.656 0.0 24.045219 -0.853027 -2.613592 -89.974367 1800.00 ZrF3,gas ZrF3 ZrF3 F(3)Zr(1) JA85 02.May.23 -261541.1 -264200.0 73.074 0.0 28.103465 -1.476179 -0.031001 -197.265614 1800.00 (MgF2)2,gas (MgF2)2 (MgF2)2 F(4)Mg(2) JA85 02.May.23 -401158.0 -410700.0 80.548 0.0 35.200757 -0.701265 -3.269234 -97.438537 1800.00 MoF4,gas MoF4 MoF4 F(4)Mo(1) JA85 02.May.23 -219000.5 -226500.0 78.619 0.0 30.868342 -1.016011 -1.578956 -145.859730 1800.00 MoF4O,gas MoF4O MoF4O F(4)Mo(1)O(1) JA85 02.May.23 -285310.5 -300000.0 79.019 0.0 39.628159 -1.571393 -2.538111 -228.336392 1800.00 N2F4,gas N2F4 N2F4 F(4)N(2) JA85 02.May.23 19092.5 -2000.0 71.986 0.0 46.844691 -2.975323 -1.279206 -443.139443 1800.00 WF4O,gas WF4O WF4O F(4)O(1)W(1) JA85 02.May.23 -304772.9 -319460.1 79.996 0.0 39.987433 -1.642482 -2.484018 -238.913257 1800.00 PbF4,gas PbF4 PbF4 F(4)Pb(1) JA85 02.May.23 -261154.4 -270900.1 79.733 0.0 28.246559 -0.498882 -2.127793 -68.834047 1800.00 SF4,gas SF4 SF4 F(4)S(1) JA85 02.May.23 -172566.9 -182400.1 71.617 0.0 32.427973 -1.329586 -2.158948 -191.525403 1800.00 ZrF4,gas ZrF4 ZrF4 F(4)Zr(1) JA85 02.May.23 -391097.5 -400000.0 76.366 0.0 29.578589 -0.767349 -2.007633 -107.525285 1800.00 IF5,gas IF5 IF5 F(5)I(1) JA85 02.May.23 -184423.0 -200840.1 79.986 0.0 36.502816 -0.967798 -3.419596 -134.843407 1800.00 MoF5,gas MoF5 MoF5 F(5)Mo(1) JA85 02.May.23 -283308.6 -296700.0 83.092 0.0 37.706796 -1.386433 -4.103277 -141.355551 1800.00 PF5,gas PF5 PF5 F(5)P(1) JA85 02.May.23 -363454.8 -381072.9 71.895 0.0 44.115179 -2.444321 -1.963094 -361.905359 1800.00 SF5,gas SF5 SF5 F(5)S(1) JA85 02.May.23 -200429.5 -217124.0 72.837 0.0 39.810691 -1.591593 -3.959859 -233.233874 1800.00 MoF6,gas MoF6 MoF6 F(6)Mo(1) JA85 02.May.23 -351891.0 -372289.9 83.822 0.0 45.024920 -1.480665 -3.328533 -209.538247 1800.00 SF6,gas SF6 SF6 F(6)S(1) JA85 02.May.23 -266838.2 -291700.0 69.679 0.0 51.584177 -2.779051 -3.860379 -402.522147 1800.00 WF6,gas WF6 WF6 F(6)W(1) JA85 02.May.23 -390129.3 -411500.0 81.531 0.0 44.944506 -1.465728 -3.653108 -207.069831 1800.00 IF7,gas IF7 IF7 F(7)I(1) JA85 02.May.23 -199764.3 -229700.0 83.112 0.0 51.180116 -1.531126 -5.548132 -214.022814 1800.00 (MoF5)2,gas (MoF5)2 (MoF5)2 F(10)Mo(2) JA85 02.May.23 -606348.2 -644800.0 127.044 0.0 81.121996 -2.764884 -6.229106 -390.551970 1800.00 S2F10,gas S2F10 S2F10 F(10)S(2) JA85 02.May.23 -444864.0 -493400.1 94.872 0.0 93.134496 -5.640970 -7.315456 -709.147315 1800.00 (MoF5)3,gas (MoF5)3 (MoF5)3 F(15)Mo(3) JA85 02.May.23 -907574.1 -971700.0 168.940 0.0 123.672997 -4.147861 -9.448487 -585.911212 1800.00 Fe,gas Fe Fe Fe(1) JA85 02.May.23 88385.3 99300.0 43.138 0.0 0.146718 1.228282 -1.811955 132.162965 1800.00 Fe(OH)2,gas Fe(OH)2 Fe(OH)2 Fe(1)H(2)O(2) JA85 02.May.23 -73294.9 -79000.0 67.660 0.0 28.476295 0.485792 -1.551416 -168.332458 1800.00 FeI2,gas FeI2 FeI2 Fe(1)I(2) JA85 02.May.23 6310.9 21000.0 83.556 0.0 12.656894 1.224869 -0.673370 39.405597 1800.00 FeO,gas FeO FeO Fe(1)O(1) JA85 02.May.23 52017.0 60000.0 57.821 0.0 10.571007 -0.210564 -0.101578 -50.047429 1800.00 FeS,gas FeS FeS Fe(1)S(1) JA85 02.May.23 74864.7 88615.4 60.312 0.0 9.199526 0.084016 -0.499918 -9.343927 1800.00 (FeI2)2,gas (FeI2)2 (FeI2)2 Fe(2)I(4) JA85 02.May.23 -16281.3 2000.0 129.893 0.0 28.874681 1.479024 -0.922605 53.490677 1800.00 Ga,gas Ga Ga Ga(1) JA85 02.May.23 55864.2 65000.0 40.402 0.0 -0.186539 0.838404 -3.361716 168.475100 1800.00 H,gas H H H(1) JA85 02.May.23 48584.6 52103.0 27.418 0.0 4.967973 0.000000 0.000000 0.000000 1800.00 HgH,gas HgH HgH H(1)Hg(1) JA85 02.May.23 51417.8 57000.0 52.511 0.0 12.331880 -0.127598 0.998410 -107.752005 1800.00 HI,gas HI HI H(1)I(1) JA85 02.May.23 372.8 6300.0 49.376 0.0 10.188244 0.246067 1.433093 -84.287980 1800.00 SiHI3,gas SiHI3 SiHI3 H(1)I(3)Si(1) JA85 02.May.23 -26111.4 -17800.0 89.629 0.0 30.140400 -0.504278 -0.142949 -168.771441 1800.00 KH,gas KH KH H(1)K(1) JA85 02.May.23 24553.3 29400.1 47.329 0.0 11.286050 -0.233319 0.206135 -69.750935 1800.00 KOH,gas KOH KOH H(1)K(1)O(1) JA85 02.May.23 -55870.5 -55599.9 56.496 0.0 11.742681 1.095128 -0.990079 11.224489 1800.00 LiH,gas LiH LiH H(1)Li(1) JA85 02.May.23 28159.7 33609.9 40.848 0.0 12.480651 -0.397061 1.196682 -114.026522 1800.00 LiOH,gas LiOH LiOH H(1)Li(1)O(1) JA85 02.May.23 -56973.5 -56000.0 50.349 0.0 12.305508 0.972219 -1.116663 -5.402375 1800.00 MgH,gas MgH MgH H(1)Mg(1) JA85 02.May.23 33616.9 40400.1 46.176 0.0 12.508789 -0.392368 1.332578 -117.738876 1800.00 MgOH,gas MgOH MgOH H(1)Mg(1)O(1) JA85 02.May.23 -41221.1 -39377.4 54.125 0.0 13.184783 0.795489 -1.213634 -30.636932 1800.00 NH,gas NH NH H(1)N(1) JA85 02.May.23 88567.2 90000.0 43.321 0.0 6.347752 1.142461 0.341580 -1.537882 1800.00 HNO,gas HNO HNO H(1)N(1)O(1) JA85 02.May.23 26863.8 23800.0 52.754 0.0 18.970233 -0.331257 2.756439 -236.097867 1800.00 HONO-CIS,gas HONO HONO H(1)N(1)O(2) JA85 02.May.23 -10011.5 -18340.1 59.612 0.0 26.613005 -0.609013 1.828853 -304.734899 1800.00 HONO-TRA,gas HONO HONO H(1)N(1)O(2) JA85 02.May.23 -10500.5 -18840.1 59.575 0.0 25.722453 -0.445774 1.463758 -280.248356 1800.00 HONO2,gas HONO2 HONO2 H(1)N(1)O(3) JA85 02.May.23 -17672.3 -32099.9 63.671 0.0 37.868844 -1.576495 2.354425 -471.613699 1800.00 NaH,gas NaH NaH H(1)Na(1) JA85 02.May.23 24598.2 29700.0 45.026 0.0 11.997236 -0.338880 0.672323 -93.578147 1800.00 NaOH,gas NaOH NaOH H(1)Na(1)O(1) JA85 02.May.23 -47911.8 -47265.1 54.599 0.0 11.701972 1.097893 -1.033018 12.072929 1800.00 OH,gas OH OH H(1)O(1) JA85 02.May.23 8192.4 9318.1 43.907 0.0 5.204188 1.313159 0.076455 25.817178 1800.00 SrOH,gas SrOH SrOH H(1)O(1)Sr(1) JA85 02.May.23 -50752.2 -49120.0 58.918 0.0 12.127702 1.013481 -1.270703 -0.246391 1800.00 HOO,gas HOO HOO H(1)O(2) JA85 02.May.23 3448.9 500.0 54.758 0.0 15.884441 0.451327 1.482896 -161.405996 1800.00 PH,gas PH PH H(1)P(1) JA85 02.May.23 54191.9 60599.9 46.927 0.0 9.305801 0.576157 1.203778 -66.331473 1800.00 PbH,gas PbH PbH H(1)Pb(1) JA85 02.May.23 49991.6 56450.0 52.762 0.0 11.675137 -0.092707 1.199299 -102.781193 1800.00 HS,gas HS HS H(1)S(1) JA85 02.May.23 25157.7 33300.0 46.756 0.0 7.309570 0.897981 0.937975 -14.621323 1800.00 SiH,gas SiH SiH H(1)Si(1) JA85 02.May.23 81909.2 90024.4 47.333 0.0 11.267816 -0.021580 1.777294 -104.458186 1800.00 ZrH,gas ZrH ZrH H(1)Zr(1) JA85 02.May.23 115422.6 123400.1 51.663 0.0 12.465617 -0.456549 1.188374 -113.480735 1800.00 SiH2I2,gas SiH2I2 SiH2I2 H(2)I(2)Si(1) JA85 02.May.23 -13457.9 -9099.9 78.106 0.0 33.936677 -0.872794 1.346540 -326.775584 1800.00 (KOH)2,gas (KOH)2 (KOH)2 H(2)K(2)O(2) JA85 02.May.23 -146725.1 -156500.0 78.393 0.0 37.777085 -0.045519 2.505182 -364.706908 1800.00 (LiOH)2,gas (LiOH)2 (LiOH)2 H(2)Li(2)O(2) JA85 02.May.23 -161149.4 -170000.0 64.482 0.0 39.167625 -0.335077 1.196813 -404.167016 1800.00 Mg(OH)2,gas Mg(OH)2 Mg(OH)2 H(2)Mg(1)O(2) JA85 02.May.23 -129586.5 -136800.0 63.879 0.0 22.381541 1.600375 -2.393963 -61.567046 1800.00 O2Mo(OH)2,gas O2Mo(OH)2 O2Mo(OH)2 H(2)Mo(1)O(4) JA85 02.May.23 -188153.4 -203400.1 84.995 0.0 46.409727 -0.942546 0.214002 -371.125261 1800.00 NH2,gas NH2 NH2 H(2)N(1) JA85 02.May.23 47764.3 45500.0 46.536 0.0 12.254163 1.523692 2.028926 -119.936805 1800.00 HNNH,gas HNNH HNNH H(2)N(2) JA85 02.May.23 58288.7 50900.1 52.247 0.0 27.756706 -0.245684 4.570654 -415.469759 1800.00 (NaOH)2,gas (NaOH)2 (NaOH)2 H(2)Na(2)O(2) JA85 02.May.23 -135840.8 -145200.0 73.469 0.0 37.947600 -0.081211 2.150887 -369.523809 1800.00 H2O,gasJA85 H2O H2O H(2)O(1) JA85 02.May.23 -54632.4 -57797.8 45.132 0.0 9.680902 2.071256 1.241950 -63.075256 1800.00 HOOH,gas HOOH HOOH H(2)O(2) JA85 02.May.23 -25202.0 -32530.1 55.686 0.0 19.908584 0.558624 0.162107 -172.030145 1500.00 Sr(OH)2,gas Sr(OH)2 Sr(OH)2 H(2)O(2)Sr(1) JA85 02.May.23 -136236.4 -142398.9 72.907 0.0 20.086425 2.059113 -2.487245 5.492798 1800.00 O2S(OH)2,gas O2S(OH)2 O2S(OH)2 H(2)O(4)S(1) JA85 02.May.23 -156158.2 -175700.0 71.414 0.0 49.110209 -1.087502 1.105691 -518.668935 1800.00 O2W(OH)2,gas O2W(OH)2 O2W(OH)2 H(2)O(4)W(1) JA85 02.May.23 -200706.5 -216500.0 84.130 0.0 48.489199 -1.310544 0.482532 -416.673235 1800.00 PH2,gas PH2 PH2 H(2)P(1) JA85 02.May.23 28914.7 30099.9 50.825 0.0 18.355629 -0.060781 3.022715 -231.155172 1800.00 H2S,gasJA85 H2S H2S H(2)S(1) JA85 02.May.23 -7965.8 -4900.1 49.177 0.0 16.361634 0.647756 2.924679 -201.116939 1800.00 SiH3I,gas SiH3I SiH3I H(3)I(1)Si(1) JA85 02.May.23 -365.4 -500.0 64.776 0.0 38.253975 -1.356829 3.570787 -497.843014 1800.00 NH3,gas NH3 NH3 H(3)N(1) JA85 02.May.23 -3911.8 -10969.9 46.074 0.0 20.150556 1.834883 3.557058 -278.943764 1800.00 PH3,gas PH3 PH3 H(3)P(1) JA85 02.May.23 7383.6 5469.9 50.249 0.0 31.024536 -0.932636 5.489196 -483.577081 1800.00 N2H4,gas N2H4 N2H4 H(4)N(2) JA85 02.May.23 38057.4 22789.9 57.055 0.0 38.055927 0.913936 3.144715 -513.076009 1800.00 SiH4,gas SiH4 SiH4 H(4)Si(1) JA85 02.May.23 13582.0 8200.0 48.913 0.0 43.002432 -1.922235 6.520787 -681.745480 1800.00 Hf,gas Hf Hf Hf(1) JA85 02.May.23 137585.8 147800.0 44.669 0.0 8.758812 0.572959 1.933228 -105.179472 1800.00 Hg,gasJA85 Hg Hg Hg(1) JA85 02.May.23 7619.5 14670.2 41.819 0.0 4.967973 0.000000 0.000000 0.000000 1800.00 HgI,gas HgI HgI Hg(1)I(1) JA85 02.May.23 21449.6 31900.1 67.101 0.0 8.943378 0.601544 -0.051626 -0.032894 1800.00 HgI2,gas HgI2 HgI2 Hg(1)I(2) JA85 02.May.23 -14119.0 -3854.9 80.355 0.0 14.934607 -0.006546 -0.245178 -0.856033 1800.00 HgO,gas HgO HgO Hg(1)O(1) JA85 02.May.23 5684.5 10000.0 57.161 0.0 9.939801 -0.097244 -0.350399 -28.722632 1800.00 I,gas I I I(1) JA85 02.May.23 16772.0 25516.7 43.209 0.0 4.470508 0.184930 -0.142203 10.349450 1800.00 KI,gas KI KI I(1)K(1) JA85 02.May.23 -39658.7 -30000.0 61.731 0.0 8.953864 0.193686 -0.107547 -0.316296 1800.00 LiI,gas LiI LiI I(1)Li(1) JA85 02.May.23 -32090.1 -21750.0 55.512 0.0 9.327962 0.089087 -0.408248 -10.965295 1800.00 MgI,gas MgI MgI I(1)Mg(1) JA85 02.May.23 -5654.4 5882.9 60.384 0.0 9.017149 0.118778 -0.252776 -2.106525 1800.00 MoI,gas MoI MoI I(1)Mo(1) JA85 02.May.23 105496.9 119200.0 66.676 0.0 8.628636 0.240248 -0.224730 6.630277 1800.00 ONI,gas ONI ONI I(1)N(1)O(1) JA85 02.May.23 24910.9 26800.0 67.629 0.0 17.276693 -0.443334 1.116501 -124.154831 1800.00 PbI,gas PbI PbI I(1)Pb(1) JA85 02.May.23 14545.4 25750.0 66.944 0.0 8.244634 0.369834 -0.287631 14.579710 1800.00 SiI,gas SiI SiI I(1)Si(1) JA85 02.May.23 62348.9 74959.1 60.673 0.0 6.508435 0.540291 -1.733193 79.556545 1800.00 SrI,gas SrI SrI I(1)Sr(1) JA85 02.May.23 -18579.3 -7288.2 65.060 0.0 8.906918 0.165696 -0.108920 0.711403 1800.00 TiI,gas TiI TiI I(1)Ti(1) JA85 02.May.23 52673.5 65500.0 64.251 0.0 12.105225 -0.322360 -0.563511 -38.138128 1800.00 ZrI,gas ZrI ZrI I(1)Zr(1) JA85 02.May.23 128554.3 141300.0 65.919 0.0 8.962450 0.213852 -0.148220 -0.569328 1800.00 I2,gas I2 I2 I(2) JA85 02.May.23 4618.8 14919.0 62.305 0.0 5.109212 1.590986 -1.228751 79.280671 1800.00 (KI)2,gas (KI)2 (KI)2 I(2)K(2) JA85 02.May.23 -111609.5 -100900.1 94.592 0.0 19.878322 -0.001467 -0.184742 -0.173287 1800.00 (LiI)2,gas (LiI)2 (LiI)2 I(2)Li(2) JA85 02.May.23 -97639.1 -86500.0 79.022 0.0 20.291392 -0.088166 -1.251982 -11.828883 1800.00 MgI2,gas MgI2 MgI2 I(2)Mg(1) JA85 02.May.23 -50319.8 -38300.0 75.882 0.0 15.128624 -0.046912 -0.442405 -6.361933 1800.00 MoI2,gas MoI2 MoI2 I(2)Mo(1) JA85 02.May.23 47736.9 61599.9 81.092 0.0 12.643002 -0.002220 -2.318677 117.975086 1800.00 PbI2,gas PbI2 PbI2 I(2)Pb(1) JA85 02.May.23 -13488.8 -760.0 85.935 0.0 13.918297 -0.001795 -0.119956 -0.216666 1800.00 SiI2,gas SiI2 SiI2 I(2)Si(1) JA85 02.May.23 8845.1 22099.9 76.714 0.0 14.136799 -0.047394 -0.620909 -6.396696 1800.00 SrI2,gas SrI2 SrI2 I(2)Sr(1) JA85 02.May.23 -77651.5 -65700.0 81.155 0.0 14.925065 -0.004457 -0.190973 -0.594294 1800.00 TiI2,gas TiI2 TiI2 I(2)Ti(1) JA85 02.May.23 -17296.6 -4700.0 77.360 0.0 12.371935 0.973105 -1.065810 51.785349 1800.00 ZrI2,gas ZrI2 ZrI2 I(2)Zr(1) JA85 02.May.23 -29451.0 -15928.1 82.405 0.0 13.927620 -0.003607 -0.193871 -0.490785 1800.00 MoI3,gas MoI3 MoI3 I(3)Mo(1) JA85 02.May.23 29397.2 43700.0 96.446 0.0 19.311881 0.834055 -0.106255 0.952206 1800.00 SiI3,gas SiI3 SiI3 I(3)Si(1) JA85 02.May.23 -4762.2 8440.2 90.417 0.0 20.291840 -0.088034 -1.007056 -11.859980 1800.00 TiI3,gas TiI3 TiI3 I(3)Ti(1) JA85 02.May.23 -48526.5 -35900.1 91.339 0.0 19.888385 -0.013592 -2.095697 30.600929 1800.00 ZrI3,gas ZrI3 ZrI3 I(3)Zr(1) JA85 02.May.23 -66161.3 -53000.0 95.071 0.0 19.924541 -0.011110 -0.461846 -1.479462 1800.00 MoI4,gas MoI4 MoI4 I(4)Mo(1) JA85 02.May.23 16123.6 29800.0 108.225 0.0 25.879791 -0.004448 -0.643646 -1.574867 1800.00 PbI4,gas PbI4 PbI4 I(4)Pb(1) JA85 02.May.23 -65706.0 -53648.9 111.440 0.0 25.858962 -0.005532 -0.362037 -0.705217 1800.00 SiI4,gas SiI4 SiI4 I(4)Si(1) JA85 02.May.23 -38182.4 -26400.1 99.534 0.0 26.411079 -0.120980 -1.241106 -16.324345 1800.00 TiI4,gas TiI4 TiI4 I(4)Ti(1) JA85 02.May.23 -78386.2 -66270.1 103.507 0.0 25.955172 -0.025725 -0.740737 -3.417431 1800.00 ZrI4,gas ZrI4 ZrI4 I(4)Zr(1) JA85 02.May.23 -99099.7 -86599.9 106.731 0.0 25.941903 -0.022884 -0.677536 -3.046770 1800.00 K,gas K K K(1) JA85 02.May.23 14454.1 21271.5 38.322 0.0 4.846652 0.041848 -0.037665 2.594653 1800.00 KO,gas KO KO K(1)O(1) JA85 02.May.23 11956.0 17000.0 56.890 0.0 9.055409 0.203170 -0.295393 -3.192663 1800.00 K2,gas K2 K2 K(2) JA85 02.May.23 20984.9 29560.9 59.677 0.0 14.545981 -3.458266 0.066810 -78.519181 1800.00 K2SO4,gas K2SO4 K2SO4 K(2)O(4)S(1) JA85 02.May.23 -246853.5 -261500.0 87.512 0.0 51.752204 -2.717290 -0.746222 -417.319344 1800.00 Li,gas Li Li Li(1) JA85 02.May.23 30256.7 38073.6 33.169 0.0 4.932906 0.011833 -0.011121 0.755572 1800.00 LiN,gas LiN LiN Li(1)N(1) JA85 02.May.23 74060.2 80000.0 49.772 0.0 10.017018 -0.021682 -0.331183 -31.007340 1800.00 LiON,gas LiON LiON Li(1)N(1)O(1) JA85 02.May.23 41726.6 43000.0 58.636 0.0 18.385537 -0.813172 0.482601 -139.459718 1800.00 LiONa,gas LiONa LiONa Li(1)Na(1)O(1) JA85 02.May.23 -30226.6 -25000.0 61.295 0.0 18.580417 -0.917468 -0.028696 -138.099958 1800.00 LiO,gas LiO LiO Li(1)O(1) JA85 02.May.23 14448.9 20099.9 50.421 0.0 10.219554 -0.119864 -0.270460 -36.976255 1800.00 Li2,gas Li2 Li2 Li(2) JA85 02.May.23 41708.4 51601.3 47.084 0.0 15.332738 -1.980455 1.458751 -133.360805 1800.00 Li2O,gas Li2O Li2O Li(2)O(1) JA85 02.May.23 -44771.7 -39900.1 54.758 0.0 18.686039 -0.747089 -0.119591 -111.423255 1800.00 (LiO)2,gas (LiO)2 (LiO)2 Li(2)O(2) JA85 02.May.23 -58730.2 -58000.0 65.383 0.0 20.761605 -0.185547 -1.661800 -25.218258 1800.00 Li2SO4,gas Li2SO4 Li2SO4 Li(2)O(4)S(1) JA85 02.May.23 -236337.2 -249000.0 77.156 0.0 53.073270 -2.970362 -1.280911 -457.112064 1800.00 Mg,gas Mg Mg Mg(1) JA85 02.May.23 26893.4 35157.7 35.528 0.0 4.966878 0.000353 -0.000364 0.023980 1800.00 MgN,gas MgN MgN Mg(1)N(1) JA85 02.May.23 62133.4 69000.0 53.737 0.0 10.022746 -0.102183 -0.329425 -31.162929 1800.00 MgO,gas MgO MgO Mg(1)O(1) JA85 02.May.23 8340.1 13900.1 50.973 0.0 53.777905 -11.323896 12.335516 -975.729095 1800.00 MgS,gas MgS MgS Mg(1)S(1) JA85 02.May.23 23254.5 34710.1 53.892 0.0 47.541113 -10.790638 7.905622 -777.784073 1800.00 Mg2,gas Mg2 Mg2 Mg(2) JA85 02.May.23 56284.7 68744.0 57.406 0.0 4.845689 0.038917 0.705086 2.682242 1800.00 Mn,gas Mn Mn Mn(1) JA85 02.May.23 57602.1 67700.0 41.519 0.0 4.952361 0.005224 -0.004996 0.337408 1800.00 Mo,gas Mo Mo Mo(1) JA85 02.May.23 146572.7 157500.0 43.487 0.0 4.491447 0.165537 -0.146526 10.160309 1800.00 MoO,gas MoO MoO Mo(1)O(1) JA85 02.May.23 66440.7 74321.0 57.783 0.0 9.167128 0.038043 0.006046 -9.956854 1800.00 MoO2,gas MoO2 MoO2 Mo(1)O(2) JA85 02.May.23 -5068.4 -1987.1 66.202 0.0 18.157976 -0.825757 -0.071967 -125.916601 1800.00 MoO3,gas MoO3 MoO3 Mo(1)O(3) JA85 02.May.23 -79064.1 -82800.0 67.853 0.0 26.750288 -1.354538 -0.376663 -203.063951 1800.00 N,gas N N N(1) JA85 02.May.23 108876.7 112973.9 36.640 0.0 4.966906 0.000347 -0.000353 0.023321 1800.00 NO,gas NO NO N(1)O(1) JA85 02.May.23 20697.9 21580.1 50.372 0.0 11.688417 -0.229799 1.756817 -111.307720 1800.00 NO2,gasJA85 NO2 NO2 N(1)O(2) JA85 02.May.23 12251.0 7909.9 57.370 0.0 22.126499 -1.365771 2.464779 -270.313079 1800.00 NO3,gas NO3 NO3 N(1)O(3) JA85 02.May.23 27753.6 17000.0 60.377 0.0 31.821786 -2.313690 0.637472 -357.004621 1800.00 PN,gas PN PN N(1)P(1) JA85 02.May.23 19751.7 25043.0 50.463 0.0 12.394656 -0.563709 1.069351 -109.329514 1800.00 NS,gas NS NS N(1)S(1) JA85 02.May.23 56285.4 63000.0 53.080 0.0 11.921726 -0.481420 1.058130 -92.791877 1800.00 SiN,gas SiN SiN N(1)Si(1) JA85 02.May.23 81718.2 89000.0 51.819 0.0 8.304420 0.969754 -0.300182 -18.446923 1800.00 Si2N,gas Si2N Si2N N(1)Si(2) JA85 02.May.23 86232.1 95000.0 61.302 0.0 18.130481 -0.635949 -0.461068 -95.206569 1800.00 VN,gas VN VN N(1)V(1) JA85 02.May.23 117258.1 125000.0 55.780 0.0 12.042381 -0.540907 0.091706 -78.670974 1800.00 ZrN,gas ZrN ZrN N(1)Zr(1) JA85 02.May.23 163458.7 170500.0 55.805 0.0 10.656206 -0.269626 -0.103161 -50.092517 1800.00 N2O,gas N2O N2O N(2)O(1) JA85 02.May.23 24899.4 19609.9 52.571 0.0 21.009068 -0.783267 1.597771 -230.218892 1800.00 N2O3,gas N2O3 N2O3 N(2)O(3) JA85 02.May.23 33395.6 19800.0 73.743 0.0 37.157662 -1.974631 2.759796 -414.191935 1800.00 N2O4,gas N2O4 N2O4 N(2)O(4) JA85 02.May.23 23371.7 2169.9 72.748 0.0 49.812745 -3.034173 3.254609 -589.058208 1800.00 N2O5,gas N2O5 N2O5 N(2)O(5) JA85 02.May.23 28205.8 2700.0 82.827 0.0 52.512022 -3.344374 -0.432954 -484.416805 1800.00 N3,gas N3 N3 N(3) JA85 02.May.23 103343.0 99000.0 54.127 0.0 21.922290 -1.121342 1.645644 -236.463876 1800.00 Na,gas Na Na Na(1) JA85 02.May.23 18361.6 25645.3 36.727 0.0 4.959295 0.002917 -0.002762 0.187213 1800.00 NaO,gas NaO NaO Na(1)O(1) JA85 02.May.23 14647.9 20000.0 54.764 0.0 9.196197 0.146816 -0.377483 -7.198354 1800.00 Na2,gas Na2 Na2 Na(2) JA85 02.May.23 24881.7 33955.5 55.029 0.0 18.722494 -3.303697 2.487643 -198.880554 1800.00 Na2SO4,gas Na2SO4 Na2SO4 Na(2)O(4)S(1) JA85 02.May.23 -232901.8 -247039.9 82.900 0.0 52.191846 -2.806404 -1.121156 -430.054660 1800.00 Nb,gas Nb Nb Nb(1) JA85 02.May.23 164525.6 175200.0 44.517 0.0 2.141136 0.641760 -1.436205 111.943800 1800.00 NbO,gas NbO NbO Nb(1)O(1) JA85 02.May.23 40378.3 47500.0 57.117 0.0 11.326935 -0.415667 0.237123 -71.147009 1800.00 NbO2,gas NbO2 NbO2 Nb(1)O(2) JA85 02.May.23 -50031.1 -47800.0 65.230 0.0 18.469665 -0.895308 0.073786 -134.862541 1800.00 Ni,gas Ni Ni Ni(1) JA85 02.May.23 91945.7 102800.0 43.544 0.0 8.352357 -0.897323 0.287417 -48.978482 1800.00 NiS,gas NiS NiS Ni(1)S(1) JA85 02.May.23 71860.4 85425.2 60.297 0.0 15.834580 -1.618122 0.751426 -137.714855 1800.00 O,gas O O O(1) JA85 02.May.23 55386.2 59553.8 38.494 0.0 4.835592 0.027497 0.154845 3.794861 1800.00 PO,gas PO PO O(1)P(1) JA85 02.May.23 -11266.5 -5628.1 53.245 0.0 11.957467 -0.492961 1.094257 -94.173891 1800.00 PbO,gas PbO PbO O(1)Pb(1) JA85 02.May.23 11620.9 16800.0 57.371 0.0 10.118006 -0.159089 -0.302070 -33.978892 1800.00 SO,gas SO SO O(1)S(1) JA85 02.May.23 -5025.3 1196.7 53.046 0.0 10.753000 -0.037272 0.321113 -67.424679 1800.00 SSO,gas SSO SSO O(1)S(2) JA85 02.May.23 -22934.0 -13500.0 63.819 0.0 18.171874 -0.816689 0.022983 -128.210415 1800.00 SiO,gas SiO SiO O(1)Si(1) JA85 02.May.23 -30426.6 -24000.0 50.569 0.0 12.229514 -0.551979 0.879861 -102.118996 1800.00 SrO,gas SrO SrO O(1)Sr(1) JA85 02.May.23 -8315.7 -3200.0 54.985 0.0 1.074180 3.078093 -2.958157 158.550949 1800.00 TaO,gas TaO TaO O(1)Ta(1) JA85 02.May.23 39082.7 46000.0 57.628 0.0 10.783360 0.432403 0.522810 -72.218393 1800.00 TiO,gas TiO TiO O(1)Ti(1) JA85 02.May.23 5864.0 13000.0 55.802 0.0 11.547568 -0.455791 0.131292 -65.821287 1800.00 VO,gas VO VO O(1)V(1) JA85 02.May.23 23417.3 30500.0 55.187 0.0 11.340136 -0.390639 0.267267 -72.474677 1800.00 WO,gas WO WO O(1)W(1) JA85 02.May.23 93550.2 101599.9 59.321 0.0 11.524372 -0.441586 0.381936 -78.470326 1800.00 PO2,gas PO2 PO2 O(2)P(1) JA85 02.May.23 -75704.6 -75173.0 60.632 0.0 19.382521 -1.065865 0.211928 -162.783878 1800.00 SO2,gasJA85 SO2 SO2 O(2)S(1) JA85 02.May.23 -71731.6 -70946.9 59.324 0.0 20.792880 -1.087282 1.384576 -215.893004 1800.00 SiO2,gas SiO2 SiO2 O(2)Si(1) JA85 02.May.23 -73357.1 -73000.0 54.727 0.0 21.121066 -1.123031 0.875242 -194.484439 1800.00 TaO2,gas TaO2 TaO2 O(2)Ta(1) JA85 02.May.23 -50400.6 -48000.0 66.995 0.0 18.283630 -0.843953 0.000375 -130.116510 1800.00 TiO2,gas TiO2 TiO2 O(2)Ti(1) JA85 02.May.23 -74727.5 -73000.0 62.177 0.0 18.432873 -0.887811 0.100659 -133.786916 1800.00 WO2,gas WO2 WO2 O(2)W(1) JA85 02.May.23 14901.5 18300.0 68.236 0.0 18.558426 -0.910765 0.124692 -137.694590 1800.00 ZrO2,gas ZrO2 ZrO2 O(2)Zr(1) JA85 02.May.23 -70518.4 -68400.1 65.427 0.0 17.484626 -0.713148 -0.199599 -104.564751 1800.00 O3,gas O3 O3 O(3) JA85 02.May.23 39001.9 34099.9 57.106 0.0 20.378898 -1.101909 0.570545 -195.588735 1800.00 SO3,gasJA85 SO3 SO3 O(3)S(1) JA85 02.May.23 -88675.0 -94590.1 61.369 0.0 31.019126 -2.017005 1.637577 -348.289400 1800.00 WO3,gas WO3 WO3 O(3)W(1) JA85 02.May.23 -66156.3 -70000.0 68.461 0.0 26.002006 -1.193519 -0.466451 -182.417140 1800.00 VO2,gas VO2 VO2 O(2)V(1) JA85 02.May.23 -57822.2 -55599.9 63.401 0.0 18.469665 -0.895308 0.073786 -134.862541 1800.00 (P2O3)2,gas (P2O3)2 (P2O3)2 O(6)P(4) JA85 02.May.23 -498297.6 -529232.1 82.610 0.0 75.539259 -3.978877 -5.675432 -581.328839 1800.00 (WO3)2,gas (WO3)2 (WO3)2 O(6)W(2) JA85 02.May.23 -259304.7 -278200.0 99.331 0.0 47.081004 -0.695547 -4.102957 -95.902284 1800.00 W3O8,gas W3O8 W3O8 O(8)W(3) JA85 02.May.23 -378446.5 -408700.0 118.072 0.0 71.621357 -2.022299 -4.387286 -290.703551 1800.00 (WO3)3,gas (WO3)3 (WO3)3 O(9)W(3) JA85 02.May.23 -446796.8 -483599.9 120.620 0.0 78.295945 -2.171762 -5.708285 -310.845581 1800.00 (P2O5)2,gas (P2O5)2 (P2O5)2 O(10)P(4) JA85 02.May.23 -638076.2 -694092.0 96.550 0.0 120.309677 -7.753642 -1.249998 -1236.328905 1800.00 (WO3)4,gas (WO3)4 (WO3)4 O(12)W(4) JA85 02.May.23 -616310.0 -670200.0 144.663 0.0 104.753117 -2.693600 -6.851358 -387.122175 1800.00 P,gas P P P(1) JA85 02.May.23 66916.8 75619.0 39.005 0.0 4.671324 0.103256 -0.091012 6.320315 1800.00 PS,gas PS PS P(1)S(1) JA85 02.May.23 21646.5 33126.9 55.985 0.0 9.420800 -0.024643 -0.161394 -14.003637 1800.00 P2,gas P2 P2 P(2) JA85 02.May.23 24644.4 34333.9 52.135 0.0 10.366392 -0.232438 -0.219074 -41.479331 1800.00 P4,gas P4 P4 P(4) JA85 02.May.23 5835.6 14079.1 66.920 0.0 21.773447 -0.394898 -2.210514 -54.069814 1800.00 P4S3,gas P4S3 P4S3 P(4)S(3) JA85 02.May.23 -40289.2 -36099.9 76.306 0.0 37.000000 0.000000 0.000000 0.000000 1800.00 Pb,gas Pb Pb Pb(1) JA85 02.May.23 38773.4 46653.9 41.915 0.0 1.398953 1.302210 -1.041609 74.765731 1800.00 PbS,gas PbS PbS Pb(1)S(1) JA85 02.May.23 20485.4 31500.0 60.089 0.0 9.129551 0.044015 -0.385407 -5.624365 1800.00 Pb2,gas Pb2 Pb2 Pb(2) JA85 02.May.23 68685.5 79500.0 67.240 0.0 8.979171 0.380250 -0.185380 -1.035919 1800.00 Rb,gas Rb Rb Rb(1) JA85 02.May.23 12685.9 19335.6 40.653 0.0 4.821680 0.050600 -0.045402 3.127565 1800.00 Rb2,gas Rb2 Rb2 Rb(2) JA85 02.May.23 18703.2 27077.0 64.787 0.0 9.004382 -2.222604 -1.848720 48.374939 1800.00 S,gas S S S(1) JA85 02.May.23 56524.9 66199.8 40.112 0.0 3.361559 0.348503 -0.438472 46.421595 1800.00 SiS,gas SiS SiS S(1)Si(1) JA85 02.May.23 13002.6 25325.0 53.489 0.0 10.206152 -0.200014 -0.274330 -36.560498 1800.00 SrS,gas SrS SrS S(1)Sr(1) JA85 02.May.23 14789.2 25859.9 58.104 0.0 -6.255191 5.730849 -4.756738 315.698585 1800.00 S2,gasJA85 S2 S2 S(2) JA85 02.May.23 19045.7 30736.1 54.533 0.0 8.404064 0.626555 -0.666210 -1.483599 1800.00 S3,gas S3 S3 S(3) JA85 02.May.23 21457.2 33810.0 64.416 0.0 12.853883 1.039994 -1.554103 0.003020 1800.00 S4,gas S4 S4 S(4) JA85 02.May.23 21840.6 34840.1 74.246 0.0 19.091555 0.783184 -2.819978 0.007428 1800.00 S5,gas S5 S5 S(5) JA85 02.May.23 15568.1 26140.1 73.766 0.0 25.557454 0.253134 -3.771240 0.012477 1800.00 S6,gas S6 S6 S(6) JA85 02.May.23 12834.4 24359.9 84.626 0.0 31.581291 0.119635 -4.399505 -0.029678 1800.00 S7,gas S7 S7 S(7) JA85 02.May.23 14109.5 27169.9 97.436 0.0 37.037953 0.613021 -4.722933 0.000226 1800.00 S8,gas S8 S8 S(8) JA85 02.May.23 11610.4 24000.0 102.847 0.0 46.198531 -0.517530 -4.175133 -70.287510 1800.00 Si,gas Si Si Si(1) JA85 02.May.23 96923.5 107552.6 40.148 0.0 3.931563 0.406280 0.028966 21.216676 1800.00 Si2,gas Si2 Si2 Si(2) JA85 02.May.23 127307.1 141000.0 54.922 0.0 21.283640 -2.701627 2.908562 -267.669285 1800.00 Si3,gas Si3 Si3 Si(3) JA85 02.May.23 136932.8 152000.0 64.029 0.0 15.323046 -0.006132 -1.107508 -16.008376 1800.00 Sr,gas Sr Sr Sr(1) JA85 02.May.23 31433.6 39196.9 39.350 0.0 4.827337 0.047776 -0.044294 3.023003 1800.00 Ta,gas Ta Ta Ta(1) JA85 02.May.23 176656.5 186900.1 44.268 0.0 10.372376 0.389325 2.250198 -138.172140 1800.00 Ti,gas Ti Ti Ti(1) JA85 02.May.23 102544.0 113200.0 43.092 0.0 0.979492 1.431741 -0.517223 86.351909 1800.00 V,gas V V V(1) JA85 02.May.23 112271.5 123200.0 43.570 0.0 10.250269 -1.080681 2.237064 -107.174797 1800.00 W,gas W W W(1) JA85 02.May.23 193331.5 203400.1 41.576 0.0 16.270276 -2.102042 2.066042 -223.010215 1800.00 Zn,gas Zn Zn Zn(1) JA85 02.May.23 22671.8 31171.1 38.477 0.0 4.967973 0.000000 0.000000 0.000000 1800.00 Zr,gas Zr Zr Zr(1) JA85 02.May.23 135527.2 145800.0 43.745 0.0 -2.442465 3.237012 -2.169465 170.184551 1800.00 ************************************************************************ aqueous species ************************************************************************ 1-BUTANAMINE,AQ C4H9NH2 1-BUAM(AQ) C(4)H(11)N(1)+(0) ref:4 4.Sep.87 9410. -36110. 47.2 13.9266 19.7205 11.9476 -3.5941 91.9109 2.7736 -0.3748 0. 1-BUTANOL,AQ C4H9OH l-BUOL(AQ) C(4)H(10)O(1)+(0) ref:4 2.Sep.87 -38840. -80320. 46.9 13.4902 17.9400 14.1816 -3.5205 94.8858 3.0034 -0.3702 0. 1-BUTENE,AQ C4H8 l-BUTE(AQ) C(4)H(8)+(0) ref:4 4.Sep.87 20310. -5635. 43.4 12.0932 21.7476 -2.7991 -3.6779 61.5894 18.3335 -0.6572 0. 1-BUTYNE,AQ C4H6 l-BUTY(AQ) C(4)H(6)+(0) ref:4 4.Sep.87 50030. 33400. 43.4 12.6132 23.0185 -3.3011 -3.7305 56.0218 16.3984 -0.6572 0. 1-HEPTANAMINE,AQ C7H15NH2 1-HPAM(AQ) C(7)H(17)N(1)+(0) ref:4 4.Sep.87 16910. -51990. 66.9 20.3667 32.5921 13.0098 -4.1263 142.4729 6.9513 -0.6731 0. 1-HEPTANOL,AQ C7H15OH l-HPOL(AQ) C(7)H(16)O(1)+(0) ref:4A 2.Jun.98 -31990. -97270. 64.7 19.8073 31.4734 12.9195 -4.0800 152.6139 7.7219 -0.6398 0. 1-HEPTENE,AQ C7H14 l-HEPTE(AQ) C(7)H(14)+(0) ref:4 4.Sep.87 26450. -22670. 63.5 18.4766 37.3342 -8.9260 -4.3223 96.0586 31.2889 -0.9616 0. 1-HEPTYNE,AQ C7H12 l-HEPTY(AQ) C(7)H(12)+(0) ref:4 4.Sep.87 56730. 16980. 63.7 18.9956 38.6015 -9.4245 -4.3747 90.4632 29.3537 -0.9647 0. 1-HEXANAMINE,AQ C6H13NH2 1-HXAM(AQ) C(6)H(15)N(1)+(0) ref:4 4.Sep.87 14860. -46320. 60.2 18.2115 28.2822 12.6611 -3.9481 127.1903 5.6804 -0.5717 0. 1-HEXANOL,AQ C6H13OH l-HXOL(AQ) C(6)H(14)O(1)+(0) ref:4A 2.Jun.98 -35490. -92690. 59.3 17.8125 27.4861 12.5910 -3.9152 127.6610 5.7074 -0.5580 0. 1-HEXENE,AQ C6H12 l-HEXE(AQ) C(6)H(12)+(0) ref:4 4.Sep.87 24370. -17025. 56.8 16.3488 32.1387 -6.8838 -4.1075 84.5689 26.9704 -0.8602 0. 1-HEXYNE,AQ C6H10 l-HEXY(AQ) C(6)H(10)+(0) ref:4 4.Sep.87 54420. 22340. 56.8 16.8688 33.4096 -7.3857 -4.1601 79.0012 25.0353 -0.8602 0. 1-OCTANAMINE,AQ C8H17NH2 1-OCAM(AQ) C(8)H(19)N(1)+(0) ref:4 4.Sep.87 18960. -57660. 73.6 22.4671 36.7896 13.3574 -4.2998 159.8259 8.3844 -0.7746 0. 1-OCTANOL,AQ C8H17OH l-OCOL(AQ) C(8)H(18)O(1)+(0) ref:4A 2.Sep.87 -30250. -103060. 72.1 21.9274 35.7067 13.2792 -4.2550 169.5242 9.1280 -0.7519 0. 1-OCTENE,AQ C8H16 l-OCTE(AQ) C(8)H(16)+(0) ref:4 4.Sep.87 28720. -28120. 70.2 20.6044 42.5297 -10.9682 -4.5371 107.5483 35.6073 -1.0631 0. 1-OCTYNE,AQ C8H14 l-OCTY(AQ) C(8)H(14)+(0) ref:4 4.Sep.87 58860. 11330. 70.2 21.1244 43.8006 -11.4705 -4.5896 101.9808 33.6721 -1.0631 0. 1-PENTANAMINE,AQ C5H11NH2 l-PEAM(AQ) C(5)H(13)N(1)+(0) ref:4 1.OCT.87 12800. -40650. 53.5 16.0701 24.0048 12.3010 -3.7713 110.0099 4.2608 -0.4702 0. 1-PENTANOL,AQ C5H11OH l-PEOL(AQ) C(5)H(12)O(1)+(0) ref:4 2.Sep.87 -38470. -87730. 53.4 15.6573 22.6230 13.6464 -3.7141 111.9216 4.4095 -0.4687 0. 1-PENTENE,AQ C5H10 l-PENTE(AQ) C(5)H(10)+(0) ref:4 4.Sep.87 22470. -11200. 50.1 14.2210 26.9431 -4.8413 -3.8927 73.0791 22.6520 -0.7587 0. 1-PENTYNE,AQ C5H8 l-PENTY(AQ) C(5)H(8)+(0) ref:4 4.Sep.87 52160. 27800. 50.1 14.7410 28.2140 -5.3433 -3.9453 67.5117 20.7168 -0.7587 0. 1-PROPANAMINE,AQ C3H7NH2 1-PRAM(AQ) C(3)H(9)N(1)+(0) ref:4 4.Sep.87 7010. -30680. 40.8 11.8178 15.5013 11.6113 -3.4197 72.9633 1.2188 -0.2779 0. 1-PROPANOL,AQ C3H7OH l-PROL(aq) C(3)H(8)O(1)+(0) ref:G18A 04.Oct.00 -40595. -74281. 40.58 15. 9.1 12. -2.9 74.3 3.3 -0.20 0. 1-PROPENE,AQ C3H6 l-PROP(AQ) C(3)H(6)+(0) ref:4 4.Sep.87 17910. -290. 36.7 9.9655 16.5518 -0.7564 -3.4632 50.0997 14.0151 -0.5558 0. 1-PROPYNE,AQ C3H4 l-PRPY(AQ) C(3)H(4)+(0) ref:4 4.Sep.87 47880. 38970. 36.7 10.4855 17.8227 -1.2588 -3.5157 44.5321 12.0799 -0.5558 0. 2-BUTANONE,AQ C4H8O 2-BUON(AQ) C(4)H(8)O(1)+(0) ref:4 2.Sep.87 -36730. -67880. 50.3 12.9145 17.6967 11.7839 -3.5105 73.7083 1.3810 -0.4217 0. 2-HEPTANONE,AQ C7H14O 2-HPON(AQ) C(7)H(14)O(1)+(0) ref:4 2.Sep.87 -30430. -84890. 70.1 19.2419 30.3392 12.8366 -4.0331 125.8091 5.6804 -0.7216 0. 2-HEXANONE,AQ C6H12O 2-HXON(AQ) C(6)H(12)O(1)+(0) ref:4 2.Sep.87 -32480. -79220. 63.4 17.1141 26.0886 12.4806 -3.8574 108.4560 4.2473 -0.6201 0. 2-HYDROXYBUTANOATE C4H7O3- 2hybu8 C(4)H(7)O(3)-(1) ref:G6 17.JUN.92 -120550. -169810. 38.6 11.9172 20.272 0.0242 -3.6169 64.6903 -3.5254 1.0449 -1. 2-HYDROXYBUTANOIC C4H8O3 2hybuac C(4)H(8)O(3)+(0) ref:G6 16.JUN.92 -125750. -169670. 56.5 13.3861 22.2951 2.5821 -3.7006 78.3729 3.7235 -0.2128 0. 2-HYDROXYDECANOATE C10H19O3- 2hydec8 C(10)H(19)O(3)-(1) ref:G6 16.JUN.92 -108380. -203930. 78.8 24.6277 49.0925 -6.5525 -4.8084 183.1446 -1.9837 0.4356 -1. 2-HYDROXYDECANOIC C10H20O3 2hydecac C(10)H(20)O(3)+(0) ref:G6 16.JUN.92 -113480. -203690. 96.7 26.3459 52.9848 -7.4315 -4.9693 182.49 16.2909 0.0537 0. 2-HYDROXYHEPTANOATE C7H13O3- 2hyhep8 C(7)H(13)O(3)-(1) ref:G6 16.JUN.92 -114500. -186900. 58.7 18.2444 34.6247 -3.2651 -4.2103 123.9167 -2.7545 0.7402 -1. 2-HYDROXYHEPTANOIC C7H14O3 2hyhepac C(7)H(14)O(3)+(0) ref:G6 17.JUN.92 -119600. -186680. 76.6 19.8147 38.1868 -4.0817 -4.3375 130.4315 10.0072 -0.0795 0. 2-HYDROXYHEXANOATE C6H11O3- 2hyhex8 C(6)H(11)O(3)-(1) ref:G6 16.JUN.92 -116550. -181240. 52. 16.1891 30.4279 -3.3776 -4.0368 104.1738 -3.0115 0.8417 -1. 2-HYDROXYHEXANOIC C6H12O3 2hyhexac C(6)H(12)O(3)+(0) ref:G6 16.JUN.92 -121650. -181010. 69.9 17.769 33.3994 -2.6456 -4.1596 113.0787 7.9126 -0.124 0. 2-HYDROXYNONANOATE C9H17O3- 2hynon8 C(9)H(17)O(3)-(1) ref:G6 16.JUN.92 -110420. -198250. 72.1 22.4999 44.27 -5.4567 -4.609 163.4021 -2.2406 0.5372 -1. 2-HYDROXYNONANOIC C9H18O3 2hynonac C(9)H(18)O(3)+(0) ref:G6 16.JUN.92 -115520. -198020. 90. 24.1688 48.0543 -6.32 -4.7655 165.1372 14.1963 0.0093 0. 2-HYDROXYOCTANOATE C8H15O3- 2hyoct8 C(8)H(15)O(3)-(1) ref:G6 16.JUN.92 -112450. -192570. 65.4 20.3721 39.4474 -4.3607 -4.4097 143.6592 -2.4976 0.6387 -1. 2-HYDROXYOCTANOIC C8H16O3 2hyoctac C(8)H(16)O(3)+(0) ref:G6 16.JUN.92 -117550. -192350. 83.3 21.9918 43.1173 -5.1928 -4.5614 147.7843 12.1018 -0.0351 0. 2-HYDROXYPENTANOATE C5H9O3- 2hypen8 C(5)H(9)O(3)-(1) ref:G6 17.JUN.92 -118800. -175770. 45.3 13.949 24.1569 0.805 -3.7775 84.4263 -3.2684 0.9427 -1. 2-HYDROXYPENTANOIC C5H10O3 2hypenac C(5)H(10)O(3)+(0) ref:G6 16.JUN.92 -123700. -175340. 63.2 15.4564 27.0371 1.3904 -3.8966 95.7257 5.8181 -0.1684 0. 2-OCTANONE,AQ C8H16O 2-OCON(AQ) C(8)H(16)O(1)+(0) ref:4 2.Sep.87 -28380. -90560. 76.8 21.3697 34.5960 13.1769 -4.2091 143.1620 7.1135 -0.8231 0. 2-PENTANONE,AQ C5H10O 2-PEON(AQ) C(5)H(10)O(1)+(0) ref:4 2.Sep.87 -34390. -73460. 56.3 15.0021 21.8653 12.1372 -3.6828 91.1588 2.8142 -0.5126 0. A-AMINOBUTYRIC,AQ C4H9NO2 ABA(AQ) C(4)H(9)O(2)N(1)+(0) ref:4 4.Sep.87 -87120. -138180. 46.7 12.1092 16.0862 11.6529 -3.4439 50.6605 -0.4643 -0.3672 0. ACETAMIDE,AQ CH3CONH2 ACAMID C(2)H(5)O(1)N(1)+(0) REF:G2 18.MAR.93 -50860. -77290. 39.500 0.092939 14.3387 1.3439 -3.3717 37.6126 -1.1867 -0.3255 0. ACETATE,AQ C2H3O2- ACE- C(2)H(3)O(2)-(1) REF:G6 28.FEB.92 -88270. -116160. 20.6 7.7525 8.6996 7.5825 -3.1385 26.3 -3.86 1.3182 -1. ACETIC-ACID,AQ C2H4O2 ACAC(AQ) C(2)H(4)O(2)+(0) REF:G6 6.MAR.92 -94760. -116100. 42.7 11.6198 5.218 2.5088 -2.9946 42.076 -1.5417 -0.15 0. ACETONE,AQ C3H6O ACON(AQ) C(3)H(6)O(1)+(0) ref:4 2.Sep.87 -38500. -61720. 44.4 10.8100 13.4912 11.4350 -3.3366 54.9496 -0.1534 -0.3324 0. ADIPATE,AQ C6H8O4-2 adi-2 C(6)H(8)O(4)-(2) REF:G6 16.JUN.92 -159390. -227780. 32.9 14.7868 26.7894 -1.4877 -3.8864 10.2229 -4.3931 2.7131 -2. ADIPIC-ACID,AQ C6H10O4 ADIAC C(6)H(10)O(4)+(0) REF:G6A 2.Jun.98 -175740. -229750. 81.3 17.5058 32.9525 -2.8895 -4.1412 73.6536 2.9529 -0.0484 0. ALANINE,AQ C3H7NO2 ALA(AQ) C(3)H(7)O(2)N(1)+(0) ref:PC1 28.Nov.06 -88810. -132500. 38.83 14.90 1.74 7.16 -3.69 49.5 -7.00 0.18 0. Ar,AQ Ar(0) Ar(aq) Ar(1)+(0) ref:G18 04.Oct.00 3893. -2880. 14.3 12. -2.4 -44.9 2. 28.0 9.6 -0.461 0. ARGININE,AQ C6H14N4O2 ARG(AQ) C(6)H(14)O(2)N(4)+(0) ref:PC1 28.Nov.06 -57360. -143060. 80.06 28.83 8.21 7.20 -5.95 94.8 -12.50 0.22 0. ARGININE+,AQ C6H15N4O2+ ARG+(AQ) C(6)H(15)O(2)N(4)+(1) ref:PC1 28.Nov.06 -69930. -154880. 82.57 31.72 0.22 5.46 -5.15 103.8 -9.60 0.73 1. ARGININE-,AQ C6H13N4O2- ARG-(AQ) C(6)H(13)O(2)N(4)-(1) ref:PC1 28.Nov.06 -40340. -129420. 68.72 31.28 13.76 32.12 -9.94 141.9 -19.60 2.30 -1. ASPARAGINE,AQ C4H8N2O3 ASN(AQ) C(4)H(8)O(3)N(2)+(0) ref:PC1 28.Nov.06 -125490. -182700. 57.88 19.83 2.37 3.76 -4.81 56.5 -11.70 0.21 0. ASPARTIC-ACID,AQ C4H7NO4 ASP(AQ) C(4)H(7)O(4)N(1)+(0) ref:PC1 28.Nov.06 -172510. -226340. 55.22 18.96 3.05 -6.62 -2.23 58.1 -11.90 0.17 0. ASPARTATE,AQ C4H7NO4 ASP-(AQ) C(4)H(6)O(4)N(1)-(1) ref:PC1 28.Nov.06 -167170. -224540. 43.34 16.96 5.77 10.11 -6.37 56.3 -15.30 2.47 -1. AZELAIC-ACID,AQ C9H16O4 AZEAC C(9)H(16)O(4)+(0) REF:G6 16.JUN.92 -163660. -240700. 101.6 23.9348 47.5253 -6.2031 -4.7436 125.8045 9.2464 0.0862 0. AZELATE,AQ C9H14O4-2 aze-2 C(9)H(14)O(4)-(2) REF:G6 16.JUN.92 -150130. -241660. 53. 21.1627 41.2392 -4.7685 -4.4837 69.5701 -3.6211 2.411 -2. Ag(CO3)- Ag(CO3)(-) Ag(CO3)- Ag(1)C(1)O(3)-(1) ref:5 29.Sep.97 -111430. -142490. 0. 2.2588 -2.2632 6.6326 -2.6854 15.2147 -5.1123 1.631 -1. Ag(CO3)2-3 Ag(CO3)2(-3) Ag(CO3)2-3 Ag(1)C(2)O(6)-(3) ref:5 29.Sep.97 -236890. -304200. -19. 3.7128 1.2872 5.2371 -2.8322 36.5589 -8.7993 5.0992 -3. Ag+ Ag(+) Ag+ Ag(1)+(1) ref:G9 07.Nov.97 18427. 25275. 17.54 1.7285 -3.5608 7.1496 -2.6318 12.7862 -1.4254 0.2160 1. Ag+2 Ag(+2) Ag+2 Ag(1)+(2) ref:2 16.Feb.88 64300. 64200. -21.000 -0.4299 -8.8310 9.2210 -2.4139 15.2224 -4.1142 1.3201 2. AgCl,AQ AgCl(0) AgCl(AQ) Ag(1)Cl(1)+(0) ref:5 16.Sep.97 -17450. -18270. 34.1 5.2088 4.9399 3.8015 -2.9832 9.8168 -1.6698 -0.03 0. AgCl2- AgCl2(-) AgCl2- Ag(1)Cl(2)-(1) ref:5 16.Sep.97 -51560. -61130. 47. 9.5149 15.4544 -0.3312 -3.4178 19.185 -1.4457 0.9169 -1. AgCl3-2 AgCl3(-2) AgCl3-2 Ag(1)Cl(3)-(2) ref:5 2.Oct.97 -82710. -105613. 44.5 14.504 27.6363 -5.1192 -3.9214 35.8339 -0.857 2.5402 -2. AgCl4-3 AgCl4(-3) AgCl4-3 Ag(1)Cl(4)-(3) ref:5 2.Oct.97 -112280. -150616. 35. 20.0386 41.1504 -10.4309 -4.4801 55.0238 0.243 4.2796 -3. AgOH,AQ_orig AgOH(0) AgOH(AQ) Ag(1)O(1)H(1)+(0) ref:G9 14.Nov.97 -21900. -31800. 17.2 2.2885 -2.1912 6.6063 -2.6883 -0.3221 -5.1937 -0.0300 0. AgO- AgO(-1) AgO- Ag(1)O(1)-(1) ref:G9 14.Nov.97 -5500. -16300. 13.9 1.4640 -4.1994 7.3839 -2.6053 0.8786 -9.4103 1.4171 -1. AgNO3,AQ AgNO3(0) AgNO3(AQ) Ag(1)N(1)O(3)+(0) ref:5 2.Oct.97 -7738. -23320. 49. 6.766 8.7423 2.3069 -3.1404 24.1485 3.3372 -0.038 0. Al(OH)+2 Al(OH)(+2) Al(OH)+2 Al(1)O(1)H(1)+(2) !!!Duplicate here, see AlOH+2 below ref:G9 3.jun.93 -165475. -183300. -44.200 2.0469 -2.7813 6.8375 -2.6639 29.7922 -0.3457 1.7247 2. Al+3 Al(+3) Al+3 Al(1)+(3) ref:G9 07.Nov.97 -115609. -126834. -77.7 -3.3802 -17.0071 14.5185 -2.0758 10.7 -8.06 2.7530 3. AlO+ AlO(+1) AlO+ Al(1)O(1)+(1) ref:G9 13.Nov.97 -158188. -170900. -27. 2.1705 -2.4811 6.7241 -2.6763 -2.5983 -9.1455 0.9570 1. AlOH+2 AlOH(+2) AlOH+2 Al(1)O(1)H(1)+(2) ref:G9 13.Nov.97 -165475. -183300. -44.2 2.0469 -2.7813 6.8376 -2.6639 29.7923 -0.3457 1.7247 2. HAlO2,AQ HAlO2(0) HAlO2(AQ) H(1)Al(1)O(2)+(0) ref:G9 13.Nov.97 -207700. -227500. 5. 3.5338 0.8485 5.4132 -2.8140 -23.4129 -13.2195 -0.0300 0. AlO2- AlO2(-1) AlO2- Al(1)O(2)-(1) ref:G9 07.Nov.97 -198693. -222125. -7.22 3.7221 3.9954 -1.5879 -2.9441 15.2391 -5.4585 1.7418 -1. Am+3 Am+3 Am+3 Am(1)+(3) ref:G15 11.Feb.98 -142900. -147400. -48.9 -2.9531 -14.9848 11.6223 -2.1594 6.5235 -10.3270 2.3161 3. AmOH+2 AmOH(2) AmOH+2 Am(1)O(1)H(1)+(2) ref:G15 11.Feb.98 -190845. -186550. -2.5 2.7959 -0.9559 6.1280 -2.7394 -4.8573 -10.0418 1.0929 2. AmO+ AmO(1) AmO+ Am(1)O(1)+(1) ref:G15 27.Jun.98 -180340. -171250. 13.6 2.8674 -0.7813 6.0593 -2.7466 -35.6706 -18.5768 0.3444 1. HAmO2 HAmO2(0) HAmO2 Am(1)O(2)H(1)+(0) ref:G15 27.Jun.98 -221190. -206620. 48.7 5.0241 4.4881 3.9810 -2.9644 -73.2025 -30.5340 -0.0300 0. AmF+2 AmF(2) AmF+2 Am(1)F(1)+(2) ref:G15 11.Feb.98 -214880. -220920. -14.2 -2.8891 -14.8330 11.5730 -2.1658 19.5257 -2.4823 1.2776 2. AmF2+ AmF2(1) AmF2+ Am(1)F(2)+(1) ref:G15 11.Feb.98 -285490. -302130. -10. -2.6218 -14.1804 11.3165 -2.1927 16.1668 -1.8012 0.7003 1. AmF3,AQ AmF3(0) AmF3(AQ) Am(1)F(3)+(0) ref:G15 14.Jan.99 -355030. -386410. -19.6 -2.3562 -13.5317 11.0616 -2.2196 -9.2860 -8.2838 -0.0300 0. AmF4- AmF4(-1) AmF4- Am(1)F(4)-(1) ref:G15 14.Jan.99 -423020. -474140. -46. -0.9839 -10.1809 9.7446 -2.3581 -26.7871 -21.9300 2.3239 -1. AmCl+2 AmCl(2) AmCl+2 Am(1)Cl(1)+(2) ref:G15 27.Jun.98 -175710. -184780. -22. -0.2357 -8.3539 9.0265 -2.4336 18.1703 -3.3178 1.3914 2. AmCl2+ AmCl2(1) AmCl2+ Am(1)Cl(2)+(1) ref:G15 14.Jan.99 -207730. -224330. -5. 2.8832 -0.7385 6.0333 -2.7484 9.7834 -3.7964 0.6305 1. AmCl3,AQ AmCl3(0) AmCl3(AQ) Am(1)Cl(3)+(0) ref:G15 18.Jan.99 -237720. -264600. 2.8 6.4188 7.8944 2.6402 -3.1053 -19.2952 -11.7628 -0.0300 0. AmCl4- AmCl4(-1) AmCl4- Am(1)Cl(4)-(1) ref:G15 18.Jan.99 -268230. -308380. 0.5 11.1715 19.4992 -1.9210 -3.5850 -48.4478 -27.2169 1.6238 -1. AmNO3+2 AmNO3(2) AmNO3+2 Am(1)NO3(1)+(2) ref:G15 27.Jun.98 -171220. -204070. -32. 1.3476 -4.4881 7.5070 -2.5934 33.6975 1.6122 1.5372 2. Am(NO3)2+ Am(NO3)2(1) Am(NO3)2+ Am(1)N(2)O(6)+(1) ref:G15 18.Jan.99 -198330. -256390. -4.6 6.1236 7.1736 2.9235 -3.0755 43.5785 7.9761 0.6223 1. AmNO2+2 AmNO2(2) AmNO2+2 Am(1)NO2(1)+(2) ref:G15 27.Jun.98 -153470. -178190. -29.3 0.7899 -5.8466 8.0341 -2.5372 25.9108 -0.9964 1.5067 2. AmH2PO4+2 AmH2PO4(2) AmH2PO4+2 Am(1)H2PO4(1)+(2) ref:G15 27.Jun.98 -417130. -460840. -25.7 1.6320 -3.7971 7.2436 -2.6219 43.0978 5.1660 1.4477 2. AmSCN+2 AmSCN(2) AmSCN+2 Am(1)SCN(1)+(2) ref:G15 27.Jun.98 -122510. -136050. -31.7 2.2644 -2.2529 6.6360 -2.6858 41.0941 4.1830 1.5372 2. Am(SCN)2+ Am(SCN)2(1) Am(SCN)2+ Am(1)S(2)C(2)N(2)+(1) ref:G15 22.Jan.99 -100420. -120030. -4.5 8.0619 11.9065 1.0633 -3.2712 61.2410 14.1151 0.6223 1. Am(SCN)3,AQ Am(SCN)3(0) Am(SCN)3(AQ) Am(1)S(3)C(3)N(3)+(0) ref:G15 22.Jan.99 -78480. -104000. 23.2 14.6427 27.9751 -5.2524 -3.9354 70.5618 19.4692 -0.0300 0. Am(HCO3)+2 Am(HCO3)(2) Am(HCO3)+2 Am(1)H(1)C(1)O(3)+(2) ref:G15 22.Jan.99 -286460. -315940. -26.6 0.7185 -6.0241 8.1108 -2.5299 41.5986 4.6140 1.4574 2. Am(ClO4)+2 Am(ClO4)(2) Am(ClO4)+2 Am(1)Cl(1)O(4)+(2) ref:G15 22.Jan.99 -147420. -189870. -35.8 3.4489 0.6429 5.4904 -2.8055 45.5927 5.5441 1.6005 2. AmCO3+ AmCO3(1) AmCO3+ Am(1)C(1)O(3)+(1) ref:G15 19.Jul.98 -279730. -280130. 103.7 -1.7286 -11.9966 10.4522 -2.2830 -38.6375 -15.6435 -1.0199 1. Am(CO3)2- Am(CO3)2(-1) Am(CO3)2- Am(1)C(2)O(6)-(1) ref:G15 19.Jul.98 -412070. -370270. 84.7 0.0 0.0 0.0 0.0 60.6334 14.8910 0.3461 -1. AmSO4+ AmSO4(1) AmSO4+ Am(1)S(1)O(4)+(1) ref:G15 19.Jul.98 -326080. -314020. -12.4 1.5392 -4.0158 7.3119 -2.6129 -20.9484 -14.6047 0.7384 1. Am(SO4)2- Am(SO4)2(-1) Am(SO4)2- Am(1)S(2)O(8)-(1) ref:G15 19.Jul.98 -506130. -485990. -4.5 4.6821 3.6494 4.3193 -2.9298 -25.2191 -18.8824 1.6997 -1. Am(Ac)+2 AmCH3COO(2) Am(Ac)+2 Am(1)C(2)H(3)O(2)+(2) ref:G15 22.Jan.99 -235220. -266700. -25.2 2.8878 -0.7273 6.0289 -2.7489 57.3678 10.1565 1.4382 2. Am(Ac)2+ Am(CH3COO)2(1) Am(Ac)2+ Am(1)C(4)H(6)O(4)+(1) ref:G15 22.Jan.99 -326360. -385560. -4.1 9.4478 15.2906 -0.2668 -3.4111 102.2060 28.3793 0.6143 1. Am(Ac)3,AQ Am(CH3COO)3(0) Am(Ac)3(AQ) Am(1)C(6)H(9)O(6)+(0) ref:G15 22.Jan.99 -416630. -505490. 10.6 16.8468 33.3569 -7.3677 -4.1579 142.1213 44.3415 -0.0300 0. Am(Lac)+2 AmCH3CH2OCO2(2) Am(Lac)+2 Am(1)C(3)H(5)O(3)+(2) ref:G15 25.Jan.99 -269140. -319200. -30.5 5.0696 4.6000 3.9350 -2.9691 80.3905 17.9069 1.5168 2. Am(Lac)2+ Am(CH3CH2OCO2)2(1) Am(Lac)2+ Am(1)C(6)H(10)O(6)+(1) ref:G15 25.Jan.99 -396460. -489730. -4.2 14.0044 26.4165 -4.6398 -3.8710 155.4532 46.8867 0.6143 1. Am(For)+2 AmCHO2(2) Am(For)+2 Am(1)C(1)H(1)O(2)+(2) ref:G15 25.Jan.99 -230530. -252410. -25.8 0.9287 -5.5108 7.9090 -2.5511 26.7819 -0.5050 1.4477 2. Am(For)2+ Am(CHO2)2(1) Am(For)2+ Am(1)C(2)H(2)O(4)+(1) ref:G15 25.Jan.99 -317720. -357420. -4. 5.2992 5.1607 3.7147 -2.9923 28.9586 2.9204 0.6143 1. Am(Prop)+2 AmCH3CH2CO2(2) Am(Prop)+2 Am(1)C(3)H(5)O(2)+(2) ref:G15 25.Jan.99 -233450. -275460. -28. 4.8782 4.1327 4.1187 -2.9498 84.5913 19.4948 1.4769 2. Am(Prop)2+ Am(CH3CH2CO2)2(1) Am(Prop)2+ Am(1)C(6)H(10)O(4)+(1) ref:G15 25.Jan.99 -322480. -401070. -3.9 13.6283 25.4982 -4.2788 -3.8330 166.3624 50.6784 0.6143 1. Am(But)+2 AmCH3(CH2)2CO2(2) Am(But)+2 Am(1)C(4)H(7)O(2)+(2) ref:G15 25.Jan.99 -231320. -283770. -30.4 6.9922 9.2945 2.0899 -3.1632 99.7521 24.6365 1.5168 2. Am(But)2+ Am(CH3(CH2)2CO2)2(1) Am(But)2+ Am(1)C(8)H(14)O(4)+(1) ref:G15 25.Jan.99 -318540. -416630. -4.2 18.0692 36.3415 -8.5407 -4.2813 201.6874 62.9565 0.6143 1. Am(Glyc)+2 AmCH3OCO2(2) Am(Glyc)+2 Am(1)C(2)H(3)O(3)+(2) ref:G15 25.Jan.99 -267840. -307400. -27.8 2.8119 -0.9126 6.1017 -2.7412 58.0507 10.2699 1.4769 2. Am(Glyc)2+ Am(CH3OCO2)2(1) Am(Glyc)2+ Am(1)C(4)H(6)O(6)+(1) ref:G15 25.Jan.99 -391490. -465260. -3.9 9.2598 14.8314 -0.0864 -3.3921 102.9852 28.6502 0.6143 1. Au+ Au(+) Au+ Au(1)+(1) ref:G9 13.Nov.97 39000. 47900. 25.6 3.5312 0.8428 5.4139 -2.8137 7.5089 -3.0956 0.1648 1. Au+3 Au(+3) Au+3 Au(1)+(3) ref:G9 13.Nov.97 103600. 97800. -54.8 -1.7167 -11.9654 10.4352 -2.2843 23.5775 -4.7048 2.4115 3. B(OH)3,AQ B(OH)3(AQ) B(OH)3(AQ) B(1)O(3)H(3)+(0) ref:3 13.Jul.87 -231540. -256820. 37.000 7.0643 8.8547 3.5844 -3.1451 11.3568 -0.5902 -0.2000 0. BENZENE,AQ C6H6 BEN(AQ) C(6)H(6)+(0) ref:G18 04.Oct.00 32010. 12220. 35.66 36.1 -16. -116. 11. 66.9 9.8 -0.251 0. BENZOATE,AQ C7H5O2- BENZ8- C(7)H(5)O(2)-(1) REF:G6 17.JUN.92 -50400. -84990. 36.2 14.0396 25.0153 -0.8986 -3.813 68.449 -3.4828 1.0813 -1. BENZOIC-ACID,AQ C7H6O2 BENZAC C(7)H(6)O(2)+(0) REF:G6 28.FEB.92 -56130. -85070. 55.1 15.2056 27.7392 -1.7049 -3.9256 79.1665 3.8322 -0.2221 0. BF4- BF4(-) BF4- B(1)F(4)-(1) ref:2 16.Feb.88 -355400. -376400. 43.000 7.9796 11.7027 1.1504 -3.2628 11.8941 -4.1753 0.9779 -1. BO2- BO2(-) BO2- B(1)O(2)-(1) ref:G6 06.Nov.97 -162240. -184600. -8.9 -2.2428 -6.2065 -6.3216 -2.5224 -1.6521 -11.3863 1.7595 -1. BUTANOIC-ACID,AQ C4H8O2 BUAC(AQ) C(4)H(8)O(2)+(0) REF:G6 6.MAR.92 -91210. -127950. 56.1 13.2702 23.3487 -0.6985 -3.7441 72.4342 2.9924 -0.2155 0. Ba(CO3),AQ Ba(CO3)(0) Ba(CO3)(AQ) Ba(1)C(1)O(3)+(0) ref:5 JAN.91 -263830. -285850. 16.000 0.313 -7.018 8.509 -2.489 -14.578 -10.123 -0.038 0. Ba(HCO3)+ Ba(HCO3)(+1) Ba(HCO3) Ba(1)H(1)C(1)O(3)+(1) ref:G7A NOV.92 -275700. -294350. 46.83 7.882 11.464 1.244 -3.253 26.273 4.460 -0.158 1. Ba+2 Ba(+2) Ba+2 Ba(1)+(2) ref:G9 06.Nov.97 -134030. -128500. 2.3 2.7383 -10.0565 -0.0470 -2.3633 3.80 -3.450 0.9850 2. BaCl+ BaCl(+) BaCl+ Ba(1)Cl(1)+(1) ref:5 2.Oct.97 -164730. -165323. 24. 3.4534 0.6537 5.4861 -2.806 11.8213 -1.6759 0.1895 1. BaF+ BaF(+) BaF+ Ba(1)F(1)+(1) ref:5 2.Oct.97 -201120. -206510. 5.5 0.9652 -5.4218 7.874 -2.5548 16.7505 -0.8529 0.4675 1. BaOH+ BaOH(+) BaOH+ Ba(1)O(1)H(1)+(1) ref:G9 13.Nov.97 -172300. -175900. 27.5 3.0700 -0.2825 5.8541 -2.7672 -5.7064 -7.5974 0.1362 1. Be+2 Be(+2) Be+2 Be(1)+(2) ref:G9 11.Nov.97 -90550. -91500. -32.1 -0.5718 -9.1742 9.3462 -2.3996 17.0245 -4.2160 1.5475 2. BeOH+ BeOH(+) BeOH+ Be(1)O(1)H(1)+(1) ref:G9 13.Nov.97 -139900. -153200. -17.9 2.3302 -2.0945 6.5792 -2.6923 30.9714 2.9542 0.8222 -2. BeO,AQ BeO(0) BeO(AQ) Be(1)O(1)+(0) ref:G9 13.Nov.97 -128600. -144100. -25.1 1.8917 -3.1609 6.9887 -2.6482 13.5675 -0.3660 -0.0300 0. HBeO2- HBeO2(-) HBeO2- H(1)Be(1)O(2)-(1) ref:G9 13.Nov.97 -172200. -206700. -33.3 2.9518 -0.5719 5.9708 -2.7553 56.2537 7.5374 2.1351 -1. BeO2-2 BeO2(-2) BeO2-2 Be(1)O(2)-(2) ref:G9 13.Nov.97 -152900. -189700. -41.0 3.2657 0.1906 5.6788 -2.7868 34.0366 -5.6215 3.8330 -2. Br- Br(-) Br- Br(1)-(1) ref:G9 07.Nov.97 -24870. -29040. 19.80 5.2690 6.5940 4.7450 -3.143 -3.80 -6.811 1.3858 -1. Br3- Br3(-) Br3- Br(3)-(1) ref:2 12.Jul.87 -25590. -31170. 51.500 9.0992 14.4364 0.0759 -3.3758 17.2705 -1.8939 0.8490 -1. HBrO,AQ HBrO(0) HBrO(AQ) H(1)Br(1)O(1)+(0) ref:G9 13.Nov.97 -19700. -27000. 33.8 5.5795 5.8410 3.4565 -3.0204 9.8576 -1.2012 -0.1719 0. BrO- BrO(-) BrO- Br(1)O(1)-(1) ref:G9 13.Nov.97 -8000. -22500. 9.7 2.3206 -2.1131 6.5758 -2.6915 3.4104 -8.7381 1.4820 -1. BrO3- BrO3(-) BrO3- Br(1)O(3)-(1) ref:G9 07.Nov.97 4450. -16030. 38.65 6.9617 9.2173 2.1272 -3.1600 3.7059 -7.2308 1.0433 -1. BrO4- BrO4(-) BrO4- Br(1)O(4)-(1) ref:G9 13.Nov.97 28200. 3100. 47.6 8.7361 13.5515 0.4200 -3.3391 11.4884 -4.0937 0.9085 -1. CaOH+ CaOH+ CaOH+ Ca(1)O(1)H(1)+(1) ref:G9 13.Nov.97 -171300. -179600. 6.7 2.7243 -1.1303 6.1958 -2.7322 11.1286 -2.7493 0.4496 1. Ce+4 Ce+4 Ce+4 Ce+4 ref:G9 13.Nov.97 -121300. -137700. -100.1 -4.2792 -18.2247 12.8996 -2.0255 40.2790 -3.0141 3.6964 4. HCN,AQ HCN HCN H(1)C(1)N(1)+(0) ref:G5 4.JUN.93 28600. 25600. 29.8 8.0083 11.7705 1.1286 -3.2655 28.9941 5.2560 -0.1113 0. CN- CN- CN- C(1)N(1)-(1) ref:G9 11.Nov.97 41200. 36000. 22.5 5.4714 5.5813 3.5497 -3.0096 7.6773 -6.6400 1.2900 -1. CO,AQ CO(AQ) CO,AQ C(1)O(1)+(0) ref:G5 17.Jun.92 -28682. -28910. 24.53 6.2373 7.4498 2.8184 -3.0869 40.2522 10.0022 -0.3715 0. CO2,AQ CO2(0) CO2(AQ) C(1)O(2)+(0) ref:G18 18.aug.05 -92250. -98900. 28.11 15. -10. -55.4 7.4 36.8 3.6 -0.313 0. CO3-2 CO3(-2) CO3-2 C(1)O(3)-(2) ref:G9 06.Nov.97 -126191. -161385. -11.95 2.8524 -3.9844 6.4142 -2.6143 -3.3206 -17.1917 3.3914 -2. Ca(CO3),AQ Ca(CO3)(0) Ca(CO3)(AQ) Ca(1)C(1)O(3)+(0) ref:5 JAN.91 -262850. -287390. 2.500 -0.2100 -8.295 9.010 -2.436 -11.783 -9.152 -0.038 0. Ca(HCO3)+ Ca(HCO3)(+) Ca(HCO3)+ Ca(1)H(1)C(1)O(3)+(1) ref:G7A JAN.91 -273830. -294350. 16.000 3.706 1.267 5.252 -2.831 41.722 8.336 0.308 1. Ca+2 Ca(+2) Ca+2 Ca(1)+(2) ref:G9 06.Nov.97 -132120. -129800. -13.50 -0.1947 -7.2520 5.2966 -2.4792 9.00 -2.522 1.2366 2. CaCl+ CaCl(+) CaCl+ Ca(1)Cl(1)+(1) ref:5 2.Oct.97 -163100. -168607. 4.5 2.7148 -1.1497 6.1949 -2.7314 20.8839 0.5241 0.4862 1. CaCl2,AQ CaCl2(0) CaCl2(AQ) Ca(1)Cl(2)+(0) ref:5 2.Oct.97 -194000. -211060. 6. 6.2187 7.4058 2.8322 -3.0851 23.961 3.272 -0.038 0. CaF+ CaF(+) CaF+ Ca(1)F(1)+(1) ref:5 18.Sep.97 -200390. -208600. -9. 0.1568 -7.3958 8.6499 -2.4732 30.1743 3.0968 0.6911 1. CaSO4,AQ CaSO4(0) CaSO4(AQ) Ca(1)S(1)O(4)+(0) ref:5 18.Sep.97 -312930. -345900. 5. 2.4079 -1.8992 6.4895 -2.7004 -8.4942 -8.1271 -0.001 0. Cd+2 Cd(+2) Cd+2 Cd(1)+(2) ref:G9 07.Nov.97 -18560. -18140. -17.4 0.0537 -10.7080 16.5176 -2.3363 15.6573 -3.7476 1.2528 2. CdOH+ CdOH(+1) CdOH+ Cd(1)O(1)H(1)+(1) ref:G9 14.Nov.97 -61500. -73400. -2.9 0.1473 -7.4141 8.6471 -2.4724 18.8886 -0.5290 0.5985 1. CdO,AQ CdO(0) CdO(AQ) Cd(1)O(1)+(0) ref:G9 14.Nov.97 -47500. -59750. -4.2 -0.1471 -8.1341 8.9312 -2.4426 -0.3806 -5.2141 -0.0300 0. HCdO2- HCdO2(-1) HCdO2- H(1)Cd(1)O(2)-(1) ref:G9 14.Nov.97 -86500. -117400. -10.9 0.9080 -5.5570 7.9176 -2.5492 23.2446 -2.8512 1.7965 -1. CdO2-2 CdO2(-2) CdO2-2 Cd(1)O(2)-(2) ref:G9 14.Nov.97 -67300. -101000. -20.3 0.7922 -5.8401 8.0303 -2.5375 3.4810 -15.2361 3.5190 -2. Ce+2 Ce(+2) Ce+2 Ce(1)+(2) ref:G9 13.Nov.97 -74900. -70300. 1.4 0.1315 -7.4538 8.6653 -2.4708 8.5755 -5.5196 1.0376 2. Ce+3 Ce(+3) Ce+3 Ce(1)+(3) ref:G9 13.Nov.97 -161600. -167400. -49. -3.4833 -16.2789 12.1302 -2.1059 -0.3550 -12.7510 2.3265 3. Cl- Cl(-) Cl- Cl(1)-(1) ref:G9 07.Nov.97 -31379. -39933. 13.56 4.0320 4.8010 5.5630 -2.847 -4.40 -5.714 1.4560 -1. HClO,AQ HClO(0) HClO(AQ) H(1)Cl(1)O(1)+(0) ref:G9 13.Nov.97 -19100. -28900. 33.9 5.5927 5.8751 3.4387 -3.0218 9.9023 -1.1808 -0.1734 0. ClO- ClO(-) ClO- Cl(1)O(1)-(1) ref:G9 13.Nov.97 -8800. -25600. 10. 2.3599 -2.0164 6.5356 -2.6955 3.4787 -8.6974 1.4767 -1. ClO2- ClO2(-) ClO2- Cl(1)O(2)-(1) ref:G9 13.Nov.97 4100. -15900. 24.2 5.2163 4.9580 3.7949 -2.9839 6.4977 -6.9659 1.2637 -1. ClO3- ClO3(-) ClO3- Cl(1)O(3)-(1) ref:G9 07.Nov.97 -1900. -24850. 38.8 7.1665 9.7172 1.9307 -3.1807 8.5561 -5.5401 1.0418 -1. ClO4- ClO4(-) ClO4- Cl(1)O(4)-(1) ref:G9 07.Nov.97 -2040. -30910. 43.5 8.1411 15.5654 -7.8077 -3.4224 16.45 -6.57 0.9699 -1. Co+2 Co(+2) Co+2 Co(1)+(2) ref:G9 07.Nov.97 -13000. -13900. -27.0 -1.2252 -8.9356 5.3191 -2.4095 15.2013 -4.6234 1.4769 2. Co+3 Co(+3) Co+3 Co(1)+(3) ref:G9 13.Nov.97 32000. 22000. -73. -2.8678 -14.7777 11.5439 -2.1680 16.4739 -8.0659 2.6901 3. CoOH+ CoOH(+1) CoOH+ Co(1)O(1)H(1)+(1) ref:G9 13.Nov.97 -56025. -68450. -10. -0.2561 -8.4039 9.0457 -2.4315 26.6839 1.8542 0.7003 1. CoO,AQ CoO(+0) CoO(AQ) Co(1)O(1)+(0) ref:G9 13.Nov.97 -44000. -58800. -17.8 -1.5566 -11.5736 10.2791 -2.3004 8.7031 -2.0567 -0.0300 0. HCoO2- HCoO2(-1) HCoO2- H(1)Co(1)O(2)-(1) ref:G9 13.Nov.97 -83400. -117100. -25.5 -0.0971 -8.0155 8.8926 -2.4475 44.7712 3.9116 2.0211 -1. CoO2-2 CoO2(-2) CoO2-2 Co(1)O(2)-(2) ref:G9 13.Nov.97 -63200. -99000. -32.7 -0.0590 -7.9219 8.8540 -2.4514 21.8518 -9.4714 3.7128 -2. CoOH+2 CoOH(+2) CoOH+2 Co(1)O(1)H(1)+(2) ref:G9 13.Nov.97 -23000. -36100. -27.8 -1.0884 -10.4353 9.8425 -2.3475 16.5492 -4.1549 1.4769 2. o-CRESOL,AQ C6H4OHCH3 o-CRESOL(AQ) C(7)H(8)O(1)+(0) ref:G10 22.Feb.96 -12725. -45081. 50.4 15.4181 28.2184 -1.8079 -3.9454 89.9089 5.1956 -0.2532 0. m-CRESOL,AQ C6H4OHCH3 m-CRESOL(AQ) C(7)H(8)O(1)+(0) ref:G10 22.Feb.96 -13890. -45560. 52.7 15.4233 28.2298 -1.8101 -3.9459 88.8505 5.0474 -0.2380 0. p-CRESOL,AQ C6H4OHCH3 p-CRESOL(AQ) C(7)H(8)O(1)+(0) ref:G10 22.Feb.96 -11625. -44245. 49.5 15.4161 28.2174 -1.8159 -3.9454 81.0624 4.1088 -0.2592 0. Cr2O7-2 Cr2O7(-2) Cr2O7-2 Cr(2)O(7)-(2) ref:G9 07.Nov.97 -312970. -355370. 72. 12.4303 22.5680 -3.1161 -3.7119 8.6580 -8.9622 2.1216 -2. CrO4-2 CrO4(-2) CrO4-2 Cr(1)O(4)-(2) ref:G9 07.Nov.97 -174800. -210930. 13.8 5.4891 5.6223 3.5382 -3.0113 -2.8608 -15.7861 3.0024 -2. Cs+ Cs(+) Cs+ Cs(1)+(1) ref:G9 06.Nov.97 -69710. -61670. 31.75 6.1475 -0.1309 4.2094 -2.7736 6.27 -5.736 0.0974 1. CsBr,AQ CsBr(0) CsBr(AQ) Cs(1)Br(1)+(0) ref:5 18.Sep.97 -94610. -88490. 57.3 9.5646 15.5757 -0.3789 -3.4228 -9.4143 -8.4469 -0.001 0. CsCl,AQ CsCl(0) CsCl(AQ) Cs(1)Cl(1)+(0) ref:5 18.Sep.97 -100900. -100950. 52.58 8.401 12.7344 0.7379 -3.3054 -6.0563 -7.9234 0.2 0. CsI,AQ CsI(0) CsI(AQ) Cs(1)I(1)+(0) ref:5 18.Sep.97 -83460. -77820. 60.3 11.6513 20.6709 -2.3815 -3.6335 -7.212 -8.0048 0.1 0. CsOH,AQ CsOH(0) CsOH(AQ) Cs(1)O(1)H(1)+(0) ref:G9 13.Nov.97 -105000. -112300. 35.9 5.6685 6.0571 3.3740 -3.0293 -12.8052 -9.5325 -0.0300 0. Cu+ Cu(+) Cu+ Cu(1)+(1) ref:G9 13.Nov.97 11950. 17132. 9.7 0.8070 -5.8040 8.0165 -2.5390 17.9233 -0.2438 0.4046 1. Cu+2 Cu(+2) Cu+2 Cu(1)+(2) ref:G9 07.Nov.97 15675. 15700. -23.2 -1.1021 -10.4726 9.8662 -2.3461 20.3 -4.39 1.4769 2. CuOH+ CuOH(+1) CuOH+ Cu(1)O(1)H(1)+(1) ref:G9 13.Nov.97 -30200. -41700. -6.1 -0.0277 -7.8416 8.8142 -2.4547 21.5062 0.2246 0.6472 1. CuO,AQ CuO(0) CuO(AQ) Cu(1)O(1)+(0) ref:G9 13.Nov.97 -20800. -34200. -12.4 -0.3937 -8.7360 9.1675 -2.4178 12.1490 -3.3197 0.7384 0. HCuO2- HCuO2(-1) HCuO2- H(1)Cu(1)O(2)-(1) ref:G9 13.Nov.97 -60100. -86300. 0.3 1.3202 -4.5527 7.5282 -2.5907 -3.2749 -8.0659 0.5464 -1. CuO2-2 CuO2(-2) CuO2-2 Cu(1)O(2)-(2) ref:G9 13.Nov.97 -41200. -74400. -23.1 0.6024 -6.3038 8.2129 -2.5183 7.6532 -13.9325 3.5647 -2. CYCLOHEXANE,AQ C6H12 CYHEX(aq) C(6)H(12)+(0) REF:G18 04.Oct.00 10780. -37400. 34.39 39.7 -4.3 -121. 2.4 90.8 19. -0.390 0. CYSTEINE,AQ C3H7NO2S CYS(AQ) C(3)H(7)O(2)N(1)S(1)+(0) ref:PC1 28.Nov.06 -80330. -124070. 46.32 18.14 2.40 9.31 -4.97 59.8 -5.60 0.15 0. CYSTATE,AQ C3H6NO2S- CYS-(AQ) C(3)H(6)O(2)N(1)S(1)-(1) ref:PC1 28.Nov.06 -68920. -115440. 37.01 14.44 5.08 12.24 -3.68 61.0 -9.50 2.59 -1. DECANOATE,AQ C10H19O2- N-DEC8- C(10)H(19)O(2)-(1) REF:G6 28.FEB.92 -72460. -162700. 72.1 24.5511 48.6514 -5.8334 -4.7901 181.64 -1.81 0.5372 -1. DECANOIC-ACID,AQ C10H20O2 DEAC C(10)H(20)O(2)+(0) REF:G6 28.FEB.92 -79170. -162200. 96.3 26.2766 52.8294 -7.4002 -4.9629 178.2298 15.7672 0.051 0. 2-3DMP,AQ C6H3OHCH3CH3 2-3DMP(AQ) C(8)H(10)O(1)+(0) ref:G10 20.Nov.97 -11005. -53849. 47.8 17.3144 32.5179 -2.7887 -4.1232 105.9743 7.2013 -0.2705 0.0000 2,4-DMP,AQ C6H3OHCH3CH3 2,4-DMP(AQ) C(8)H(10)O(1)+(0) ref:G10 20.Nov.97 -13081. -52675. 58.7 17.3388 32.5725 -2.7994 -4.1254 102.4043 6.6776 -0.1982 0. 2-5DMP,AQ C6H3OHCH3CH3 2-5DMP(AQ) C(8)H(10)O(1)+(0) ref:G10 20.Nov.97 -11875. -54420. 48.8 17.3166 32.5246 -2.7936 -4.1235 110.8307 7.7941 -0.2639 0.0000 2-6DMP,AQ C6H3OHCH3CH3 2-6DMP(AQ) C(8)H(10)O(1)+(0) ref:G10 20.Nov.97 -10973. -52445. 52.4 17.3247 32.5408 -2.7930 -4.1241 102.8187 6.7764 -0.2400 0.0000 3-4DMP,AQ C6H3OHCH3CH3 3-4DMP(AQ) C(8)H(10)O(1)+(0) ref:G10 20.Nov.97 -12264. -54422. 50.1 17.3196 32.5292 -2.7906 -4.1237 97.9627 6.1935 -0.2552 0.0000 3-5DMP,AQ C6H3OHCH3CH3 3-5DMP(AQ) C(8)H(10)O(1)+(0) ref:G10 20.Nov.97 -12459. -54945. 49.0 17.3171 32.5233 -2.7885 -4.1234 104.6091 7.0234 -0.2625 0.0000 DODECANOATE,AQ C12H23O2- N-DO8- C(12)H(23)O(2)-(1) REF:G6A 2.Jun.98 -68260. -174040. 85.5 28.7122 58.3495 -8.6541 -5.1911 217.0287 -1.551 0.334 -1. DODECANOIC-ACID,AQ C12H24O2 DOAC C(12)H(24)O(2)+(0) REF:G6 28.FEB.92 -75080. -173540. 109.7 30.6308 62.6966 -9.6387 -5.3708 212.9354 19.9564 0.1399 0. Dy+2 Dy(+2) Dy+2 Dy(1)+(2) ref:G9 13.Nov.97 -102800. -99900. -3.6 0.0206 -7.7248 8.7724 -2.4596 9.8690 -5.3159 1.1144 2. Dy+3 Dy(+3) Dy+3 Dy(1)+(3) ref:G9 07.Nov.97 -158700. -166500. -55.2 -3.0003 -15.1074 11.6879 -2.1545 9.5076 -9.4919 2.3792 3. Dy+4 Dy(+4) Dy+4 Dy(1)+(4) ref:G9 13.Nov.97 -55700. -73400. -104.0 -4.3164 -18.3144 12.9330 -2.0218 40.0550 -3.2586 3.7484 4. ETHANAMINE,AQ C2H5NH2 ETAM(AQ) C(2)H(7)N(1)+(0) ref:4 1.OCT.87 6300. -23830. 33.6 9.7281 11.3257 11.2651 -3.2471 55.6799 -0.2142 -0.1688 0. ETHANE,AQ C2H6 ETH(aq) C(2)H(6)+(0) ref:4 31.Aug.87 -3886. -24650. 26.81 8.6340 13.3011 0.5205 -3.3288 54.1755 14.9521 -0.4060 0. ETHANOL,AQ C2H5OH ETOL(aq) C(2)H(6)O(1)+(0) ref:G18 04.Oct.00 -43240. -68770. 35.04 12. 6.2 6.0 -3.3 58.8 2. -0.12 0. ETHYLACETATE,AQ CH3COOCH2CH3 ETHACE(AQ) C(4)H(8)O(2)+(0) ref:G2 18.Mar.93 -79300. -116840. 53.400 0.138375 24.6396 -1.0033 -3.7975 83.6983 4.4052 -0.2334 0. ETHYLBENZENE,AQ C6H5C2H5 ETBN(aq) C(8)H(10)+(0) ref:4 4.Sep.87 32440. -2500. 49.8 17.1974 26.2574 12.4885 -3.8644 108.3695 4.0918 -0.4142 0. ETHYLENE,AQ C2H4 ETHLE(aq) C(2)H(4)+(0) ref:G18 04.Oct.00 19530. 8610. 28.61 18. -5.5 -53.8 3.6 44. 13. -0.308 0. ETHYNE,AQ C2H2 ETHY(AQ) C(2)H(2)+(0) ref:4 31.Aug.87 51890. 50700. 30.0 8.3577 12.6272 0.7833 -3.3009 33.0423 7.7615 -0.4543 0. Er+2 Er(+3) Er+2 Er(1)+(3) ref:G9 13.Nov.97 -91600. -89150. -5.5 -0.0104 -7.7996 8.7981 -2.4565 10.3150 -5.2548 1.1437 2. Er+3 Er(+3) Er+3 Er(1)+(3) ref:G9 07.Nov.97 -159900. -168500. -58.3 -3.3041 -15.8492 11.9794 -2.1238 8.2815 -10.0215 2.4115 3. Er+4 Er(+4) Er+4 Er(1)+(4) ref:G9 13.Nov.97 -28100. -45900. -104.7 -4.3256 -18.3402 12.9496 -2.0207 40.0003 -3.3197 3.7615 4. Eu+2 Eu(+2) Eu+2 Eu(1)+(2) ref:G9 13.Nov.97 -129200. -126150. -2.4 0.0407 -7.6776 8.7578 -2.4615 9.5539 -5.3567 1.0929 2. Eu+3 Eu(+3) Eu+3 Eu(1)+(3) ref:G9 07.Nov.97 -137300. -144700. -53.0 -3.1037 -15.3599 11.7871 -2.1440 6.0548 -10.4900 2.3161 3. Eu+4 Eu(+4) Eu+4 Eu(1)+(4) ref:G9 13.Nov.97 5000. -12700. -103.3 -4.3071 -18.2951 12.9322 -2.0226 40.0515 -3.2178 3.7353 4. F- F(-) F- F(1)-(1) ref:G9 07.Nov.97 -67340. -80150. -3.15 0.6870 1.3588 7.6033 -2.8352 4.46 -7.488 1.7870 -1. FORMATE,AQ HCO2- FOR- H(1)C(1)O(2)-(1) REF:G6 28.FEB.92 -83862. -101680. 21.7 5.7842 4.7242 7.363 -2.9742 17. -12.4 1.3003 -1. FORMIC-ACID,AQ H2CO2 FOAC(AQ) C(1)H(2)O(2)+(0) REF:G6 17.JUN.92 -88982. -101680. 38.9 6.3957 7.7713 2.8318 -3.1002 26.1 3.1 -0.33 0. Fe+2 Fe(+2) Fe+2 Fe(1)+(2) ref:2,13,14, 13.Nov.97 -21870. -22050. -25.3 -0.7867 -9.6969 9.5479 -2.3780 14.7860 -4.6437 1.4382 2. Fe+3 Fe(+3) Fe+3 Fe(1)+(3) ref:2,14,G9 13.Nov.97 -4120. -11850. -66.3 -2.4256 -13.6961 11.1141 -2.2127 19.0459 -6.8233 2.5812 3. FeCl+ FeCl(+) FeCl+ Fe(1)Cl(1)+(1) ref:5 18.Sep.97 -53030. -61260. -10.06 2.1468 -2.5367 6.7401 -2.6741 24.6912 1.1617 0.7003 1. FeCl2,AQ FeCl2(0) FeCl2(AQ) Fe(1)Cl(2)+(0) ref:5 2.Oct.97 -73480. -78490. 43. 5.5057 5.665 3.5164 -3.0131 22.9295 2.9135 -0.038 0. FeOH+2 FeOH(+2) FeOH+2 Fe(1)O(1)H(1)+(2) ref:G9 13.Nov.97 -57800. -70000. -25.4 -1.1562 -10.6009 9.9077 -2.3407 14.6102 -4.7048 1.4382 2. FeOH+ FeOH(+1) FeOH+ Fe(1)O(1)H(1)+(1) ref:G9 13.Nov.97 -65850. -78080. -10. -0.2561 -8.4039 9.0457 -2.4315 21.4093 0.0209 0.7003 1. FeO+ FeO(+1) FeO+ Fe(1)O(1)+(1) ref:G9 13.Nov.97 -53100. -61000. -11.1 -3.7118 -16.8408 12.3595 -2.0827 -15.3982 -12.8325 0.7191 1. FeO,AQ FeO(+0) FeO,AQ Fe(1)O(1)+(0) ref:G9 13.Nov.97 -50720. -62950. -10. -0.5029 -9.0053 9.2791 -2.4066 5.8901 -3.0345 -0.0300 0. HFeO2- HFe2O(-1) HFeO2- H(1)Fe(1)O(2)-(1) ref:G9 13.Nov.97 -95400. -125700. -15. 0.6272 -6.2440 8.1905 -2.5208 36.1624 1.4468 1.8564 -1. HFeO2,AQ HFeO2(+0) HFeO2(AQ) H(1)Fe(1)O(2)+(0) ref:G9 13.Nov.97 -101100. -120300. 22.2 2.7401 -1.0905 6.1776 -2.7338 -37.8300 -18.2305 -0.0300 0. FeO2- FeO2(-1) FeO2- Fe(1)O(2)-(1) ref:G9 13.Nov.97 -88000. -110700. 10.6 2.3837 -1.9602 6.5182 -2.6979 -13.3207 -14.5028 1.4662 -1. GLUTAMIC-ACID,AQ C5H9NO4 GLU(AQ) C(5)H(9)O(4)N(1)+(0) ref:PC1 28.Nov.06 -173050. -234820. 61.2 22.30 4.23 6.55 -5.84 65.2 -10.0 0.15 0. GLUTAMATE,AQ C5H8NO4- GLU(AQ) C(5)H(8)O(4)N(1)-(1) ref:PC1 28.Nov.06 -167210. -234150. 43.86 20.49 6.96 10.86 -7.02 47.6 -7.80 2.65 -1. GLUTAMINE,AQ C5H10N2O3 GLN(AQ) C(5)H(10)O(3)N(2)+(0) ref:PC1 28.Nov.06 -126280. -191860. 62.41 23.22 3.58 5.44 -5.23 68.6 -11.4 0.18 0. GLUTARATE,AQ C5H6O4-2 glu-2 C(5)H(6)O(4)-(2) ref:G6 16.JUN.92 -163470. -224140. 26.2 12.5965 21.8248 -0.3592 -3.6811 -4.436 -4.5871 2.8159 -2. GLUTARIC-ACID,AQ C5H8O4 GLUAC C(5)H(8)O(4)+(0) REF:G6 28.FEB.92 -176780. -223440. 73.2 15.2749 27.8946 -1.7361 -3.9321 60.3712 1.3721 -0.1021 0. GLYCINE,AQ C2H5NO2 GLY(AQ) C(2)H(5)O(2)N(1)+(0) ref:PC1 29.Nov.06 -90950. -124780. 39.29 11.30 0.71 3.99 -3.04 28.5 -8.40 0.23 0. GLYCINE+,AQ C2H6NO2+ GLY+ C(2)H(6)O(2)N(1)+(1) ref:PC1 29.Nov.06 -94160. -125720. 46.91 19.57 -7.58 -40.35 5.41 49.0 -1.80 0.59 1. GLYCOLATE,AQ C2H3O3- C2H3O3- C(2)H(3)O(3)-(1) ref:G6 17.JUN.92 -121170. -154700. 26.2 7.6349 11.057 0.9834 -3.236 26.0463 -4.0271 1.2334 -1. GLYCOLIC-ACID,AQ C2H4O3 glyac C(2)H(4)O(3)+(0) ref:G6 16.JUN.92 -126400. -154890. 43.1 8.7445 12.1496 4.0222 -3.2812 43.6669 -0.4655 -0.3017 0. Ga+3 Ga(+3) Ga+3 Ga(1)+(3) ref:G9 07.Nov.97 -38000. -50600. -79. -2.8378 -14.7065 11.5197 -2.1709 16.2356 -8.4326 2.7787 3. GaOH+2 GaOH(+2) GaOH+2 Ga(1)O(1)H(1)+(2) ref:G9 13.Nov.97 -91100. -116700. -67.3 1.6572 -3.7321 7.2107 -2.6246 48.3870 5.0115 2.0700 2. GaO+ GaO(+1) GaO+ Ga(1)O(1)+(1) ref:G9 13.Nov.97 -86600. -100900. -29.2 2.1299 -2.5806 6.7629 -2.6722 -0.7503 -8.6363 0.9986 1. HGaO2,AQ HGaO2(0) HGaO2(AQ) H(1)Ga(1)O(2)+(1) ref:G9 13.Nov.97 -137300. -158600. 2.9 3.4470 0.6328 5.5060 -2.8051 -12.1716 -9.2677 -0.0439 0. GaO2- GaO2(-1) GaO2- Ga(1)O(2)-(1) ref:G9 13.Nov.97 -128700. -153900. -10.0 3.6247 1.0721 5.3221 -2.8232 14.3978 -5.8659 1.7777 -1. Gd+2 Gd(+2) Gd+2 Gd(1)+(2) ref:G9 13.Nov.97 -70600. -67400. -4.3 0.0094 -7.7516 8.7810 -2.4584 9.9946 -5.2956 1.1216 2. Gd+3 Gd(+3) Gd+3 Gd(1)+(3) ref:G9 07.Nov.97 -158600. -164200. -49.2 -2.9771 -15.0506 11.6656 -2.1568 6.5606 -10.3474 2.3265 3. Gd+4 Gd(+4) Gd+4 Gd(1)+(4) ref:G9 13.Nov.97 12600. -5700. -107.6 -4.3532 -18.4052 12.9700 -2.0180 39.8394 -3.5030 3.8013 4. H+ h(+) H+ h(1)+(1) ref:G9 06.Nov.97 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1. H-ADIPATE,AQ C6H9O4- Hadi- C(6)H(9)O(4)-(1) REF:G6 17.JUN.92 -166770. -227130. 59.8 15.9795 29.4936 -2.1047 -3.9982 50.218 -3.6684 0.7234 -1. H-AZELATE,AQ C9H15O4- Haze- C(9)H(15)O(4)-(1) REF:G6 17.JUN.92 -157490. -240970. 80. 22.2952 43.8077 -5.3553 -4.5899 109.5312 -2.8963 0.4174 -1. H-GLUTARATE,AQ C5H7O4- Hglu- C(5)H(7)O(4)-(1) REF:G6 17.JUN.92 -170860. -223570. 52.9 13.7966 24.547 -0.9823 -3.7937 35.5763 -3.8623 0.8279 -1. H-MALONATE,AQ C3H3O4- Hmal- C(3)H(3)O(4)-(1) ref:G6 16.JUN.92 -171530. -207850. 42.7 9.9065 15.7293 1.0227 -3.4291 11.9343 -4.1738 0.9826 -1. H-OXALATE,AQ C2HO4- Hoxa- C(2)H(1)O(4)-(1) ref:G6 17.JUN.92 -166907. -195600. 36. 7.9276 11.2406 2.05 -3.2436 6.5915 -6.3548 1.0831 -1. H-PIMELATE,AQ C7H11O4- Hpim- C(7)H(11)O(4)-(1) REF:G6 17.JUN.92 -166260. -234040. 67.5 18.0762 34.2416 -3.1742 -4.1944 66.6044 -3.4514 0.6069 -1. H-SEBACATE,AQ C10H17O4- Hseb- C(10)H(17)O(4)-(1) ref:G6 16.JUN.92 -155040. -246230. 86.7 24.423 48.6302 -6.4512 -4.7893 129.2733 -2.6394 0.3158 -1. H-SUBERATE,AQ C8H13O4- Hsub- C(8)H(13)O(4)-(1) REF:G6 17.JUN.92 -162340. -238130. 73.2 20.168 38.9836 -4.253 -4.3905 89.8033 -3.1533 0.5205 -1. H-SUCCINATE,AQ C4H504- Hsuc- C(4)H(5)O(4)-(1) ref:G6 16.JUN.92 -172060. -217350. 45.2 11.6617 19.7057 0.1226 -3.5935 26.117 -3.9932 0.9446 -1. H2,AQ H2(0) H2(AQ) H(2)+(0) ref:3 13.Jul.87 4236. -1000. 13.800 5.1427 4.7758 3.8729 -2.9764 27.6251 5.0930 -0.2090 0. H2AsO3-_orig H2AsO3(-) H2AsO3- H(2)As(1)O(3)-(1) ref:2 3.Jul.87 -140330. -170840. 26.400 5.7934 6.3646 3.2485 -3.0421 15.8032 -3.6253 1.2305 -1. H2AsO4- H2AsO4(-) H2AsO4- H(2)As(1)O(4)-(1) ref:G9 11.Nov.97 -180010. -217390. 28.0 6.7429 8.6835 2.3351 -3.1379 16.9206 -3.1567 1.2055 -1. H2P2O7-2 H2P2O7(-2) H2P2O7-2 H(2)P(2)O(7)-(2) ref:G9 11.Nov.97 -480400. -544600. 39.0 9.0963 14.4299 0.0760 -3.3754 40.6359 0.5505 2.6218 -2. H2PO4- H2PO4(-) H2PO4- H(2)P(1)O(4)-(1) ref:G9 06.Nov.97 -270140. -309820. 21.6 6.4875 8.0594 2.5823 -3.1122 14.0435 -4.4605 1.3003 -1. H2S,AQ_orig H2S(0) H2S(AQ) H(2)S(1)+(0) ref:3 26.Jun.87 -6673. -9001. 30.000 6.5097 6.7724 5.9646 -3.0590 32.3000 4.7300 -0.1000 0. H3VO4,AQ H3VO4(0) H3VO4(AQ) H(3)V(1)O(4)+(0) ref:G9 13.Nov.97 -249200. -284600. 37.1 6.9310 9.1392 2.1640 -3.1567 15.3166 0.8561 -0.2218 0. H2VO4- H2VO4(-) H2VO4- H(2)V(1)O(4)-(1) ref:G9 13.Nov.97 -243990. -280620. 29.0 6.4502 7.9653 2.6252 -3.1082 38.1088 4.2579 1.1898 -1. H3P2O7- H3P2O7(-) H3P2O7- H(3)P(2)O(7)-(1) ref:G9 11.Nov.97 -483600. -544100. 51.0 9.1292 14.5122 0.0398 -3.3788 35.9785 4.5838 0.8568 -1. H3PO4,AQ H3PO4(0) H3PO4(AQ) H(3)P(1)O(4)+(0) ref:3 11.Jul.87 -273100. -307920. 38.000 8.2727 12.4182 0.8691 -3.2924 17.9708 1.7727 -0.2200 0. HAsO4-2 HAsO4(-2) HAsO4-2 H(1)As(1)O(4)-(2) ref:G9 11.Nov.97 -170790. -216620. -0.4 4.3994 2.9611 4.5853 -2.9013 7.9908 -12.7102 3.2197 -2. HCO3- HCO3(-) HCO3- H(1)C(1)O(3)-(1) ref:G9 06.Nov.97 -140282. -164898. 23.53 7.5621 1.1505 1.2346 -2.8266 12.9395 -4.7579 1.2733 -1. HCrO4- HCrO4(-) HCrO4- H(1)Cr(1)O(4)-(1) ref:G9 07.Nov.97 -183700. -210000. 46.6 8.2211 12.2925 0.9174 -3.2871 15.5492 -2.7290 0.9230 -1. HEPTANOATE,AQ C7H1302- N-HEP8- C(7)H(13)O(2)-(1) REF:G6 28.FEB.92 -78525. -145620. 52. 18.0474 33.1726 -0.6108 -4.1503 124.5591 -2.7582 0.8417 -1. HEPTANOIC-ACID,AQ C7H14O2 HPAC(AQ) C(7)H(14)O(2)+(0) REF:G6 17.JUN.92 -85200. -145080. 76.2 19.7454 38.0251 -4.0341 -4.3509 126.1711 9.4836 -0.0822 0. HEXANOATE,AQ C6H11O2- N-HEX8- C(6)H(11)O(2)-(1) REF:G6 28.FEB.92 -80490. -139870. 45.3 16.07 29.6995 -2.153 -4.0067 104.8115 -3.0151 0.9427 -1. HEXANOIC-ACID,AQ C6H12O2 HXAC(AQ) C(6)H(12)O(2)+(0) REF:G6 6.MAR.92 -87120. -139290. 69.5 17.6709 33.3251 -2.97 -4.1566 108.8183 7.389 -0.1266 0. HF,AQ HF(0) HF(AQ) H(1)F(1)+(0) ref:3 7.Feb.89 -71662. -76835. 22.500 3.4753 0.7042 5.4732 -2.8081 14.3647 -0.1828 -0.0007 0. HF2- HF2(-) HF2- H(1)F(2)-(1) ref:2 12.Jul.87 -138160. -155340. 22.100 5.2263 4.9797 3.7928 -2.9849 -1.3751 -9.7974 1.2934 -1. HISTIDINE,AQ C6H9N3O2 HIS(AQ) C(6)H(9)O(2)N(3)+(0) ref:PC1 29.Nov.06 -48420. -108200. 66.00 24.32 4.80 7.52 -6.05 81.6 -11.30 0.27 0. HISTIDINE+,AQ C6H10N3O2+ HIS+ C(6)H(10)O(2)N(3)+(1) ref:PC1 29.Nov.06 -56700. -115250. 70.13 26.64 -3.40 -0.88 -3.07 88.0 -12.00 0.50 1. HNO3,AQ HNO3(0) HNO3(AQ) H(1)N(1)O(3)+(0) ref:G9 11.Nov.97 -24730. -45410. 42.7 7.1623 9.7063 1.9367 -3.1802 13.8907 0.6320 -0.3066 0. HO2- HO2(-) HO2- H(1)O(2)-(1) ref:G9 11.Nov.97 -16090. -38320. 5.7 2.6566 -1.2961 6.2619 -2.7253 -1.5190 -10.6529 1.5449 -1. HPO4-2 HPO4(-2) HPO4-2 H(1)P(1)O(4)-(2) ref:G9 06.Nov.97 -260310. -308815. -8.0 3.6315 1.0857 5.3233 -2.8239 2.7357 -14.9103 3.3363 -2. HS-_orig HS(-) HS- H(1)S(1)-(1) ref:G9 07.Nov.97 2860. -3850. 16.3 5.0119 4.9799 3.4765 -2.9849 3.42 -6.27 1.4410 -1. HSO3- HSO3(-) HSO3- H(1)S(1)O(3)-(1) ref:G9 07.Nov.97 -126130. -149670. 33.4 6.7014 8.5816 2.3771 -3.1338 15.6949 -3.3198 1.1233 -1. HSO4- HSO4(-) HSO4- H(1)S(1)O(4)-(1) ref:G9 07.Nov.97 -180630. -212500. 30.0 6.9788 9.2590 2.1108 -3.1618 20.0961 -1.9550 1.1748 -1. HSO5- HSO5(-) HSO5- H(1)S(1)O(5)-(1) ref:G9 13.Nov.97 -152370. -185380. 50.7 8.9391 14.0430 0.2349 -3.3594 35.7254 4.4819 0.8611 -1. HSe- HSe(-) HSe- H(1)Se(1)-(1) ref:G9 13.Nov.97 10500. 3800. 19. 4.9823 4.3855 4.0227 -2.9602 6.9147 -7.0678 1.340 -1. H2SeO3,AQ HSeO3(0) H2SeO3(AQ) H(2)Se(1)O(3)+(0) ref:G9 13.Nov.97 -101850. -121290. 49.7 7.9475 11.6240 1.1819 -3.2594 22.9944 4.1356 -0.4127 0. HSeO3- HSeO3(-) HSeO3- H(1)Se(1)O(3)-(1) ref:G9 13.Nov.97 -98340. -122980. 32.3 6.4061 7.8624 2.6551 -3.1039 20.4808 -1.7105 1.1402 -1. HSeO4- HSeO4(-) HSeO4- H(1)Se(1)O(4)-(1) ref:G9 13.Nov.97 -108100. -139000. 35.7 7.5244 10.5922 1.5837 -3.2168 23.2855 -0.5697 1.0885 -1. HSiO3- HSiO3(-) HSiO3- H(1)Si(1)O(3)-(1) ref:5 18.Sep.97 -242801. -273872. 5. 2.9735 -0.5158 5.9467 -2.7575 8.1489 -7.3123 1.5511 -1. HVO4-2 HVO4(-2) HVO4-2 H(1)V(1)O(4)-(2) ref:G9 13.Nov.97 -233000. -277000. 4. 4.5410 3.3077 4.4469 -2.9156 86.3755 14.7484 3.1527 -2. He,AQ He(0) He(AQ) He(1)+(0) ref:3 13.Jul.87 4658. -150. 14.020 3.4722 0.6967 5.4762 -2.8078 26.0707 4.5634 -0.2123 0. Hg+2 Hg(+2) Hg+2 Hg(1)+(2) ref:2 1.Jul.87 39360. 40670. -8.680 -0.5280 -9.0707 9.3152 -2.4040 18.0613 -2.5865 1.1512 2. HgOH+ HgOH(+1) HgOH+ Hg(1)O(1)H(1)+(1) ref:G9 14.Nov.97 -12700. -20400. 16.7 1.2505 -4.7196 7.5872 -2.5838 36.1808 6.4374 0.2998 1. HgO,AQ HgO(0) HgO(AQ) Hg(1)O(1)+(0) ref:G9 14.Nov.97 -8900. -19200. 8.2 0.6191 -6.2664 8.2051 -2.5198 -8.6440 -8.0863 -0.0300 0. HHgO2- HHgO2(-1) HHgO2- H(1)Hg(1)O(2)-(1) ref:G9 14.Nov.97 -45200. -73800. 2.3 1.8118 -3.3572 7.0689 -2.6401 3.7588 -8.9825 1.5962 -1. Hg2+2 Hg2(+2) Hg2+2 Hg(2)+(2) ref:G9 13.Nov.97 36710. 39880. 15.71 4.0263 2.0479 4.9491 -2.8636 21.8090 -0.2234 0.8201 2. Ho+2 Ho(+2) Ho+2 Ho(1)+(2) ref:G9 13.Nov.97 -96900. -94200. -4.3 0.0094 -7.7516 8.7810 -2.4584 9.9946 -5.2956 1.1216 2. Ho+3 Ho(+3) Ho+3 Ho(1)+(3) ref:G9 07.Nov.97 -161400. -169000. -54.3 -3.1198 -15.3992 11.8026 -2.1424 8.6686 -9.8178 2.3899 3. Ho+4 Ho(+4) Ho+4 Ho(1)+(4) ref:G9 13.Nov.97 -30500. -48300. -104.2 -4.3164 -18.3144 12.9330 -2.0218 39.9963 -3.2789 3.7484 4. I- I(-) I- I(1)-(1) ref:G9 07.Nov.97 -12410. -13600. 25.50 7.7623 8.2762 1.4609 -3.1211 -6.27 -4.944 1.2934 -1. I3- I3(-) I3- I(3)-(1) ref:2 12.Jul.87 -12300. -12300. 57.200 9.8500 16.2697 -0.6447 -3.4516 20.8712 -0.3661 0.7628 -1. HIO,AQ HIO(0) HIO(AQ) H(1)I(1)O(1)+(0) ref:G9 13.Nov.97 -23700. -33000. 22.8 3.8979 1.7354 5.0694 -2.8506 0.7260 -4.9085 -0.0053 0. IO- IO(-) IO- I(1)O(1)-(1) ref:G9 13.Nov.97 -9200. -25700. -1.4 0.6131 -6.2757 8.1983 -2.5195 1.1172 -10.0825 1.6530 -1. IO3- IO3(-) IO3- I(1)O(3)-(1) ref:G9 07.Nov.97 -30600. -52900. 28.3 5.7148 6.1725 3.3240 -3.0342 7.7293 -6.3345 1.2002 -1. IO4- IO4(-) IO4- I(1)O(4)-(1) ref:G9 13.Nov.97 -14000. -36200. 53.0 9.2831 14.8827 -0.0933 -3.3942 12.6081 -3.4419 0.8264 -1. ISOLEUCINE,AQ C6H13NO2 ILE(AQ) C(6)H(13)O(2)N(1)+(0) ref:PC1 29.Nov.06 -81990. -151600. 49.70 24.49 6.55 18.16 -7.76 99.7 -3.60 0.09 0. In+3 In(+3) In+3 In(1)+(3) ref:G9 11.Nov.97 -23400. -25000. -63.0 -2.2361 -13.2378 10.9433 -2.2316 20.3744 -6.2122 2.5346 3. InOH+2 InOH(+2) InOH+2 In(1)O(1)H(1)+(2) ref:G9 13.Nov.97 -74600. -94700. -44.7 2.0372 -2.8058 6.8493 -2.6629 30.2531 -0.2234 1.7366 2. InO+ InO(+1) InO+ In(1)O(1)+(1) ref:G9 13.Nov.97 -69400. -76900. -2.6 2.5804 -1.4833 6.3385 -2.7176 -22.2654 -14.8084 0.5907 1. HInO2,AQ HInO2(0) HInO2(AQ) H(1)In(1)O(2)+(0) ref:G9 13.Nov.97 -119800. -135100. 27.2 4.2864 2.6831 4.6987 -2.8898 -44.5111 -20.5527 -0.0300 0. InO2- InO2(-1) InO2- In(1)O(2)-(1) ref:G9 13.Nov.97 -106700. -125300. 15.9 4.3832 2.9224 4.5983 -2.8997 -20.4685 -16.7435 1.3901 -1. K+ K(+) K+ K(1)+(1) ref:G9 06.Nov.97 -67510. -60270. 24.15 3.5590 -1.4730 5.4350 -2.712 7.40 -1.791 0.1927 1. KBr,AQ KBr(0) KBr(AQ) K(1)Br(1)+(0) ref:5 18.Sep.97 -90010. -86320. 47.5 8.058 11.897 1.067 -3.2708 1.4496 -4.658 -0.005 0. KCl,AQ KCl(0) KCl(AQ) K(1)Cl(1)+(0) ref:5 18.Sep.97 -95430. -95390. 42.25 6.9932 9.297 2.0889 -3.1633 0.9522 -4.7253 -0.038 0. KHSO4,AQ KHSO4(0) KHSO4(AQ) K(1)H(1)S(1)O(4)+(0) ref:5 2.Oct.97 -243400. -267400. 55. 9.1226 14.4964 0.0453 -3.3782 39.9849 8.723 -0.001 0. KI,AQ KI(0) KI(AQ) K(1)I(1)+(0) ref:5 18.Sep.97 -77740. -71829. 49.2 9.8369 16.2406 -0.6402 -3.4503 2.7214 -4.216 -0.005 0. KOH,AQ KOH(0) KOH(AQ) K(1)O(1)H(1)+(0) ref:G9 13.Nov.97 -104500. -120200. 25.9 3.7938 1.4839 5.1619 -2.8402 -6.1240 -7.2104 -0.0300 0. KSO4- KSO4(-) KSO4- K(1)S(1)O(4)-(1) ref:5 18.Sep.97 -246640. -276980. 35. 5.9408 6.7274 3.0989 -3.0571 9.9089 -5.2549 1.0996 -1. Kr,AQ Kr(0) Kr(AQ) Kr(1)+(0) ref:3 13.Jul.87 3554. -3650. 15.060 6.2721 7.5333 2.7891 -3.0904 37.8226 8.6985 -0.2281 0. LACTATE,AQ C3H5O3- lac8 C(3)H(5)O(3)-(1) ref:G6 17.JUN.92 -122530. -164070. 31.9 9.8498 12.8244 8.099 -3.3091 44.9518 -3.7823 1.1469 -1. LACTIC-ACID,AQ C3H6O3 lacac C(3)H(6)O(3)+(0) ref:G6 16.JUN.92 -127800. -164000. 49.8 11.172 17.2432 3.8083 -3.4917 61.0199 1.629 -0.2572 0. LEUCINE,AQ C6H13NO2 LEU(AQ) C(6)H(13)O(2)N(1)+(0) ref:PC1 29.Nov.06 -84200. -153600. 50.41 24.68 7.51 19.93 -8.37 102.7 -3.30 0.09 0. La+3 La(+3) La+3 La(1)+(3) ref:G9 07.Nov.97 -164000. -169600. -52.0 -2.7880 -14.3824 10.9602 -2.1844 4.2394 -10.6122 2.1572 3. Li+ Li(+) Li+ Li(1)+(1) ref:G9 06.Nov.97 -69933. -66552. 2.70 -0.0237 -0.0690 11.5800 -2.7761 19.2 -0.24 0.4862 1. LiCl,AQ LiCl(0) LiCl(AQ) Li(1)Cl(1)+(0) ref:5 18.Sep.97 -99250. -105680. 13.14 5.5837 5.8554 3.4416 -3.021 17.7136 1.1006 -0.038 0. LiOH,AQ LiOH(0) LiOH(AQ) Li(1)O(1)H(1)+(0) ref:G9 13.Nov.97 -108000. -121500. 1.9 2.2749 -2.2242 6.6181 -2.6870 9.8752 -1.6493 -0.0300 0. Lu+3 Lu(+3) Lu+3 Lu(1)+(3) ref:G9 07.Nov.97 -159400. -167900. -63.1 -3.5630 -16.4812 12.2279 -2.0977 9.5650 -9.7160 2.4554 3. Lu+4 Lu(+4) Lu+4 Lu(1)+(4) ref:G9 13.Nov.97 27000. 9800. -108.0 -4.3487 -18.3921 12.9608 -2.0186 39.9042 -3.5234 3.8147 4. LYSINE,AQ C6H14N2O2 LYS(AQ) C(6)H(14)O(2)N(2)+(0) ref:PC1 29.Nov.06 -80680. -159330. 57.91 24.56 8.30 24.43 -9.53 86.6 -10.90 0.07 0. LYSINE+,AQ C6H15N2O2+ LYS+ C(6)H(15)O(2)N(2)+(1) ref:PC1 29.Nov.06 -92890. -170370. 61.82 28.62 -1.51 4.47 -3.99 95.2 -8.00 1.21 1. LYSINE-,AQ C6H13N2O2- LYS- C(6)H(13)O(2)N(2)-(1) ref:PC1 29.Nov.06 -66310.0 -146340. 53.27 28.29 10.53 2.97 -7.61 133.7 -18.00 2.67 -1. m-TOLUATE,AQ C8H7O2- M-TOL8- C(8)H(7)O(2)-(1) REF:G6 28.FEB.92 -52150. -95350. 39.9 15.8115 29.1099 -2.01 -3.9823 96.2963 -3.1302 1.0242 -1. m-TOLUIC-ACID,AQ C8H8O2 M-TOLAC C(8)H(8)O(2)+(0) REF:G6 28.FEB.92 -57960. -95450. 59.3 16.9981 31.7988 -2.6205 -4.0935 105.7976 7.0926 -0.1942 0. MALONATE,AQ C3H2O4-2 Mal-2 C(3)H(2)O(4)-(2) REF:G6 17.JUN.92 -163760. -209000. 12.8 8.0442 11.503 1.9943 -3.2544 -27.6299 -4.8985 3.0192 -2. MALONIC-ACID,AQ C3H4O4 MALAC C(3)H(4)O(4)+(0) REF:G6 28.FEB.92 -175420. -207870. 55.7 10.8349 17.834 0.5436 -3.5162 38.762 -1.167 -0.2181 0. METHANAMINE,AQ CH3NH2 MEAM(AQ) C(1)H(5)N(1)+(0) ref:4 4.Sep.87 5040. -16320. 30.5 7.4547 6.7824 10.8884 -3.0593 39.0324 -1.5527 -0.1219 0. METHANE,AQ CH4 CH4(aq) C(1)H(4)+(0) ref:G18 04.Oct.00 -8140. -20930. 21.0 18. -15. -67.9 11. 40.9 6.5 -0.397 0. METHANOL,AQ CH3OH MEOH(aq) C(1)H(4)O(1)+(0) ref:G18 04.Oct.00 -42020. -58880. 31.64 8.4 4.1 -0.2 -1. 34.4 1. -0.15 0. METHIONINE,AQ C5H11NO2S MET(AQ) C(5)H(11)O(2)N(1)S(1)+(0) ref:PC1,PC4 09.Jul.15 -76960. -135210. 62.81 24.95 6.90 13.59 -7.77 85.3 -6.60 0.13 0. Mg(CO3),AQ Mg(CO3)(0) Mg(CO3)(AQ) Mg(1)C(1)O(3)+(0) ref:5 JAN.91 -238760. -270570. -24.000 -0.545 -9.113 9.332 -2.402 -10.499 -8.706 -0.038 0. Mg(HCO3)+ Mg(HCO3)(+) Mg(HCO3)+ Mg(1)H(1)C(1)O(3)+(1) ref:G7A JAN.91 -250200. -275750. -3.000 3.271 0.206 5.669 -2.788 47.284 9.340 0.599 1. Mg+2 Mg(+2) Mg+2 Mg(1)+(2) ref:G9 06.Nov.97 -108505. -111367. -33.00 -0.8217 -8.5990 8.3900 -2.390 20.80 -5.892 1.5372 2. MgCl+ MgCl(+) MgCl+ Mg(1)Cl(1)+(1) ref:5 18.Sep.97 -139700. -150933. -19. 2.223 -2.3505 6.6669 -2.6818 28.6016 2.058 0.8449 1. MgF+ MgF(+) MgF+ Mg(1)F(1)+(1) ref:5 18.Sep.97 -177690. -190950. -28.07 -0.2975 -8.5049 9.0858 -2.4274 38.0239 4.9301 0.9706 1. MgOH+ MgOH(+) MgOH+ Mg(1)O(1)H(1)+(1) ref:G9 13.Nov.97 -149255. -152955. -19.1 2.3105 -2.1365 6.5827 -2.6906 32.0008 3.2394 0.8449 1. Mn+2 Mn(+2) Mn+2 Mn(1)+(2) ref:G9 07.Nov.97 -55100. -52900. -16.2 -0.1015 -8.0040 8.8400 -2.4480 16.6672 -3.8697 1.4006 2. Mn+3 Mn(+3) Mn+3 Mn(1)+(3) ref:G9 13.Nov.97 -20300. -30700. -74. -2.9320 -14.9340 11.6041 -2.1615 16.0611 -8.2492 2.7025 3. MnCl+ MnCl(+) MnCl+ Mn(1)Cl(1)+(1) ref:5 2.Oct.97 -86290. -88280. 12. 2.8119 -0.9126 6.1017 -2.7412 24.2838 2.0824 0.3686 1. MnOH+ MnOH(+1) MnOH+ Mn(1)O(1)H(1)+(1) ref:G9 13.Nov.97 -97300. -106800. 0.3 0.3213 -6.9901 8.4821 -2.4899 16.2994 -1.2623 0.5464 1. MnO,AQ MnO(+0) MnO(AQ) Mn(1)O(1)+(0) ref:G9 13.Nov.97 -81500. -99100. -2.5 -0.0376 -7.8656 8.8229 -2.4537 -1.5528 -5.6215 -0.0300 0. HMnO2- HMnO2(-1) HMnO2- H(1)Mn(1)O(2)-(1) ref:G9 13.Nov.97 -121000. -149900. -9.1 1.0354 -5.2480 7.8003 -2.5619 20.5255 -3.7067 1.7685 -1. MnO2-2 MnO2(-2) MnO2-2 Mn(1)O(2)-(2) ref:G9 13.Nov.97 -102600. -133300. -15.2 1.1489 -4.9713 7.6937 -2.5734 -4.0375 -17.5991 3.4408 -2. MnO4- MnO4(-) MnO4- Mn(1)O(4)-(1) ref:G9 07.Nov.97 -107600. -129900. 46.5 7.8248 11.3277 1.2912 -3.2472 13.6317 -3.4012 0.9248 -1. MnO4-2 MnO4(-2) MnO4-2 Mn(1)O(4)-(2) ref:G9 13.Nov.97 -120400. -156600. 15.5 5.6596 6.0368 3.3786 -3.0285 -5.2910 -16.5602 2.9803 -2. MnSO4,AQ MnSO4(0) MnSO4(AQ) Mn(1)S(1)O(4)+(0) ref:5 2.Oct.97 -235640. -266750. 5. 2.1354 -2.5645 6.751 -2.6729 -6.2564 -7.2308 -0.038 0. HMoO4- HMoO4(-1) HMoO4- H(1)Mo(1)O(4)-(1) ref:G9 13.Nov.97 -206400. -238500. 32.5 7.7320 11.0966 1.3908 -3.2376 33.3930 2.7912 1.1359 -1. MoO4-2 MoO4(-2) MoO4-2 Mo(1)O(4)-(2) ref:G9 07.Nov.97 -200400. -238300. 9. 6.9651 2.7095 18.6617 -2.8909 6.6829 -12.7102 3.0777 -2. N-BUTANE,AQ C4H10 n-BUT(AQ) C(4)H(10)+(0) ref:4 31.Aug.87 36. -36230. 40.02 12.8905 23.6960 -3.5683 -3.7585 79.0569 24.2408 -0.6061 0. BUTANOATE,AQ C4H7O2- BUT8 C(4)H(7)O(2)-(1) REF:G6 17.JUN.92 -84650. -128630. 31.8 11.7724 17.0492 7.4458 -3.4837 62.3135 -3.5666 1.1469 -1. N-BUTYLBENZENE,AQ C6H5C4H9 n-BUBN(aq) C(10)H(14)+(0) ref:4 31.Aug.87 36110. -14430. 62.8 21.4550 34.7658 13.1931 -4.2162 145.8054 7.1676 -0.6110 0. N-HEPTANE,AQ C7H16 n-HEPT(AQ) C(7)H(16)+(0) ref:4 31.Aug.87 6470. -52950. 60.0 19.2745 39.2810 -9.6879 -4.4028 112.8980 36.9721 -0.9086 0. N-HEPTYLBENZENE,AQ C6H5C7H15 n-HPBN(aq) C(13)H(20)+(0) ref:4 2.Sep.87 42640. -31090. 82.9 27.8384 47.5238 14.2453 -4.7435 197.8642 11.4670 -0.9154 0. N-HEXANE,AQ C6H14 HEX(aq) C(6)H(14)+(0) REF:G18 04.Oct.00 4600. -47490. 53.18 45.7 -4.8 -124. 2.9 108. 23. -0.466 0. N-HEXYLBENZENE,AQ C6H5C6H13 n-HXBN(aq) C(12)H(18)+(0) ref:4 2.Sep.87 40390. -25590. 76.2 25.7106 43.2732 13.8894 -4.5678 180.5115 10.0338 -0.8140 0. N-OCTANE,AQ C8H18 n-OCT(AQ) C(8)H(18)+(0) ref:4 31.Aug.87 8580. -59410. 63.8 21.4171 44.5126 -11.7437 -4.6191 124.7924 41.2905 -0.9662 0. N-OCTYLBENZENE,AQ C6H5C8H17 n-OCBN(aq) C(14)H(22)+(0) ref:4 2.Sep.87 44690. -36760. 89.6 29.9662 51.7744 14.6016 -4.9193 215.2173 12.9001 -1.0169 0. N-PENTANE,AQ C5H12 n-PENT(AQ) C(5)H(12)+(0) ref:4 31.Aug.87 2130. -41560. 47.5 15.0143 28.8771 -5.5949 -3.9727 89.2070 28.1315 -0.7193 0. N-PENTYLBENZENE,AQ C6H5C5H11 n-PEBN(aq) C(11)H(16)+(0) ref:4 2.Sep.87 38210. -19750. 69.5 23.5828 39.0164 13.5490 -4.3918 163.1584 8.6007 -0.7125 0. N-PROPYLBENZENE,AQ C6H5C3H7 n-PRBN(aq) C(9)H(12)+(0) ref:4 31.Aug.87 34170. -8630. 56.1 19.3272 30.5152 12.8372 -4.0404 128.4523 5.7345 -0.5096 0. N2,AQ N2(0) N2(AQ) N(2)+(0) ref:3 7.Feb.89 4347. -2495. 22.900 6.2046 7.3685 2.8539 -3.0836 35.7911 8.3726 -0.3468 0. NH3,AQ NH3(0) NH3(AQ) N(1)H(3)+(0) ref:3 13.Jul.87 -6383. -19440. 25.770 5.0911 2.7970 8.6248 -2.8946 20.3000 -1.1700 -0.0500 0. NH4+ NH4(+) NH4+ N(1)H(4)+(1) ref:G9 06.Nov.97 -18990. -31850. 26.57 3.8763 2.3448 8.5605 -2.8759 17.45 -0.021 0.1502 1. NO2- NO2(-) NO2- N(1)O(2)-(1) ref:G9 06.Nov.97 -7700. -25000. 29.4 5.5864 5.8590 3.4472 -3.0212 3.4260 -7.7808 1.1847 -1. NO3- NO3(-) NO3- N(1)O(3)-(1) ref:G9 06.Nov.97 -26507. -49429. 35.12 7.3161 6.7824 -4.6838 -3.0594 7.70 -6.725 1.0977 -1. NONANOATE,AQ C9H17O2- N-NON8- C(9)H(17)O(2)-(1) REF:G6 28.FEB.92 -74770. -156990. 65.4 22.3974 44.0392 -5.4082 -4.5995 164.0445 -2.2443 0.6387 -1. NONANOIC-ACID,AQ C9H18O2 NOAC C(9)H(18)O(2)+(0) REF:G6 28.FEB.92 -81220. -156530. 89.6 24.0995 47.8926 -6.2728 -4.7588 160.8768 13.6727 0.0066 0. Na+ Na(+) Na+ Na(1)+(1) ref:G9 06.Nov.97 -62591. -57433. 13.96 1.8390 -2.2850 3.2560 -2.726 18.18 -2.981 0.3306 1. NaBr,AQ NaBr(0) NaBr(AQ) Na(1)Br(1)+(0) ref:5 18.Sep.97 -85610. -84830. 34.1 6.1257 7.1789 2.9214 -3.0757 10.1926 -1.4111 -0.07 0. NaCl,AQ NaCl(0) NaCl(AQ) Na(1)Cl(1)+(0) ref:5 16.Sep.97 -92910. -96160. 28. 5.0364 4.5189 3.9669 -2.9658 10.798 -1.3031 -0.038 0. NaF,AQ NaF(0) NaF(AQ) Na(1)F(1)+(0) ref:5 18.Sep.97 -128570. -135860. 12. 2.5336 -1.5922 6.3689 -2.7131 12.3804 -0.7531 -0.038 0. NaHSiO3,AQ NaHSiO3(0) NaHSiO3(AQ) Na(1)H(1)Si(1)O(3)+(0) ref:5 2.Oct.97 -307890. -333894. 10. 3.4928 0.75 5.4483 -2.81 20.2395 1.9785 -0.038 0. NaI,AQ NaI(0) NaI(AQ) Na(1)I(1)+(0) ref:5 JAN.91 -72900. -69101. 37.7 7.6488 10.8979 1.4597 -3.2295 12.1001 -0.969 -0.001 0. NaOH,AQ NaOH(0) NaOH(AQ) Na(1)O(1)H(1)+(0) ref:G9 13.Nov.97 -99900. -112300. 10.7 2.2338 -2.3287 6.6683 -2.6826 4.0146 -3.6863 -0.0300 0. Nd+2 Nd(+2) Nd+2 Nd(1)+(2) ref:G9 13.Nov.97 -100200. -96100. -0.5 0.0860 -7.5654 8.7097 -2.4661 9.0616 -5.4382 1.0649 2. Nd+3 Nd(+3) Nd+3 Nd(1)+(3) ref:G9 07.Nov.97 -160600. -166500. -49.5 -3.3707 -14.5452 8.3211 -2.1777 1.6236 -11.8344 2.2550 3. Nd+4 Nd(+4) Nd+4 Nd(1)+(4) ref:G9 13.Nov.97 -47000. -62900. -98.7 -4.2742 -18.2128 12.8958 -2.0260 40.2772 -2.9327 3.6707 4. Ne,AQ Ne(0) Ne(AQ) Ne(1)+(0) ref:3 13.Jul.87 4565. -870. 16.740 4.4709 3.1352 4.5177 -2.9086 27.0977 5.0523 -0.2535 0. Ni+2 Ni(+2) Ni+2 Ni(1)+(2) ref:G9 07.Nov.97 -10900. -12900. -30.8 -1.6942 -11.9181 10.4344 -2.2863 13.1905 -5.4179 1.5067 2. NiCl+ NiCl(+) NiCl+ Ni(1)Cl(1)+(1) ref:5 16.Sep.97 -40920. -51400. -17. 1.1319 -5.0147 7.714 -2.5716 18.3863 -1.3846 0.8111 1. NiOH+ NiOH(+) NiOH+ Ni(1)O(1)H(1)+(1) ref:G9 13.Nov.97 -52850. -67650. -18. -0.7075 -9.5051 9.4760 -2.3860 31.9091 3.2801 0.8222 1. NiO,AQ NiO(0) NiO(AQ) Ni(1)O(1)+(0) ref:G9 13.Nov.97 -39340. -56230. 25. -1.4334 -11.2786 10.1751 -2.3126 11.7507 -0.9975 -0.0300 0. HNiO2- HNiO2(-1) HNiO2- H(1)Ni(1)O(2)-(1) ref:G9 13.Nov.97 -81980. -118760. -36. -0.8143 -9.7619 9.5688 -2.3753 54.2564 6.7430 2.1664 -1. NiO2-2 NiO2(-2) NiO2-2 Ni(1)O(2)-(2) ref:G9 13.Nov.97 -64200. -101800. -38.9 -0.4814 -8.9493 9.2495 -2.4089 30.9114 -6.5993 3.7992 -2. o-TOLUATE,AQ C8H7O2- O-TOL8- C(8)H(7)O(2)-(1) REF:G6 28.FEB.92 -49440. -94070. 35.1 15.8364 29.1695 -2.0312 -3.9848 103.704 -3.0466 1.0977 -1. o-TOLUIC-ACID,AQ C8H8O2 O-TOLAC C(8)H(8)O(2)+(0) REF:G6 17.JUN.92 -54770. -92640. 57.9 16.9949 31.7947 -2.6262 -4.0933 102.8349 6.7369 -0.2035 0. O2,AQ O2(0) O2(AQ) O(2)+(0) ref:3 26.Jun.87 3954. -2900. 26.040 5.7889 6.3536 3.2528 -3.0417 35.3530 8.3726 -0.3943 0. OCTANOATE,AQ C8H15O2- N-OCT8- C(8)H(15)O(2)-(1) REF:G6B 2.Jun.98 -76770. -151657. 58.7 20.3271 39.3469 -4.3421 -4.4055 140.0102 -2.5545 0.7402 -1. OCTANOIC-ACID,AQ C8H16O2 OCAC(AQ) C(8)H(16)O(2)+(0) REF:G6 6.MAR.92 -83450. -151050. 82.9 21.9224 42.9621 -5.1613 -4.555 143.5241 11.5781 -0.0378 0. OH- OH(-) OH- O(1)H(1)-(1) ref:G9 06.Nov.97 -37595. -54977. -2.56 1.2527 0.0738 1.8423 -2.7821 4.15 -10.346 1.7246 -1. OXALATE,AQ C2O4-2 Ox-2 C(2)O(4)-(2) REF:G6 17.JUN.92 -161100. -197200. 10.9 6.9414 9.6716 0.8669 -3.1787 -10.7618 -18.6787 3.048 -2. OXALIC-ACID,AQ C2H2O4 OXAC C(2)H(2)O(4)+(0) REF:G6 28.FEB.92 -168640. -194580. 44. 8.4291 12.3793 1.7866 -3.2907 25.4994 -2.7181 -0.2957 0. p-TOLUATE,AQ C8H7O2- p-TOL8- C(8)H(7)O(2)-(1) REF:G6 28.FEB.92 -52480. -96160. 38.3 15.8201 29.1311 -2.0189 -3.9832 81.8997 -3.312 1.0496 -1. p-TOLUIC-ACID,AQ C8H8O2 p-TOLAC C(8)H(8)O(2)+(0) REF:G6 17.JUN.92 -58440. -96190. 58.3 16.9958 31.7924 -2.6157 -4.0932 91.1907 5.2944 -0.2009 0. PENTANOATE,AQ C5H9O2- N-PEN8- C(5)H(9)O(2)-(1) REF:G6 17.JUN.92 -82630. -134380. 38.3 13.9304 24.8456 -1.0403 -3.806 86.5816 -3.2539 1.0496 -1. PENTANOIC-ACID,AQ C5H10O2 PEAC(AQ) C(5)H(10)O(2)+(0) REF:G6 6.MAR.92 -89240. -133690. 62.8 15.4596 28.3156 -1.8374 -3.9495 91.0659 5.245 -0.171 0. PHENOL,AQ C6H5OH PHOL(AQ) C(6)H(6)O(1)+(0) ref:G10 20.Nov.97 -12215. -36320. 45.5 13.4599 23.7816 -0.7952 -3.7620 67.7515 2.3700 -0.2857 0. PHENYLALANINE,AQ C9H11NO2 PHE(AQ) C(9)H(11)O(2)N(1)+(0) ref:PC1 29.Nov.06 -49430. -108900. 56.60 28.27 8.80 19.34 -9.38 108.1 -6.50 0.12 0. PIMELATE,AQ C7H10O4-2 pim-2 C(7)H(10)O(4)-(2) ref:G6 16.JUN.92 -158860. -234960. 39.6 16.8882 31.5501 -2.5641 -4.0832 26.7751 -4.1762 2.6147 -2. PIMELIC-ACID,AQ C7H12O4 PIMAC C(7)H(12)O(4)+(0) ref:G6 2.Jun.98 -172380. -253720. 89.1 19.8194 38.1932 -4.0727 -4.3578 88.4361 4.7214 0.0033 0. PO4-3 PO4(-3) PO4-3 P(1)O(4)-(3) ref:G9 07.Nov.97 -243500. -305300. -53.0 -0.5258 -9.0576 9.2927 -2.4045 -15.1599 -28.4155 5.6114 -3. PROLINE,AQ C5H9NO2 PRO(AQ) C(5)H(9)O(2)N(1)+(0) ref:PC1 29.Nov.06 -73560. -124100. 49.83 19.39 4.87 11.88 -5.68 63.6 -9.50 0.14 0. PROPANE,AQ C3H8 PRP(aq) C(3)H(8)+(0) ref:4 31.Aug.87 -1963. -30490. 33.37 10.7625 18.4948 -1.5133 -3.5435 66.3294 19.4946 -0.5053 0. PROPANAMINE,AQ C3H7NH2 PRAM(AQ) C(3)H(9)N(1)+(0) ref:G9 18.MAR.97 7010. -30680. 40.800 11.8178 15.5013 11.6113 -3.4197 72.9633 1.2188 -0.2779 0. PROPANOATE,AQ C3H5O2- PRO- C(3)H(5)O(2)-(1) REF:G6 28.FEB.92 -86780. -122630. 26.5 9.6992 12.1344 9.0612 -3.2805 52.3 -4.2 1.2276 -1. PROPANOIC-ACID,AQ C3H6O2 PRAC(AQ) C(3)H(6)O(2)+(0) REF:G6 6.MAR.92 -93450. -122470. 49.4 11.0057 18.7077 -0.7792 -3.5523 62.97 -1.19 -0.15 0. PROPANOL,AQ C3H7OH l-PROL(AQ) C(3)H(8)O(1)+(0) ref:4 24.jan.96 -41910. -75320. 41.4 11.3426 14.3252 12.1079 -3.3711 78.3142 1.6447 -0.2869 0. Pb+2 Pb(+2) Pb+2 Pb(1)+(2) ref:G9 06.Nov.97 -5710. 220. 4.2 -0.0051 -7.7939 8.8134 -2.4568 8.6624 -5.6216 1.0788 2. PbCl+ PbCl(+) PbCl+ Pb(1)Cl(1)+(1) ref:5 16.Sep.97 -39050. -38630. 28. 2.9756 -0.513 5.9446 -2.7577 10.2182 -2.0364 0.1281 1. PbCl2,AQ PbCl2(0) PbCl2(AQ) Pb(1)Cl(2)+(0) ref:5 16.Sep.97 -71200. -77700. 47.000 6.6429 8.4416 2.4251 -3.1279 6.9886 -2.6272 -0.038 0. PbCl3- PbCl3(-) PbCl3- Pb(1)Cl(3)-(1) ref:5 16.Sep.97 -102150. -117700. 59. 11.0547 19.2141 -1.8089 -3.5733 5.9698 -5.4586 0.7356 -1. PbCl4-2 PbCl4(-2) PbCl4-2 Pb(1)Cl(4)-(2) ref:5 2.Oct.97 -133177. -159209. 66. 16.1777 31.723 -6.7255 -4.0904 5.9335 -10.2007 2.2126 -2. PbOH+ PbOH(+) PbOH+ Pb(1)O(1)H(1)+(1) ref:G9 13.Nov.97 -53950. -68900. -10. 2.4669 -1.7600 6.4461 -2.7061 0.8970 -7.1085 0.7003 1. PbO,AQ PbO(0) PbO(AQ) Pb(1)O(1)+(0) ref:G9 13.Nov.97 -39350. -44700. 22. 2.8906 -0.7236 6.0351 -2.7490 -18.7244 -11.5899 -0.0300 0. HPbO2- HPbO2(-1) HPbO2- H(1)Pb(1)O(2)-(1) ref:G9 13.Nov.97 -81000. -104200. 18. 4.4403 3.0599 4.5482 -2.9054 -22.3600 -17.2935 1.3566 -1. Pd(OH)+ Pd(OH)+ Pd(OH)+ Pd(1)O(1)H(1)+(1) ref:G12 16.AUG.15 -13130. -24140. -3.4 0.1226 -7.4741 8.6697 -2.4699 19.2537 -0.4271 0.6063 1. PdSO4,AQ Pd(SO4)(AQ) Pd(SO4)(AQ) Pd(1)S(1)O(4)+(0) ref:G12 16.AUG.15 -139000. -173400. -0.90 2.3033 -2.1585 6.5951 -2.6897 -5.8662 -7.1207 -0.0300 0. Pd(SO4)2-2 Pd(SO4)2-(2) Pd(SO4)2-2 Pd(1)S(2)O(8)-(2) ref:G12 16.AUG.15 -319600. -388900. 19.20 6.5020 8.0916 2.5759 -3.1134 12.9036 -10.0499 2.9221 -2. Pd(SO4)3-4 Pd(SO4)3-4 Pd(SO4)3-4 Pd(1)S(3)O(12)-(4) ref:G12 16.AUG.15 -499900. -603900. 39.400 10.7074 18.3646 -1.4712 -3.5381 32.1972 -12.8569 5.8910 -4. Pd+2 Pd+2 Pd+2 Pd(II)ion ref:G12 9.APR.92 42200. 42540. -21.100 -0.3631 -8.6602 9.1359 -2.4209 17.1907 -4.1915 1.5579 2. PdCl+ PdCl+ PdCl+ Pd(1)Cl(1)+(1) ref:G12 16.AUG.15 3310. -3820. -3.9 2.6729 -1.2577 6.2503 -2.7269 24.1532 1.2501 0.6143 1. PdCl2,AQ PdCl2(AQ) PdCl2(AQ) Pd(1)Cl(2)+(0) ref:G12 16.AUG.15 -34080. -51390. 4.2 6.1933 7.3404 2.8664 -3.0824 28.0429 4.6650 -0.0300 0. PdCl3- PdCl3- PdCl3- Pd(1)Cl(3)-(1) ref:G12 16.AUG.15 -68390. -98890. 2.5 10.9057 18.8497 -1.6645 -3.5581 46.9452 6.0491 1.5895 -1. PdCl4-2 PdCl4-2 PdCl4-2 Pd(1)Cl(4)-(2) ref:G12 16.AUG.15 -102130. -149470. -11.70 16.1552 31.6662 -6.6980 -4.0880 61.6845 5.4024 3.3914 -2. PdO,AQ PdO(AQ) PdO(AQ) Pd(1)O(1)+(0) ref:G12 14.APR.92 -11500. -24320. -9.500 -0.4755 -8.9398 9.2560 -2.4093 3.1356 -3.9919 -0.0300 0. Pr+2 Pr(+2) Pr+2 Pr(1)+(2) ref:G9 13.Nov.97 -92700. -88400. 0.7 0.1064 -7.5128 8.6835 -2.4683 8.7551 -5.4789 1.0444 2. Pr+3 Pr(+3) Pr+3 Pr(1)+(3) ref:G9 07.Nov.97 -162600. -168800. -50.0 -3.2061 -14.2894 8.5328 -2.1882 3.9607 -11.2844 2.3369 3. Pr+4 Pr(+4) Pr+4 Pr(1)+(4) ref:G9 13.Nov.97 -72700. -88700. -98.5 -4.2742 -18.2128 12.8958 -2.0260 40.3357 -2.9123 3.6707 4. Pt(OH)+ Pt(OH)+ Pt(OH)+ Pt(1)O(1)H(1)+(1) ref:G12 14.APR.92 1560. -10700. -6.7 -0.0659 -7.9350 8.8518 -2.4509 21.9365 0.3468 0.6557 1. PtSO4,AQ Pt(SO4)(AQ) Pt(SO4)(AQ) Pt(1)S(1)O(4)+(0) ref:G12 16.AUG.15 -120300. -155900. -3.60 2.0253 -2.8370 6.8659 -2.6616 -6.6457 -7.3916 -0.0300 0. Pt(SO4)2-2 Pt(SO4)2-2 Pt(SO4)2-2 Pt(1)S(2)O(8)-(2) ref:G12 16.AUG.15 -300670. -371100. 16.40 6.2770 7.5454 2.7833 -3.0908 12.5104 -10.3208 2.9641 -2. Pt(SO4)3-4 Pt(SO4)3-4 Pt(SO4)3-4 Pt(1)S(3)O(12)-(4) ref:G12 16.AUG.15 -480400. -588600. 36.30 10.5204 17.9060 -1.2876 -3.5191 31.4399 -13.2501 5.9335 -4. Pt+2 Pt+2 Pt+2 Pt(1)+(2) ref:G12 9.apr.92 61600. 60900. -23.600 -0.6648 -9.3985 9.4293 -2.3904 16.8028 -4.4624 1.6005 2. PtCl+ PtCl+ PtCl+ Pt(1)Cl(1)+(1) ref:G12 14.apr.95 18380. 10030. -7.0 2.3363 -2.0793 6.5718 -2.6929 22.8210 0.6543 0.6557 1. PtCl2,AQ PtCl2(AQ) PtCl2(AQ) Pt(1)Cl(2)+(0) ref:G12 14.APR.95 -22290. -41110. 0.1 5.8026 6.3859 3.2424 -3.0429 24.6982 3.5025 -0.0300 0. PtCl3- PtCl3- PtCl3- Pt(1)Cl(3)-(1) ref:G12 14.APR.95 -57760. -90150. -3.1 10.4995 17.8547 -1.2658 -3.5170 42.0877 4.0842 1.6759 -1. PtCl4-2 PtCl4-2 PtCl4-2 Pt(1)Cl(4)-(2) ref:G12 16.AUG.15 -91210. -141200. -19.8 15.7103 30.5792 -6.2700 -4.0430 54.1382 2.3994 3.5100 -2. PtO,AQ PtO(AQ) PtO(AQ) Pt(1)O(1)+(0) ref:G12 14.APR.92 -1130. -15300. -13.0 -0.6945 -9.4705 9.4567 -2.3874 5.4799 -3.1771 -0.0300 0. Ra+2 Ra(+2) Ra+2 Ra(1)+(2) ref:G9 11.Nov.97 -134200. -126100. 12.9 0.3740 -6.8598 8.4279 -2.4953 5.7496 -5.9474 0.8644 2. Rb+ Rb(+) Rb+ Rb(1)+(1) ref:G9 06.Nov.97 -67800. -60020. 28.8 4.2913 -0.9041 7.4070 -2.7416 5.7923 -3.6457 0.1502 1. RbBr,AQ RbBr(0) RbBr(AQ) Rb(1)Br(1)+(0) ref:5 18.Sep.97 -91010. -85730. 54.2 8.4668 12.8952 0.6747 -3.312 -5.172 -6.9436 -0.01 0. RbCl,AQ RbCl(0) RbCl(AQ) Rb(1)Cl(1)+(0) ref:5 18.Sep.97 -97870. -96800. 48.56 7.4542 10.4227 1.6465 -3.2098 -5.6468 -7.1086 -0.01 0. RbF,AQ RbF(0) RbF(AQ) Rb(1)F(1)+(0) ref:5 18.Sep.97 -136450. -139710. 31.6 4.3647 2.8788 4.6115 -2.898 -3.2196 -6.2938 -0.001 0. RbI,AQ RbI(0) RbI(AQ) Rb(1)I(1)+(0) ref:5 18.Sep.97 -78900. -71720. 56.3 10.5225 17.9145 -1.2982 -3.5195 -3.8174 -6.5015 -0.001 0. RbOH,AQ RbOH(0) RbOH(AQ) Rb(1)O(1)H(1)+(0) ref:G9 13.Nov.97 -105100. -113000. 32.0 4.5875 3.4168 4.4132 -2.9202 -10.2264 -8.6363 -0.0300 0. ReO4- ReO4(-) ReO4- Re(1)O(4)-(1) ref:G9 07.Nov.97 -166000. -188200. 48.1 8.6103 20.0581 -16.7541 -3.6081 18.93 -7.08 0.9004 -1 Rh(OH)+ Rh(OH)+ Rh(OH)+ Rh(1)O(1)H(1)+(1) ref:G12 16.AUG.15 -18290. -31600. -12.6 -0.4074 -8.7688 9.1790 -2.4164 26.6834 1.7320 0.7384 1. RhOH+2 Rh(OH)+2 Rh(OH)+2 Rh(1)O(1)H(1)+(2) ref:G12 16.AUG.15 -820. -15410. -32.5 2.2470 -2.2946 6.6503 -2.6840 20.3650 -3.0549 1.5475 2. RhSO4,AQ Rh(SO4)(AQ) Rh(SO4)(AQ) Rh(1)S(1)O(4)+(0) ref:G12 30.mar.95 -153500. -189800. -8.500 1.5195 -4.0640 7.3315 -2.6109 -8.0406 -7.8764 -0.0300 0. RhSO4+ Rh(SO4)+ Rh(SO4)+ Rh(1)S(1)O(4)+(1) ref:G12 30.mar.95 -127500. -167000. -35.100 -0.1264 -8.0823 8.9091 -2.4448 -9.9273 -12.1154 1.0890 1. Rh(SO4)2- Rh(SO4)2- Rh(SO4)2- Rh(1)S(2)O(8)-(1) ref:G12 30.mar.95 -306100. -375600. 1.400 3.7426 1.3560 5.2190 -2.8350 -13.5564 -15.0447 1.6098 -1. Rh(SO4)2-2 Rh(SO4)2-2 Rh(SO4)2-2 Rh(1)S(2)O(8)-(2) ref:G12 30.mar.95 -334100. -405300. 11.200 6.5508 8.2134 2.5221 -3.1184 11.8357 -10.8057 3.0422 -2. Rh(SO4)3-3 Rh(SO4)3-3 Rh(SO4)3-3 Rh(1)S(3)O(12)-(3) ref:G12 30.mar.95 -483700. -583100. 37.900 8.3237 12.5416 0.8232 -3.2974 2.2248 -17.9739 4.2376 -3. Rh(SO4)3-4 Rh(SO4)3-4 Rh(SO4)3-4 Rh(1)S(3)O(12)-(4) ref:G12 30.mar.95 -514100. -620300. 30.800 10.1823 17.0821 -0.9968 -3.4851 30.8559 -13.7349 6.0215 -4. Rh+2 Rh+2 Rh+2 Rh(II)ion ref:G12 14.apr.92 27700. 26400. -28.100 -1.2799 -10.9008 10.0202 -2.3283 14.2693 -4.9472 1.4769 2. Rh+3 Rh+3 Rh+3 Rh(III)ion ref:G9,G12 07.Nov.97 52450. 42830. -71.6 -3.2866 -15.8020 11.9492 -2.1256 13.0231 -9.1862 2.6654 3. RhCl+ RhCl+ RhCl+ Rh(1)Cl(1)+(1) ref:G12 14.apr.95 -3380. -12670. -12.7 1.7239 -3.5699 7.1476 -2.6313 20.4179 -0.4456 0.7384 1. RhCl+2 RhCl+2 RhCl+2 Rh(1)Cl(1)+(2) ref:G12 16.AUG.15 18330. 2830. -49.1 -0.6015 -9.2461 9.3741 -2.3967 29.2962 -0.7512 1.7975 2. RhCl2,AQ RhCl2(AQ) RhCl2(AQ) Rh(1)Cl(2)+(0)(AQ) ref:G12 16.AUG.15 -33970. -54250. -7.27 5.0891 4.6423 3.9309 -2.9708 18.5235 1.3563 -0.0300 0. RhCl2+ RhCl2+ RhCl2+ Rh(1)Cl(2)+(1) ref:G12 14.jul.94 -14780. -39850. -38.9 2.4942 -1.6943 6.4221 -2.7089 28.8698 1.2113 1.1383 1. RhCl3,AQ RhCl3(AQ) RhCl3(AQ) Rh(1)Cl(3)+(0) ref:G12 14.jul.94 -46190. -84690. -41.7 5.7968 6.3699 3.2526 -3.0422 5.1305 -3.2986 -0.0300 0. RhCl3- RhCl3- RhCl3- Rh(1)Cl(3)-(1) ref:G12 14.jul.94 -63530. -98200. -13.3 9.7552 16.0358 -0.5477 -3.4418 33.0316 0.4568 1.8257 -1. RhCl4- RhCl4- RhCl4- Rh(1)Cl(4)-(1) ref:G12 14.jul.94 -77500. -134200. -60.500 10.7848 18.5549 -1.5489 -3.5460 -2.7990 -14.2811 2.5390 -1. RhCl4-2 RhCl4-2 RhCl4-2 Rh(1)Cl(4)-(2) ref:G12 14.apr.95 -93250. -146780. -34.3 14.9002 28.6019 -5.4941 -3.9613 40.2495 -3.1444 3.7338 -2. RhO,AQ RhO(AQ) RhO(AQ) Rh(1)O(1)+(0) ref:G12 jul.94 -7220. -22540. -19.400 -1.0776 -10.4074 9.8276 -2.3487 9.7582 -1.6901 -0.0300 0. RhO+ RhO+ RhO+ Rh(1)O(1)+(1) ref:G12 25.jul.94 3140. -10010. -18.700 2.3067 -2.1515 6.6002 -2.6900 -9.3049 -11.0806 0.8334 1. Rn,AQ Rn(0) Rn(AQ) Rn(1)+(0) ref:3 13.Jul.87 2790. -5000. 16.000 9.0862 14.4045 0.0884 -3.3745 52.5774 13.8725 -0.2423 0. Ru(OH)+ Ru(OH)+ Ru(OH)+ Ru(1)O(1)H(1)+(1) ref:G12 16.AUG.15 -10470. -22970. -10.6 -0.2940 -8.4918 9.0700 -2.4278 25.0701 1.2635 0.7096 1. RuOH+2 Ru(OH)+2 Ru(OH)+2 Ru(1)O(1)H(1)+(2) ref:G12 16.AUG.15 -12190. -26270. -31.5 2.2708 -2.2384 6.6335 -2.6864 19.5665 -3.2993 1.5372 2. RuO4-2 RuO4-(2) RuO4-2 Ru(1)O(4)-(2) ref:G9 13.Nov.97 -71600. -110200. 6.6 6.9502 9.1887 2.1387 -3.1588 6.6707 -12.8325 3.1145 -1. RuSO4,AQ Ru(SO4)(AQ) Ru(SO4)(AQ) Ru(1)S(1)O(4)+(0) ref:G12 30.mar.95 -145200. -180800. -6.900 1.6881 -3.6571 7.1816 -2.6277 -7.5775 -7.7155 -0.0300 0. RuSO4+ Ru(SO4)+ Ru(SO4)+ Ru(1)S(1)O(4)+(1) ref:G12 30.mar.95 -139200. -178300. -34.300 0.3617 -6.8900 8.4395 -2.4941 -9.1937 -11.8099 1.0732 1. Ru(SO4)2- Ru(SO4)2- Ru(SO4)2- Ru(1)S(2)O(8)-(1) ref:G12 30.mar.95 -317900. -386900. 2.200 4.1644 2.3850 4.8162 -2.8775 -12.8031 -14.7391 1.5962 -1. Ru(SO4)2-2 Ru(SO4)2-2 Ru(SO4)2-2 RU(1)S(2)O(8)-(2) ref:G12 30.mar.95 -325400. -395900. 12.900 6.0041 6.8814 3.0404 -3.0634 12.0868 -10.6447 3.0192 -2. Ru(SO4)3-3 Ru(SO4)3-3 Ru(SO4)3-3 Ru(1)S(3)O(12)-(3) ref:G12 30.mar.95 -495200. -594200. 38.700 8.6782 13.4099 0.4753 -3.3333 2.9774 -17.6683 4.2239 -3. Ru(SO4)3-4 Ru(SO4)3-4 Ru(SO4)3-4 Ru(1)S(3)O(12)-(4) ref:G12 30.mar.95 -504800. -610200. 32.700 10.2946 17.3557 -1.0726 -3.4964 31.0613 -13.5739 5.9936 -4. Ru+2 Ru+2 Ru+2 Ru(II)ion ref:G12 9.APR.92 35900. 35250. -26.600 -1.0908 -10.4415 9.8445 -2.3472 14.5527 -4.7863 1.4574 2. Ru+3 Ru+3 Ru+3 Ru(III)ion ref:G12 9.APR.92 41440. 32270. -70.800 -2.7297 -14.4406 11.4109 -2.1819 17.2884 -7.6646 2.6532 3. RuCl+ RuCl+ RuCl+ Ru(1)Cl(1)+(1) ref:G12 14.jul.94 5210. -3320. -10.8 1.9308 -3.0699 6.9624 -2.6520 21.2945 -0.0789 0.7191 1. RuCl+2 RuCl+2 RuCl+2 Ru(1)Cl(1)+(2) ref:G12 16.AUG.15 7100. -7900. -48.1 -0.0193 -7.7277 8.7730 -2.4594 39.0719 2.6862 1.7851 2. RuCl2,AQ RuCl2 RuCl2(AQ) Ru(1)Cl(2)+(0) ref:G12 14.jul.94 -25060. -44400. -4.8 5.3270 5.2234 3.7011 -2.9948 20.5817 2.0717 -0.0300 0. RuCl2+ RuCl2+ RuCl2+ Ru(1)Cl(2)+(1) ref:G12 14.jul.94 -26440. -50940. -37.7 3.1850 -0.0035 5.7492 -2.7788 48.0114 7.9181 1.1216 1. RuCl3,AQ RuCl3(AQ) RuCl3(AQ) Ru(1)Cl(3)+(0) ref:G12 13.apr.95 -58560. -96380. -40.2 6.5729 8.2678 2.4997 -3.1207 37.7450 8.0372 -0.0300 0. RuCl3- RuCl3- RuCl3- Ru(1)Cl(3)-(1) ref:G12 13.apr.95 -54380. -87830. -9.9 10.0040 16.6444 -0.7897 -3.4670 36.0681 1.6659 1.7777 -1. RuCl4- RuCl4- RuCl4- Ru(1)Cl(4)-(1) ref:G12 13.apr.95 -89730. -145570. -58.4 11.6414 20.6412 -2.3578 -3.6322 46.8262 3.0435 2.5152 -1. RuCl4-2 RuCl4-2 RuCl4-2 Ru(1)Cl(4)-(2) ref:G12 14.jul.94 -83900. -135800. -29.4 15.1710 29.2590 -5.7435 -3.9885 44.8996 -1.2964 3.6615 -2. RuCl5-2 Ru(1)Cl(5)-(2) RuCl5-2 Ru(1)Cl(5)-(2) ref:G12 16.AUG.15 -120700. -20700. -118.100 16.5035 32.5134 -7.0243 -4.1230 65.4216 1.7014 5.0070 -2. RuCl6-3 RuCl6-3 RuCl6-3 Ru(1)Cl(6)-(3) ref:G12 16.AUG.15 -151500. -270800. -186.600 22.8140 47.9227 -13.0823 -4.7600 51.4456 -11.7651 7.6413 -3. RuO,AQ RuO(AQ) RuO(AQ) Ru(1)O(1)+(0) ref:G12 13.apr.95 230. -14260. -17.3 -0.9545 -10.1059 9.7076 -2.3611 8.3516 -2.1790 -0.0300 0. RuO+ RuO+ RuO+ Ru(1)O(1)+(1) ref:G12 25.jul.94 -10450. -23050. -17.5 2.3302 -2.0945 6.5792 -2.6923 -10.2289 -11.3658 0.8222 1. S2-2 S2(-2) S2-2 S(2)-(2) ref:2 3.Jul.87 19000. 7200. 6.800 5.5797 5.8426 3.4536 -3.0205 -3.3496 -16.2955 3.1083 -2. S2O3-2 S2O3(-2) S2O3-2 S(2)O(3)-(2) ref:G9 07.Nov.97 -124900. -155000. 16.0 6.6685 12.4951 -7.7281 -3.2955 -0.0577 -14.7066 2.9694 -2. HS2O3- HS2O3(-1) HS2O3- H(1)S(2)O(3)-(1) ref:G9 13.Nov.97 -127200. -153900. 30.5 6.1964 7.3510 2.8549 -3.0828 18.9745 -2.3216 1.1676 -1. H2S2O3,AQ H2S2O3(0) H2S2O3(AQ) H(2)S(2)O(3)+(0) ref:G9 13.Nov.97 -128000. -150400. 45.0 7.4242 10.3493 1.6762 -3.2067 19.1373 2.5672 -0.3415 0. S2O4-2 S2O4(-2) S2O4-2 S(2)O(4)-(2) ref:G9 13.Nov.97 -143500. -180100. 22.0 6.6784 8.5280 2.3917 -3.1314 3.3115 -13.2399 2.8772 -2. HS2O4- HS2O4(-1) HS2O4- H(1)S(2)O(4)-(1) ref:G9 13.Nov.97 -146900. -179100. 36.5 7.6159 10.8142 1.5005 -3.2260 23.9326 -0.3049 1.0760 -1. H2S2O4,AQ H2S2O4(0) H2S2O4(AQ) H(2)S(2)O(4)+(0) ref:G9 13.Nov.97 -147400. -175300. 51.0 8.6525 13.3462 0.5023 -3.3306 24.1023 4.5838 -0.4323 0. S2O5-2 S2O5(-2) S2O5-2 S(2)O(5)-(2) ref:G9 13.Nov.97 -189000. -232000. 25. 7.3618 10.1945 1.7414 -3.2003 3.9715 -12.8732 2.8343 -2. S2O6-2 S2O6(-2) S2O6-2 S(2)O(6)-(2) ref:G9 13.Nov.97 -231000. -280400. 30. 8.2257 12.3054 0.9087 -3.2876 5.0331 -12.2621 2.7587 -2. S2O8-2 S2O8(-2) S2O8-2 S(2)O(8)-(2) ref:G9 07.Nov.97 -266500. -321400. 58.4 13.3622 24.8454 -4.0153 -3.8061 12.9632 -8.1271 2.3281 -2. S3-2 S3(-2) S3-2 S(3)-(2) ref:2 3.Jul.87 17600. 6200. 15.800 6.7661 8.7396 2.3150 -3.1403 -0.3595 -14.8288 2.9749 -2. S3O6-2 S3O6(-2) S3O6-2 S(3)O(6)-(2) ref:G9 13.Nov.97 -229000. -279000. 33. 8.4155 12.7691 0.7268 -3.3068 5.6683 -11.8954 2.7131 -2. S4-2 S4(-2) S4-2 S(4)-(2) ref:2 3.Jul.87 16500. 5500. 24.700 7.9381 11.6012 1.1902 -3.2586 2.6081 -13.3622 2.8390 -2. S4O6-2 S4O6(-2) S4O6-2 S(4)O(6)-(2) ref:G9 13.Nov.97 -248700. -292600. 61.5 10.2672 17.2902 -1.0502 -3.4937 11.7042 -8.4122 2.2805 -2. S5-2 S5(-2) S5-2 S(5)-(2) ref:2 3.Jul.87 15700. 5100. 33.600 9.1107 14.4645 0.0649 -3.3770 5.5361 -11.9159 2.7051 -2. S5O6-2 S5O6(-2) S5O6-2 S(5)O(6)-(2) ref:G9 13.Nov.97 -229000. -281000. 40. 8.8725 13.8806 0.2986 -3.3527 7.1576 -11.0399 2.6076 -2. SEBACATE,AQ C10H16O4-2 seb-2 C(10)H(16)O(4)-(2) REF:G6 16.JUN.92 -147640. -246880. 59.7 23.2262 45.9181 -5.8361 -4.6772 89.3135 -3.3642 2.3095 -2. SEBACIC-ACID,AQ C10H18O4 SEBAC C(10)H(18)O(4)+(0) REF:G6 16.JUN.92 -161240. -246000. 108.3 26.1119 52.4558 -7.3146 -4.9474 143.1573 11.341 0.1306 0. SERINE,AQ C3H7NO3 SER(AQ) C(3)H(7)O(3)N(1)+(0) ref:PC1 29.Nov.06 -123930. -172420. 47.24 15.69 0.73 3.87 -3.49 48.5 -9.40 0.18 0. SO2,AQ SO2(0) SO2(AQ) S(1)O(2)+(0) ref:3 13.Jul.87 -71980. -77194. 38.700 6.9502 9.1890 2.1383 -3.1589 31.2101 6.4578 -0.2461 0. SO3-2 SO3(-2) SO3-2 S(1)O(3)-(2) ref:G9 11.Nov.97 -116300. -151900. -7. 2.4632 -1.7691 6.4494 -2.7058 -2.7967 -16.7843 3.3210 -2. SO4-2 SO4(-2) SO4-2 S(1)O(4)-(2) ref:G9 07.Nov.97 -177930. -217400. 4.50 8.3014 -1.9846 -6.2122 -2.6970 1.64 -17.998 3.1463 -2. SUBERATE,AQ C8H12O4-2 sub-2 C(8)H(12)O(4)-(2) REF:G6 16.JUN.92 -154970. -238780. 46.3 19.0114 36.3659 -3.6667 -4.2823 49.8209 -3.878 2.5118 -2. SUBERIC-ACID,AQ C8H14O4 SUBAC C(8)H(14)O(4)+(0) REF:G6 16.JUN.92 -168490. -237760. 95.1 21.7582 42.5872 -5.0703 -4.5395 108.4636 7.1519 0.0431 0. SUCCINATE,AQ C4H4O4-2 Suc-2 C(4)H(4)O(4)-(2) REF:G6 17.JUN.92 -164380. -217350. 19.5 10.4577 15.8622 3.5716 -3.4346 -14.0383 -4.718 2.917 -2. SUCCINIC-ACID,AQ C4H6O4 SUCAC C(4)H(6)O(4)+(0) REF:G6 28.FEB.92 -177800. -218000. 62.3 12.9872 22.7109 -0.5623 -3.7178 51.074 0.305 -0.1744 0. Sc+3 Sc(+3) Sc+3 Sc(1)+(3) ref:G9 13.Nov.97 -140200. -146800. -61. -2.1109 -12.9294 10.8170 -2.2444 21.1134 -5.8456 2.5003 3. ScOH+2 ScOH(+2) ScOH+2 Sc(1)O(1)H(1)+(2) ref:G9 13.Nov.97 -19100. -200700. -15.7 -0.4111 -8.7778 9.1827 -2.4160 6.7806 -6.9659 1.2944 2. ScO+ ScO(+1) ScO+ Sc(1)O(1)+(1) ref:G9 13.Nov.97 -183600. -189800. -3.6 0.1089 -7.5069 8.6817 -2.4686 -21.4773 -14.5843 0.6063 1. HScO2,AQ HScO2(0) HScO2(AQ) H(1)Sc(1)O(2)+(0) ref:G9 13.Nov.97 -231600. -244300. 30.3 3.3422 0.3770 5.6066 -2.7945 -47.9689 -21.7545 -0.0300 0. ScO2- ScO2(-1) ScO2- Sc(1)O(2)-(1) ref:G9 13.Nov.97 -218100. -234100. 19.2 2.9831 -0.4979 5.9465 -2.7583 -24.9439 -18.1287 1.3369 -1. SeO3-2 SeO3(-2) SeO3-2 Se(1)O(3)-(2) ref:G9 13.Nov.97 -88400. -121700. 3.1 3.6149 1.0478 5.3323 -2.8222 -0.6517 -15.5417 3.1658 -2. SeO4-2 SeO4(-2) SeO4-2 Se(1)O(4)-(2) ref:G9 13.Nov.97 -105500. -143200. 12.9 5.7548 6.2678 3.2916 -3.0380 1.3971 -14.3602 3.0192 -2. SiF6-2 SiF6(-2) SiF6-2 Si(1)F(6)-(2) ref:2 16.Feb.88 -525700. -571000. 29.200 8.5311 13.0492 0.6211 -3.3185 4.0970 -12.6289 2.7716 -2. SiO2,AQ SiO2(0) SiO2(AQ) Si(1)O(2)+(0) ref:3 13.Jan.89 -199190. -209775. 18.000 1.9000 1.7000 20.0000 -2.7000 29.1000 -51.2000 0.1291 0. Sm+2 Sm(+2) Sm+2 Sm(1)+(2) ref:G9 13.Nov.97 -123000. -120500. -6.2 -0.0353 -7.8592 8.8194 -2.4540 10.5009 -5.2141 1.1512 2. Sm+3 Sm(+3) Sm(+3) Sm(1)+(3) ref:G9 07.Nov.97 -159100. -165200. -50.7 -3.2065 -15.6108 11.8857 -2.1337 1.9385 -11.8548 2.2955 3. Sm+4 Sm(+4) Sm(+4) Sm(1)+(4) ref:G9 13.Nov.97 -39900. -56400. -101.1 -4.2886 -18.2500 12.9154 -2.0244 40.2222 -3.0752 3.7093 4. Sn+2 Sn(+2) Sn+2 Sn(1)+(2) ref:G9 11.Nov.97 -6570. -2100. -4.0 0.0094 -7.7516 8.7810 -2.4584 7.4160 -6.1919 1.1216 2. SnO,AQ SnO(0) SnO(AQ) Sn(1)O(1)+(0) ref:G9 13.Nov.97 -53600. -60100. 14.8 2.7401 -1.0905 6.1776 -2.7338 -13.0981 -9.6344 -0.0300 0. SnOH+ SnOH(+1) SnOH+ Sn(1)O(1)H(1)+(1) ref:G9 13.Nov.97 -58600. -63800. 19.2 2.9337 -0.6181 5.9928 -2.7533 0.9969 -5.6622 0.2595 1. HSnO2- HSnO2(-1) HSnO2- H(1)Sn(1)O(2)-(1) ref:G9 13.Nov.97 -97300. -122100. 9.4 4.1971 2.4678 4.7779 -2.8809 -6.7372 -12.2825 1.4874 -1. Sr(CO3),AQ Sr(CO3)(0) Sr(CO3)(AQ) Sr(1)C(1)O(3)+(0) ref:5 JAN.91 -264860. -288620. 8.500 -0.149 -8.144 8.951 -2.442 -13.260 -9.665 -0.038 0. Sr(HCO3)+ Sr(HCO3)(+1) Sr(HCO3)(+1) Sr(1)H(1)C(1)O(3)+(1) ref:G7A NOV.92 -276720. -291688. 38.00 3.694 1.237 5.264 -2.830 35.345 7.181 -0.023 1. Sr+2 Sr(+2) Sr+2 Sr(1)+(2) ref:G9 06.Nov.97 -134760. -131670. -7.53 0.7071 -10.1508 7.0027 -2.3594 10.7452 -5.0818 1.1363 2. SrCl+ SrCl(+) SrCl+ Sr(1)Cl(1)+(1) ref:5 2.Oct.97 -165800. -169790. 11. 2.7719 -1.0104 6.1402 -2.7372 16.6402 -0.6227 0.3837 1. SrF+ SrF(+) SrF+ Sr(1)F(1)+(1) ref:5 2.Oct.97 -202290. -210670. -6.2 0.2336 -7.2081 8.5761 -2.481 21.5706 0.2471 0.6472 1. SrOH+ SrOH(+) SrOH+ Sr(1)O(1)H(1)+(1) ref:G9 13.Nov.97 -173300. -180000. 14.6 2.8620 -0.7922 6.0586 -2.7462 4.7576 -4.5826 0.3306 1. THREONINE,AQ C4H9NO3 THR(AQ) C(4)H(9)O(3)N(1)+(0) ref:PC1 29.Nov.06 -119830. -178940. 44.23 18.94 2.83 8.87 -4.87 65.5 -7.10 0.11 0. TOLUENE,AQ C6H5CH3 TOL(aq) C(7)H(8)+(0) ref:4 4.Sep.87 30260. 3280. 43.9 15.0259 21.9153 12.1349 -3.6849 93.9240 2.8953 -0.3248 0. TRYPTOPHAN,AQ C11H12N2O2 TRP(AQ) C(11)H(12)O(2)N(2)+(0) ref:PC1 29.Nov.06 -26820. -97590. 59.96 33.91 9.21 14.78 -9.36 116.8 -7.80 0.15 0. TYROSINE,AQ C9H11NO3 TYR(AQ) C(9)H(11)O(3)N(1)+(0) ref:PC1 29.Nov.06 -91800. -157740. 59.41 30.06 8.49 8.36 -8.58 106.2 -12.40 0.09 0. TYROSINE-,AQ C9H10NO3- TYR- C(9)H(10)O(3)N(1)-(1) ref:PC1 29.Nov.06 -79380. -149420. 45.66 26.34 10.49 16.42 -7.59 109.0 -16.00 2.78 -1. Tb+2 Tb(+2) Tb+2 Tb(1)+(2) ref:G9 13.Nov.97 -79400. -76200. -2.9 0.0294 -7.7042 8.7663 -2.4604 9.6780 -5.3363 1.1000 2. Tb+3 Tb(+3) Tb+3 Tb(1)+(3) ref:G9 07.Nov.97 -159500. -166900. -54.0 -2.9245 -14.9162 11.5979 -2.1623 7.1853 -10.3677 2.4007 3. Tb+4 Tb(+4) Tb+4 Tb(1)+(4) ref:G9 13.Nov.97 -88200. -105900. -104.2 -4.3164 -18.3144 12.9330 -2.0218 39.9963 -3.2789 3.7484 4. Th+4 Th+4 Th+4 Th(1)+(4) ref:G9 07.Nov.97 -168500. -183800. -101. -4.2886 -18.2500 12.9154 -2.0244 40.2222 -3.0752 3.7093 4. Tl+ Tl(+) Tl+ Tl(1)+(1) ref:G9 11.Nov.97 -7740. 1280. 30.0 4.2884 2.6903 4.6910 -2.8901 4.6024 -3.8900 0.0974 1. Tl+3 Tl(+3) Tl+3 Tl(1)+(3) ref:G9 11.Nov.97 51300. 47000. -46.0 -1.1607 -10.6078 9.9017 -2.3404 27.0098 -3.0752 2.2752 3. TlOH,AQ TlOH(0) TlOH(AQ) Tl(1)O(1)H(1)+(0) ref:G9 13.Nov.97 -65550. -66660. 32.5 5.1759 4.8579 3.8372 -2.9797 -10.5781 -8.7585 -0.0300 0. TlOH+2 TlOH(+2) TlOH+2 Tl(1)O(1)H(1)+(2) ref:G9 13.Nov.97 -4500. -18800. -23.7 2.3952 -1.9341 6.5118 -2.6989 13.2638 -5.1122 1.4192 2. TlO+ TlO(+1) TlO+ Tl(1)O(1)+(1) ref:G9 13.Nov.97 -3200. -5150. 17.7 2.9144 -0.6673 6.0161 -2.7513 -38.6952 -19.5343 0.2832 1. HTlO2,AQ HTlO2(0) HTlO2(AQ) H(1)Tl(1)O(2)+(0) ref:G9 13.Nov.97 -57600. -65600. 53.1 5.1759 4.8579 3.8372 -2.9797 -79.1473 -32.5914 -0.0300 0. TlO2- TlO2(-1) TlO2- Tl(1)O(2)-(1) ref:G9 13.Nov.97 -41600. -52500. 43.5 5.1854 4.8830 3.8238 -2.9808 -57.6278 -28.3137 0.9699 -1. Tm+2 Tm(+2) Tm+2 Tm(1)+(2) ref:G9 13.Nov.97 -107600. -105600. -6.7 -0.0464 -7.8863 8.8296 -2.4529 10.6286 -5.1937 1.1587 2. Tm+3 Tm(+3) Tm+3 Tm(1)+(3) ref:G9 07.Nov.97 -159900. -168500. -58.1 -3.2967 -15.8312 11.9724 -2.1245 8.4826 -10.0215 2.4333 3. Tm+4 Tm(+4) Tm+4 Tm(1)+(4) ref:G9 13.Nov.97 -30100. -48300. -105.6 -4.3349 -18.3596 12.9511 -2.0199 40.0047 -3.3604 3.7747 4. UNDECANOATE,AQ C11H21O2- N-UN8- C(11)H(21)O(2)-(1) REF:G6 28.FEB.92 -70410. -168370. 78.8 26.6529 53.6845 -7.5999 -4.9982 203.5298 -1.7304 0.4356 -1. UNDECANOIC-ACID,AQ C11H22O2 UNAC C(11)H(22)O(2)+(0) REF:G6 17.JUN.92 -77130. -167870. 103. 28.4537 57.7661 -8.5272 -5.167 195.5826 17.8618 0.0955 0. UREA,AQ H2NCONH2 UREA,AQ H(4)N(2)C(1)O(1)+(0) ref:G5 5.Aug.90 -48720. -76100. 42.3 7.7158 7.3031 10.9353 -3.0808 23.5840 -2.6343 -0.3006 0. U+3 U+3 U+3 U(1)+(3) ref:G9 13.Nov.97 -113550. -116900. -46.1 -2.8438 -14.7220 11.5280 -2.1703 5.7945 -10.4492 2.2752 3. U+4 U+4 U+4 U(1)+(4) ref:G9 18.MAY.94 -126650. -141300. -99.6 -4.2836 -18.2319 12.8955 -2.0252 40.2193 -2.9938 3.6835 4. UO2+ UO2+ UO2+ U(1)O(2)+(1) ref:G9 18.MAY.94 -229690. -245000. -6.0 3.3767 0.4614 5.5725 -2.7980 -0.9002 -7.5363 0.6388 1. UO2+2 UO2+2 UO2+2 U(1)O(2)+(2) ref:G9 07.Nov.97 -227680. -243550. -23.5 3.0256 -4.1084 15.3326 -2.6091 21.07 0.43 1.4099 2. UO2- UO2- UO2- U(1)O(2)-(1) ref:G11 16.AUG.15 -183700. -193600. 43.3 5.1728 4.8473 3.8491 -2.9793 -57.3622 -28.2322 0.9733 -1. VALINE,AQ C5H11NO2 VAL(AQ) C(5)H(11)O(2)N(1)+(0) ref:PC1 29.Nov.06 -85330. -146420. 45.68 21.35 4.48 14.58 -6.12 83.8 -4.30 0.12 0. VO+ VO(+1) VO+ V(1)O(1)+(1) ref:G9 13.Nov.97 -106100. -109400. 4.9 -3.1084 -15.3641 11.7711 -2.1437 -28.3270 -16.5602 0.4799 1. VO+2 VO(+2) VO+2 V(1)O(1)+(2) ref:G9 13.Nov.97 -106700. -116300. -32. -1.2971 -10.9431 10.0377 -2.3265 38.8261 3.3616 1.5475 2. VOH+ VOH(+1) VOH+ V(1)O(1)H(1)+(1) ref:G9 13.Nov.97 -99800. -114100. -16.4 -1.5223 -11.4950 10.2591 -2.3037 29.7729 2.6079 0.8002 1. VOH+2 VOH(+2) VOH+2 V(1)O(1)H(1)+(2) ref:G9 13.Nov.97 -111500. -119400. -10.6 -0.1213 -8.0707 8.9058 -2.4453 2.7011 -8.1474 1.2206 2. VO2+ VO2(+) VO2+ V(1)O(2)+(1) ref:G9 13.Nov.97 -140300. -155300. -10.1 3.2606 0.1790 5.6817 -2.7863 4.5892 -5.8252 0.7003 1. VOOH+ VOOH(+1) VOOH+ V(1)O(2)H(1)+(1) ref:G9 13.Nov.97 -155700. -177600. -17.7 -1.5696 -11.6082 10.2984 -2.2990 30.8543 2.9134 0.8222 1. WO4-2 WO4(-2) WO4-2 W(1)O(4)-(2) ref:G9 07.Nov.97 -218500. -236500. 9.7 7.2074 8.7933 4.4891 -3.1424 8.3308 -12.0991 3.0657 -2. HWO4- HWO4(-) HWO4- H(1)W(1)O(4)-(1) ref:G9 07.Nov.97 -223400. -255000. 31.2 7.7661 11.1820 1.3532 -3.2412 34.7493 3.1986 1.1559 -1 Xe,AQ Xe(0) Xe(aq) Xe(1)+(0) ref:G18 04.Oct.00 3215. -4540. 14.6 18. -2.4 -59.0 1. 35.9 14. -0.392 0. Y+3 Y(+3) Y+3 Y(1)+(3) ref:G9 13.Nov.97 -163800. -170900. -60. -2.0463 -12.7741 10.7611 -2.2508 21.5366 -5.6622 2.4890 3. YOH+2 YOH(+2) YOH+2 Y(1)O(1)H(1)+(2) ref:G9 14.Nov.97 -210000. -220900. -17.2 2.4985 -1.6806 6.4099 -2.7094 8.0136 -6.6196 1.3201 2. YO+ YO(+1) YO+ Y(1)O(1)+(1) ref:G9 14.Nov.97 -198100. -204600. -2.2 2.5778 -1.4890 6.3393 -2.7173 -22.6289 -14.9102 0.5831 1. HYO2,AQ HYO2(0) HYO2(AQ) H(1)Y(1)O(2)+(0) ref:G9 14.Nov.97 -241700. -254600. 31.8 4.4506 3.0828 4.5443 -2.9063 -50.6646 -22.6916 -0.0300 0. YO2- YO2(-2) YO2- Y(1)O(2)-(2) ref:G9 14.Nov.97 -227400. -243600. 20.8 4.5219 3.2579 4.4729 -2.9136 -27.0256 -18.7805 1.3145 -1. Yb+2 Yb(+2) Yb+2 Yb(1)+(2) ref:G9 13.Nov.97 -128500. -126800. -11.2 -0.1323 -8.0980 8.9173 -2.4441 11.7413 -5.0308 1.2285 2. Yb+3 Yb(+3) Yb+3 Yb(1)+(3) ref:G9 07.Nov.97 -153000. -160300. -56.9 -3.4983 -16.3233 12.1658 -2.1042 7.3533 -10.4493 2.4443 3. Yb+4 Yb(+4) Yb+4 Yb(1)+(4) ref:G9 13.Nov.97 3800. -13600. -106.6 -4.3441 -18.3854 12.9683 -2.0188 39.9511 -3.4215 3.7880 4. Zn+2 Zn(+2) Zn+2 Zn(1)+(2) ref:G9 07.Nov.97 -35200. -36660. -26.2 -1.0676 -8.9290 6.1282 -2.4098 18.74 -5.37 1.4574 2. ZnCl+ ZnCl(+) ZnCl+ Zn(1)Cl(1)+(1) ref:5 16.Sep.97 -66850. -66240. 23. 1.6583 -3.7293 7.2088 -2.6248 19.6947 1.0191 0.2025 1. ZnCl2,AQ ZnCl2(0) ZnCl2(AQ) Zn(1)Cl(2)+(0) ref:5 16.Sep.97 -98300. -109080. 27.03 5.1486 4.7929 3.8592 -2.9771 26.1528 4.0338 -0.038 0. ZnCl3- ZnCl3(-) ZnCl3- Zn(1)Cl(3)-(1) ref:5 2.Oct.97 -129310. -151060. 25. 9.5636 15.5732 -0.3779 -3.4227 42.2912 5.5147 1.2513 -1. ZnOH+ ZnOH(+1) ZnOH+ Zn(1)O(1)H(1)+(1) ref:G9 14.Nov.97 -81190. -86990. 15. 1.1499 -4.9677 7.6896 -2.5735 15.0306 -0.9975 0.3260 1. ZnO,AQ ZnO(0) ZnO(AQ) Zn(1)O(1)+(0) ref:G9 14.Nov.97 -67420. -78290. -2. -1.2418 -10.8072 9.9819 -2.3321 0.0295 -5.0715 -0.0300 0. HZnO2- HZnO2(-1) HZnO2- H(1)Zn(1)O(2)-(1) ref:G9 14.Nov.97 -110720. -142370. -16. 0.5623 -6.4047 8.2588 -2.5141 35.0874 1.0394 1.8669 -1. ZnO2-2 ZnO2(-2) ZnO2-2 Zn(1)O(2)-(2) ref:G9 14.Nov.97 -93290. -132100. -40. -0.5559 -9.1347 9.3301 -2.4013 32.5837 -6.0900 3.8216 -2. Bi(Ac)+2 BiCH3COO+2 Bi(Ac)+2 Bi(1)C(2)H(3)O(2)+(2) ref:G4 26.Sep.92 -67750. -96420. -15.2 5.1690 4.8386 3.8508 -2.9789 107.9465 28.2236 1.2860 2. Bi(Ac)2+ Bi(CH3COO)2+ Bi(Ac)2+ Bi(1)C(4)H(6)O(4)+(1) ref:G4 9 -157070. -212380. 9.6 11.9760 21.4619 -2.6877 -3.6661 201.6950 63.6303 0.4046 1. Bi(Ac)3,AQ Bi(CH3COO)3 Bi(Ac)3,AQ Bi(1)C(6)H(9)O(6) ref:G4 Sep.92 -245540. -329240. 28.6 19.7454 40.4309 -10.1406 -4.4503 313.6160 103.9230 -0.0300 0. Dy(Ac)+2 DyCH3COO+2 Dy(Ac)+2 Dy(1)C(2)H(3)O(2)+(2) ref:G4A Sep 2015 -250500. -286100. -34.2 2.8591 -0.7970 6.0561 -2.7460 64.0720 12.0356 1.5790 2. Dy(Ac)2+ Dy(CH3COO)2+ Dy(Ac)2+ Dy(1)C(4)H(6)O(4)+(1) ref:G4A Sep 2015 -341400. -406000. -16.3 9.4257 15.2330 -0.2363 -3.4086 114.4678 32.0457 0.8002 1. Dy(Ac)3,AQ Dy(CH3COO)3 Dy(Ac)3,AQ Dy(1)C(6)H(9)O(6) ref:G4A Sep 2015 -431500. -526600. -5.3 16.7548 33.1279 -7.2677 -4.1484 160.0243 50.5384 -0.0300 0. Ho(Ac)+2 HoCH3COO+2 Ho(Ac)+2 Ho(1)C(2)H(3)O(2)+(2) ref:G4A Sep 2015 -253300. -288500. -32.9 2.7148 -1.1553 6.2089 -2.7311 61.7679 11.3023 1.5579 2. Ho(Ac)2+ Ho(CH3COO)2+ Ho(Ac)2+ Ho(1)C(4)H(6)O(4)+(1) ref:G4A Sep 2015 -344100. -408000. -14.6 9.2621 14.8317 -0.0744 -3.3920 110.0599 30.6149 0.7686 1. Ho(Ac)3,AQ Ho(CH3COO)3 Ho(Ac)3,AQ Ho(1)C(6)H(9)O(6) ref:G4A Sep 2015 -434300. -528800. -3.100 16.5845 32.7130 -7.1070 -4.1313 153.0665 48.1201 -0.0300 0. Er(Ac)+2 ErCH3COO+2 Er(Ac)+2 Er(1)C(2)H(3)O(2)+(2) ref:G4 9 -251770. -288520. -38.6 2.5305 -1.6022 6.3787 -2.7127 61.2455 10.8439 1.6444 2. Er(Ac)2+ Er(CH3COO)2+ Er(Ac)2+ Er(1)C(4)H(6)O(4)+(1) ref:G4 9 -342620. -408540. -22.3 9.0662 14.3528 0.1146 -3.3722 108.6293 29.7206 0.8926 1. Er(Ac)3,AQ Er(CH3COO)3 Er(Ac)3,AQ Er(1)C(6)H(9)O(6) ref:G4 9 -432750. -529990. -13.2 16.3195 32.0657 -6.8520 -4.1045 148.7181 46.6086 -0.0300 0. Tm(Ac)+2 TmCH3COO+2 Tm(Ac)+2 Tm(1)C(2)H(3)O(2)+(2) ref:G4 9 -251770. -288500. -38.3 2.5268 -1.6112 6.3814 -2.7123 61.1431 10.8439 1.6332 2. Tm(Ac)2+ Tm(CH3COO)2+ Tm(Ac)2+ Tm(1)C(4)H(6)O(4)+(1) ref:G4 9 -342620. -408490. -21.9 9.0621 14.3448 0.1131 -3.3719 108.5166 29.7206 0.8803 1. Tm(Ac)3,AQ Tm(CH3COO)3 Tm(Ac)3,AQ Tm(1)C(6)H(9)O(6) ref:G4 9 -432750. -529900. -12.7 16.3195 32.0657 -6.8520 -4.1045 148.7181 46.6086 -0.0300 0. Be(Ac)+ BeCH3COO+ Be(Ac)+ Be(1)C(2)H(3)O(2)+(1) ref:G4 93 -174020. -213040. -45.6 5.0795 4.6238 3.9264 -2.9700 74.5470 16.7410 1.2465 1. Be(Ac)2,AQ Be(CH3COO)2 Be(Ac)2,AQ Be(1)C(4)H(6)O(4) ref:G4 93 -263740. -336230. -43.8 11.7442 20.8961 -2.4661 -3.6427 131.9355 40.7754 -0.0300 0. Ra(Ac)+ RaCH3COO+ Ra(Ac)+ Ra(1)C(2)H(3)O(2)+(1) ref:G4 93 -223900. -239380. 48.0 6.8554 8.9566 2.2315 -3.1492 44.1726 10.7370 -0.1754 1. Ra(Ac)2,AQ Ra(CH3COO)2 Ra(Ac)2,AQ Ra(1)C(4)H(6)O(4) ref:G4 93 -312940. -353260. 78.8 14.2584 27.0324 -4.8725 -3.8964 98.2315 29.0609 -0.0300 0. Au(Ac),AQ AuCH3COO Au(Ac),AQ Au(1)C(2)H(3)O(2) ref:G4 9 -49870. -68310. 48.0 10.2130 17.1576 -0.9969 -3.4882 38.7432 8.3843 -0.0300 0. Au(Ac)2- Au(CH3COO)2- Au(Ac)2- Au(1)C(4)H(6)O(4)-(1) ref:G4 9 -138240. -186750. 61.3 18.1917 36.6392 -8.6534 -4.2936 90.4610 24.0193 0.7010 -1. Li(Ac),AQ LiCH3COO Li(Ac),AQ Li(1)C(2)H(3)O(2) ref:G4 92 -158610. -184240. 19.5 8.3880 12.6976 0.7639 -3.3038 56.6767 14.6175 -0.0300 0. Li(Ac)2- Li(CH3COO)2- Li(Ac)2- Li(1)C(4)H(6)O(4)-(1) ref:G4 9 -246810. -304670. 25.5 16.3412 32.1211 -6.8785 -4.1068 130.4373 36.1810 1.2422 -1. Na(Ac),AQ NaCH3COO Na(Ac),AQ Na(1)C(2)H(3)O(2) ref:G4 92 -150720. -173540. 34.2 8.3514 12.6125 0.7884 -3.3003 49.8989 12.2617 -0.0300 0. Na(Ac)2- Na(CH3COO)2- Na(Ac)2- Na(1)C(4)H(6)O(4)-(1) ref:G4 9 -238470. -292400. 44.0 16.2062 31.7884 -6.7416 -4.0930 114.6437 31.5846 0.9633 -1. K(Ac),AQ KCH3COO K(Ac),AQ K(1)C(2)H(3)O(2) ref:G4 92 -155420. -175220. 47.6 9.9020 16.3937 -0.6874 -3.4566 40.5631 9.0167 -0.0300 0. K(Ac)2- K(CH3COO)2- K(Ac)2- K(1)C(4)H(6)O(4)-(1) ref:G4 92 -242990. -292900. 60.7 17.8481 35.7984 -8.3193 -4.2588 94.0916 25.2533 0.7097 -1. Mg(Ac)+ MgCH3COO+ Mg(Ac)+ Mg(1)C(2)H(3)O(2)+(1) ref:G4 93 -198520. -229480. -13.1 5.4981 5.6424 3.5341 -3.0122 64.6297 14.8894 0.7483 1. Mg(Ac)2,AQ Mg(CH3COO)2 Mg(Ac)2,AQ Mg(1)C(4)H(6)O(4) ref:G4A 2.Jun.98 -287830. -349327. -1.200 12.3982 22.4898 -3.0853 -3.7086 121.5413 37.1627 -0.0300 0. Sr(Ac)+ SrCH3COO+ Sr(Ac)+ Sr(1)C(2)H(3)O(2)+(1) ref:G4 92 -224510. -247220. 20.0 5.9602 6.7718 3.0884 -3.0588 53.8109 12.7307 0.2482 1. Sr(Ac)2,AQ Sr(CH3COO)2 Sr(Ac)2,AQ Sr(1)C(4)H(6)O(4) ref:G4 9 -313610. -363740. 42.2 13.1015 24.2102 -3.7685 -3.7797 109.4234 32.9508 -0.0300 0. Ba(Ac)+ BaCH3COO+ Ba(Ac)+ Ba(1)C(2)H(3)O(2)+(1) ref:G4 92 -223650. -242850. 33.5 6.6253 8.3926 2.4574 -3.1259 48.9806 11.6995 0.0459 1. Ba(Ac)2,AQ Ba(CH3COO)2 Ba(Ac)2,AQ Ba(1)C(4)H(6)O(4) ref:G4 9 -312620. -358010. 59.7 13.9186 26.2066 -4.5556 -3.8623 103.6344 30.9388 -0.0300 0. Cu(Ac),AQ CuCH3COO Cu(Ac),AQ Cu(1)C(2)H(3)O(2) ref:G4 92 -76770. -99970. 28.7 7.3009 10.0483 1.7946 -3.1943 56.0175 14.3883 -0.0300 0. Cu(Ac)2- Cu(CH3COO)2- Cu(Ac)2- Cu(1)C(4)H(6)O(4)-(1) ref:G4 92 -165000. -219740. 37.0 15.0715 29.0205 -5.6592 -3.9786 127.5564 35.7339 1.0691 -1. Rb(Ac),AQ RbCH3COO Rb(Ac),AQ Rb(1)C(2)H(3)O(2) ref:G4 92 -156110. -174950. 53.7 10.6948 18.3352 -1.4623 -3.5369 33.9961 6.7343 -0.0300 0. Rb(Ac)2- Rb(CH3COO)2- Rb(Ac)2- Rb(1)C(4)H(6)O(4)-(1) ref:G4 92 -244000. -292490. 68.3 18.6924 37.8608 -9.1318 -4.3441 80.2139 20.8000 0.5941 -1. Tl(Ac),AQ TlCH3COO Tl(Ac),AQ Tl(1)C(2)H(3)O(2) ref:G4 92 -95860. -113350. 55.2 11.2955 19.8003 -2.0347 -3.5974 32.4138 6.1843 -0.0300 0. Tl(Ac)2- Tl(CH3COO)2- Tl(Ac)2- Tl(1)C(4)H(6)O(4)-(1) ref:G4 9 -183600. -230620. 70.3 19.3516 39.4721 -9.7684 -4.4107 76.8519 19.7269 0.5643 -1. Cs(Ac),AQ CsCH3COO Cs(Ac),AQ Cs(1)C(2)H(3)O(2) ref:G4 92 -158010. -176320. 57.5 11.7865 20.9974 -2.5020 -3.6469 29.6579 5.2264 -0.0300 0. Cs(Ac)2- Cs(CH3COO)2- Cs(Ac)2- Cs(1)C(4)H(6)O(4)-(1) ref:G4 92 -245900. -293570. 73.2 19.8839 40.7670 -10.2671 -4.4642 71.0739 17.8580 0.5208 -1. Pb(Ac)+ PbCH3COO+ Pb(Ac)+ Pb(1)C(2)H(3)O(2)+(1) ref:G4 91 -97250. -115880. 36.0 6.1543 7.2429 2.9082 -3.0783 48.0824 11.5161 0.0057 1. Pb(Ac)2,AQ Pb(CH3COO)2 Pb(Ac)2,AQ Pb(1)C(4)H(6)O(4) ref:G4 91 -186890. -229460. 69.8 13.4090 24.9584 -4.0570 -3.8107 102.6053 30.5811 -0.0300 0. Mn(Ac)+ MnCH3COO+ Mn(Ac)+ Mn(1)C(2)H(3)O(2)+(1) ref:G4 92 -144430. -169560. 6.3 6.0776 7.0570 2.9786 -3.0706 63.5668 15.4577 0.4555 1. Mn(Ac)2,AQ Mn(CH3COO)2 Mn(Ac)2,AQ Mn(1)C(4)H(6)O(4) ref:G4 9 -233850. -287670. 24.2 13.1542 24.3405 -3.8236 -3.7851 124.7315 38.2716 -0.0300 0. Mn(Ac)3- Mn(CH3COO)3- Mn(Ac)3- Mn(1)C(6)H(9)O(6)-(1) ref:G4 92 -322580. -408280. 31.5 21.6217 45.0124 -11.9409 -4.6397 211.3036 64.5717 1.1536 -1. Co(Ac)+ CoCH3COO+ Co(Ac)+ Co(1)C(2)H(3)O(2)+(1) ref:G4 92 -103260. -132080. -6.5 5.0294 4.4992 3.9806 -2.9649 60.4543 13.7619 0.6472 1. Co(Ac)2,AQ Co(CH3COO)2 Co(Ac)2,AQ Co(1)C(4)H(6)O(4) ref:G4 92 -192770. -251460. 7.5 11.9141 21.3120 -2.6321 -3.6599 115.2121 34.9629 -0.0300 0. Co(Ac)3- Co(CH3COO)3- Co(Ac)3- Co(1)C(6)H(9)O(6)-(1) ref:G4 92 -281890. -373730. 10.4 20.3474 41.8989 -10.7127 -4.5110 198.1420 58.9793 1.4714 -1. Ni(Ac)+ NiCH3COO+ Ni(Ac)+ Ni(1)C(2)H(3)O(2) ref:G4A Sep 2015 -101100. -131500. -11.7 4.3556 2.8512 4.6343 -2.8968 56.0621 11.9745 0.7287 1. Ni(Ac)2,AQ Ni(CH3COO)2 Ni(Ac)2,AQ Ni(1)C(4)H(6)O(4) ref:G4A Sep 2015 -190600. -251300. 0.700 11.1327 19.4031 -1.8801 -3.5810 105.1782 31.4753 -0.0300 0. Ni(Ac)3- Ni(CH3COO)3- Ni(Ac)3- Ni(1)C(6)H(9)O(6)-(1) ref:G4A Sep 2015 -279700. -374100. 1.900 19.5212 39.8827 -9.9226 -4.4277 182.3942 53.0847 1.6030 -1. Cu(Ac)+ CuCH3COO+ Cu(Ac)+ Cu(1)C(2)H(3)O(2)+(1) ref:G4 92 -75640. -103120. -1.3 4.9722 4.3620 4.0290 -2.9592 62.4950 14.7244 0.5681 1. Cu(Ac)2,AQ Cu(CH3COO)2 Cu(Ac)2,AQ Cu(1)C(4)H(6)O(4) ref:G4 92 -165820. -222690. 14.2 11.8801 21.2264 -2.5925 -3.6564 120.6150 36.8408 -0.0300 0. Cu(Ac)3- Cu(CH3COO)3- Cu(Ac)3- Cu(1)C(6)H(9)O(6)-(1) ref:G4 92 -255810. -345320. 18.9 20.2654 41.7019 -10.6422 -4.5029 206.0700 62.1534 1.3408 -1. NH4(Ac),AQ NH4CH3COO NH4(Ac),AQ N(1)C(2)H(7)O(2) ref:G4 92 -107550. -147230. 50.7 11.2849 19.7719 -2.0187 -3.5963 58.7075 15.3233 -0.0300 0. NH4(Ac)2- NH4(CH3COO)2- NH4(Ac)2- N(1)C(4)H(10)O(4)-(1) ref:G4 92 -195640. -265200. 64.7 19.3685 39.5090 -9.7736 -4.4122 128.9386 37.5581 0.6495 -1. UO2(Ac)+ UO2CH3COO+ UO2(Ac)+ U(1)C(2)H(3)O(4)+(1) ref:G4A Sep 2015 -320080. -363540. -1.700 9.5990 15.6588 -0.4099 -3.4262 83.5297 22.0118 0.5756 1. UO2(Ac)2,AQ UO2(CH3COO)2 UO2(Ac)2,AQ U(1)C(4)H(6)O(6) ref:G4A Sep 2015 -411370. -484290. 13.7 17.0325 33.8044 -7.5309 -4.1764 61.5228 51.0592 -0.0300 0. UO2(Ac)3- UO2(CH3COO)3- UO2(Ac)3- U(1)C(6)H(9)O(8)-(1) ref:G4A Sep 2015 -501830. -607460. 18.3 26.0101 55.7294 -16.1571 -5.0828 275.3211 86.1855 1.3526 -1. Ag(Ac),AQ AgCH3COO Ag(Ac),AQ Ag(1)C(2)H(3)O(2) ref:G4 92 -70840. -91650. 38.9 8.3987 12.7257 0.7485 -3.3050 48.3694 11.7300 -0.0300 0. Ag(Ac)2- Ag(CH3COO)2- Ag(Ac)2- Ag(1)C(4)H(6)O(4)-(1) ref:G4 92 -158990. -210560. 49.9 16.2287 31.8418 -6.7592 -4.0952 110.8373 30.5473 0.8741 -1. Cd(Ac)+ CdCH3COO+ Cd(Ac)+ Cd(1)C(2)H(3)O(2)+(1) ref:G4A Sep 2015 -109500. -135900. 6.6 6.3043 7.6112 2.7593 -3.0935 64.3035 15.7327 0.4496 1. Cd(Ac)2,AQ Cd(CH3COO)2 Cd(Ac)2,AQ Cd(1)C(4)H(6)O(4) ref:G4A Sep 2015 -199400. -254600. 24.6 13.4090 24.9584 -4.0570 -3.8107 126.2752 38.8081 -0.0300 0. Cd(Ac)3- Cd(CH3COO)3- Cd(Ac)3- Cd(1)C(6)H(9)O(6)-(1) ref:G4A Sep 2015 -289000. -376100. 31.900 21.9033 45.7036 -12.2199 -4.6683 213.8505 65.4786 1.1469 -1. Hg(Ac)+ HgCH3COO+ Hg(Ac)+ Hg(1)C(2)H(3)O(2)+(1) ref:G4 92 -54760. -79390. 18.5 5.6341 5.9787 3.3935 -3.0261 70.1764 18.3452 0.2712 1. Hg(Ac)2,AQ Hg(CH3COO)2 Hg(Ac)2,AQ Hg(1)C(4)H(6)O(4) ref:G4 92 -146580. -198780. 40.1 12.7295 23.3004 -3.4080 -3.7421 140.9402 43.9053 -0.0300 0. Hg(Ac)3- Hg(CH3COO)3- Hg(Ac)3- Hg(1)C(6)H(9)O(6)-(1) ref:G4 92 -239020. -321900. 51.4 21.0462 43.6061 -11.3861 -4.5816 235.9096 74.0939 0.8508 -1. Sc(Ac)+2 ScCH3COO+2 Sc(Ac)+2 Sc(1)C(2)H(3)O(2)+(2) ref:G4 92 -233010. -268100. -42.4 2.7175 -1.1437 6.1937 -2.7316 60.3195 10.3398 1.7013 2. Sc(Ac)2+ Sc(CH3COO)2+ Sc(Ac)2+ Sc(1)C(4)H(6)O(4)+(1) ref:G4 92 -324640. -389320. -27.5 9.2794 14.8737 -0.0899 -3.3938 106.5183 28.7370 0.9706 1. Sc(Ac)3,AQ Sc(CH3COO)3 Sc(Ac)3,AQ Sc(1)C(6)H(9)O(6) ref:G4 92 -415370. -511840. -20.0 16.5277 32.5748 -7.0539 -4.1255 143.9346 44.9460 -0.0300 0. U(Ac)+2 UCH3COO+2 U(Ac)+2 U(1)C(2)H(3)O(2)+(2) ref:G4A Sep 2015 -205470. -235490. -21.3 4.8662 4.1031 4.1308 -2.9485 103.6659 26.4274 1.3823 2. U(Ac)2+ U(CH3COO)2+ U(Ac)2+ U(1)C(4)H(6)O(4)+(1) ref:G4A Sep 2015 -296370. -353710. 1.300 11.6455 20.6554 -2.3718 -3.6328 192.7896 60.1258 0.5324 1. U(Ac)3,AQ U(CH3COO)3 U(Ac)3,AQ U(1)C(6)H(9)O(6) ref:G4A Sep 2015 -386530. -473050. 17.7 19.3290 39.4128 -9.7374 -4.4082 296.5739 97.9996 -0.0300 0. Pr(Ac)+2 PrCH3COO+2 Pr(Ac)+2 Pr(1)C(2)H(3)O(2)+(2) ref:G4 92 -254570. -287880. -26.8 2.6078 -1.4116 6.2996 -2.7205 41.9424 4.7024 1.4671 2. Pr(Ac)2+ Pr(CH3COO)2+ Pr(Ac)2+ Pr(1)C(4)H(6)O(4)+(1) ref:G4 92 -345500. -406710. -6.2 9.1362 14.5250 0.0441 -3.3794 71.8931 17.7378 0.6472 1. Pr(Ac)3,AQ Pr(CH3COO)3 Pr(Ac)3,AQ Pr(1)C(6)H(9)O(6) ref:G4 92 -435690. -526750. 7.8 16.4898 32.4806 -7.0127 -4.1216 90.4470 26.3552 -0.0300 0. La(Ac)+2 LaCH3COO+2 La(Ac)+2 La(1)C(2)H(3)O(2)+(2) ref:G4A Sep 2015 -256000. -289000. -29.6 3.1548 -0.0804 5.7863 -2.7756 56.1530 9.5148 1.5067 2. La(Ac)2+ La(CH3COO)2+ La(Ac)2+ La(1)C(4)H(6)O(4)+(1) ref:G4A Sep 2015 -346000. -408000. -10.1 9.7487 16.0216 -0.5464 -3.4412 99.3969 27.1273 0.7003 1. La(Ac)3,AQ La(CH3COO)3 La(Ac)3,AQ La(1)C(6)H(9)O(6) ref:G4A Sep 2015 -436000. -528000. 2.800 17.1523 34.1020 -7.6583 -4.1887 136.1072 42.2254 -0.0300 0. Nd(Ac)+2 NdCH3COO+2 Nd(AC)+2 Nd(1)C(2)H(3)O(2)+(2) ref:G4 92 -252510. -285470. -26.1 2.4521 -1.7961 6.4594 -2.7046 47.7869 6.7648 1.4574 2. Nd(Ac)2+ Nd(CH3COO)2+ Nd(Ac)2+ Nd(1)C(4)H(6)O(4)+(1) ref:G4 92 -343330. -404110. -5.3 8.9606 14.0990 0.2066 -3.3618 83.3168 21.7619 0.6305 1. Nd(Ac)3,AQ Nd(CH3COO)3 Nd(Ac)3,AQ Nd(1)C(6)H(9)O(6) ref:G4 92 -433560. -524090. 9.1 16.3006 32.0216 -6.8393 -4.1027 110.0156 33.1567 -0.0300 0. Ce(Ac)+2 CeCH3COO+2 Ce(Ac)+2 Ce(1)C(2)H(3)O(2)+(2) ref:G4A Sep 2015 -254000. -286000. -25.4 2.9487 -0.5825 5.9809 -2.7548 53.6757 8.8731 1.4382 2. Ce(Ac)2+ Ce(CH3COO)2+ Ce(Ac)2+ Ce(1)C(4)H(6)O(4)+(1) ref:G4A Sep 2015 -345000. -405000. -4.300 9.5157 15.4527 -0.3219 -3.4177 95.0022 25.8754 0.6143 1. Ce(Ac)3,AQ Ce(CH3COO)3 Ce(Ac)3,AQ Ce(1)C(6)H(9)O(6) ref:G4A Sep 2015 -435000. -525000. 10.3 16.9252 33.5426 -7.4282 -4.1656 130.0191 40.1094 -0.0300 0. Gd(Ac)+2 GdCH3COO+2 Gd(Ac)+2 Gd(1)C(2)H(3)O(2)+(2) ref:G4 92 -250490. -283100. -25.7 2.8605 -0.7945 6.0567 -2.7461 57.3241 10.1106 1.4477 2. Gd(Ac)2+ Gd(CH3COO)2+ Gd(Ac)2+ Gd(1)C(4)H(6)O(4)+(1) ref:G4 92 -341350. -401740. -4.7 9.4165 15.2134 -0.2342 -3.4078 102.0230 28.2899 0.6223 1. Gd(Ac)3,AQ Gd(CH3COO)3 Gd(Ac)3,AQ Gd(1)C(6)H(9)O(6) ref:G4 92 -431490. -521580. 9.8 16.8116 33.2662 -7.3215 -4.1541 141.7603 44.1903 -0.0300 0. Sm(Ac)+2 SmCH3COO+2 Sm(Ac)+2 Sm(1)C(2)H(3)O(2)+(2) ref:G4A Sep 2015 -251000. -285000. -27.8 2.6264 -1.3667 6.2827 -2.7224 47.8346 6.7190 1.4769 2. Sm(Ac)2+ Sm(CH3COO)2+ Sm(Ac)2+ Sm(1)C(4)H(6)O(4)+(1) ref:G4A Sep 2015 -342000. -404000. -7.6 9.1590 14.5839 0.0138 -3.3818 83.3717 21.6725 0.6644 1. Sm(Ac)3,AQ Sm(CH3COO)3 Sm(Ac)3,AQ Sm(1)C(6)H(9)O(6) ref:G4A Sep 2015 -433000. -524000. 6.000 16.5088 32.5307 -7.0412 -4.1237 109.5807 33.0056 -0.0300 0. Yb(Ac)+2 YbCH3COO+2 Yb(Ac)+2 Yb(1)C(2)H(3)O(2)+(2) ref:G4 92 -244760. -280040. -36.6 2.2906 -2.1905 6.6154 -2.6883 58.1718 9.8814 1.6113 2. Yb(Ac)2+ Yb(CH3COO)2+ Yb(Ac)2+ Yb(1)C(4)H(6)O(4)+(1) ref:G4 92 -335520. -399750. -19.6 8.7953 13.6959 0.3628 -3.3451 102.7868 27.8427 0.8449 1. Yb(Ac)3,AQ Yb(CH3COO)3 Yb(Ac)3,AQ Yb(1)C(6)H(9)O(6) ref:G4 92 -425590. -520890. -9.7 16.0356 31.3743 -6.5843 -4.0759 139.5859 43.4346 -0.0300 0. Eu(Ac)+2 EuCH3COO+2 Eu(Ac)+2 Eu(1)C(2)H(3)O(2)+(2) ref:G4A Sep 2015 -229400. -264300. -31.1 2.7500 -1.0666 6.1690 -2.7348 57.1309 9.7898 1.5269 2. Eu(Ac)2+ Eu(CH3COO)2+ Eu(Ac)2+ Eu(1)C(4)H(6)O(4)+(1) ref:G4A Sep 2015 -320500. -383700. -12.0 9.3029 14.9307 -0.1123 -3.3961 101.2917 27.6639 0.7384 1. Eu(Ac)3,AQ Eu(CH3COO)3 Eu(Ac)3,AQ Eu(1)C(6)H(9)O(6) ref:G4A Sep 2015 -410700. -504400. 0.2 16.6413 32.8512 -7.1605 -4.1370 138.7162 43.1323 -0.0300 0. Y(Ac)+2 YCH3COO+2 Y(Ac)+2 Y(1)C(2)H(3)O(2)+(2) ref:G4 92 -255670. -291130. -41.0 2.8774 -0.7576 6.0516 -2.7476 59.7114 10.2023 1.6782 2. Y(Ac)2+ Y(CH3COO)2+ Y(Ac)2+ Y(1)C(4)H(6)O(4)+(1) ref:G4 92 -346520. -411420. -25.6 9.4572 15.3127 -0.2736 -3.4119 105.4982 28.4687 0.9437 1. Y(Ac)3,AQ Y(CH3COO)3 Y(Ac)3,AQ Y(1)C(6)H(9)O(6) ref:G4 92 -436650. -533170. -17.5 16.7359 33.0838 -7.2550 -4.1466 142.6300 44.4926 -0.0300 0. Lu(Ac)+2 LuCH3COO+2 Lu(Ac)+2 Lu(1)C(2)H(3)O(2)+(2) ref:G4 92 -251290. -288530. -45.4 2.2608 -2.2622 6.6412 -2.6854 65.2386 11.8981 1.7486 2. Lu(Ac)2+ Lu(CH3COO)2+ Lu(Ac)2+ Lu(1)C(4)H(6)O(4)+(1) ref:G4 92 -342150. -409310. -31.6 8.7721 13.6382 0.3879 -3.3427 115.7906 31.7774 1.0276 1. Lu(Ac)3,AQ Lu(CH3COO)3 Lu(Ac)3,AQ Lu(1)C(6)H(9)O(6) ref:G4 92 -432290. -531620. -25.3 15.9409 31.1419 -6.4897 -4.0663 158.7197 50.0850 -0.0300 0. Tb(Ac)+2 TbCH3COO+2 Tb(AC)+2 Tb(1)C(2)H(3)O(2)+(2) ref:G4 92 -251390. -286400. -32.5 2.9247 -0.6382 5.9963 -2.7525 52.1779 8.0023 1.5475 2. Tb(Ac)2+ Tb(CH3COO)2+ Tb(Ac)2+ Tb(1)C(4)H(6)O(4)+(1) ref:G4 92 -342250. -405780. -14.0 9.4965 15.4094 -0.3132 -3.4159 91.4417 24.1763 0.7584 1. Tb(Ac)3,AQ Tb(CH3COO)3 Tb(Ac)3,AQ Tb(1)C(6)H(9)O(6) ref:G4 92 -432390. -526470. -2.3 16.8495 33.3603 -7.3624 -4.1580 121.7569 37.2376 -0.0300 0. Pb(Ac)3- Pb(CH3COO)3- Pb(Ac)3- Pb(1)C(6)H(9)O(6)-(1) ref:G4 93 -277750. -348760. 88.6 21.6128 44.9921 -11.9361 -4.6389 165.9232 51.5732 0.2871 -1. Fe(Ac)+ FeCH3COO+ Fe(Ac)+ Fe(1)C(2)H(3)O(2)+(1) ref:5 18.Sep.97 -111900. -139060. -1.5 5.2246 4.9785 3.7863 -2.9848 59.116 13.5263 0.5756 1. Fe(Ac)2,AQ Fe(CH3COO)2 Fe(Ac)2,AQ Fe(1)C(4)H(6)O(4) ref:5 18.Sep.97 -201800. -259100. 11.53 12.1698 21.937 -2.8791 -3.6858 113.7691 34.487 -0.038 0. Zn(Ac)+ ZnCH3COO+ Zn(Ac)+ Zn(1)C(2)H(3)O(2)+(1) ref:5 18.Sep.97 -125660. -155120. 9.4 4.8484 4.06 4.1473 -2.9468 60.4626 14.5244 0.41 1. Zn(Ac)2,AQ Zn(CH3COO)2 Zn(Ac)2,AQ Zn(1)C(4)H(6)O(4) ref:5 18.Sep.97 -216450. -271500. 22.47 11.7443 20.8978 -2.4707 -3.6429 119.1022 36.3407 -0.038 0. Zn(Ac)3- Zn(CH3COO)3- Zn(Ac)3- Zn(1)C(6)H(9)O(6)-(1) ref:5A 2.Jun.98 -305740. -408093. 25. 20.0332 41.1373 -10.4257 -4.4796 203.1827 61.4365 1.2513 -1. Ca(Ac)+ CaCH3COO+ Ca(Ac)+ Ca(1)C(2)H(3)O(2)+(1) ref:G4 93 -221660. -245620. 12.5 5.9002 6.6232 3.1505 -3.0527 58.1976 13.8857 0.3636 1. Ca(Ac)2,AQ Ca(CH3COO)2 Ca(Ac)2,AQ Ca(1)C(4)H(6)O(4) ref:G4A 2.Jun.98 -310570. -363720. 32.300 12.9911 23.9379 -3.6556 -3.7685 115.9068 35.2043 -0.0300 0. Al(Ac)+2 AlCH3COO+2 Al(Ac)+2 Al(1)C(2)H(3)O(2)+(2) ref:G4 93 -207630. -249130. -66.1 2.4411 -1.8235 6.4722 -2.7035 67.0012 11.6689 2.0115 2. Al(Ac)2+ Al(CH3COO)2+ Al(Ac)2+ Al(1)C(4)H(6)O(4)+(1) ref:G4 93 -298430. -372080. -59.8 8.9971 14.1844 0.1805 -3.3653 117.8600 31.3303 1.3918 1. Al(Ac)3,AQ Al(CH3COO)3 Al(Ac)3,AQ Al(1)C(6)H(9)O(6) ref:G4 93 -391100. -498280. -57.0 16.0545 31.4184 -6.5970 -4.0777 156.5453 49.3293 -0.0300 0. ACETALDEHYDE,AQ CH3CHO ACAL(AQ) C(2)H(4)O(1) ref:G3 93 -33470. -50380. 33.000 7.6203 10.5479 2.1995 -3.2150 34.5782 -1.5128 -0.3686 0. BUTANAL,AQ CH3(CH2)2CHO BUAL(AQ) C(4)H(8)O(1) ref:G3 93 -28720. -61070. 46.600 11.9745 20.4152 -0.0393 -3.6229 69.2842 2.6762 -0.2798 0. DECANAL,AQ CH3(CH2)8CHO DEAL(AQ) C(10)H(20)O(1) ref:G3 93 -16600. -95290. 86.600 25.0370 50.0234 -6.7709 4.8469 173.4014 15.2436 -0.0133 0. FORMALDEHYDE,AQ HCHO FOAL(AQ) C(1)H(2)O(1) ref:G3A 2.Jun.98 -26130. -33890. 31.09 5.3113 5.3139 3.3901 -2.9986 18.9581 -3.4097 -0.3984 0. HEPTANAL,AQ CH3(CH2)5CHO HPAL(AQ) C(7)H(14)O(1) ref:G3 93 -21490. -77010. 66.500 18.5058 35.2192 -3.4052 -4.2349 121.3428 8.9599 -0.1465 0. HEXANAL,AQ CH3(CH2)4CHO HEAL(AQ) C(6)H(12)O(1) ref:G3 93 -24850. -72650. 59.800 16.3287 30.2824 -2.2778 -4.0308 103.9898 6.8654 -0.1909 0. NONANAL,AQ CH3(CH2)7CHO NOAL(AQ) C(9)H(18)O(1) ref:G3 93 -18100. -89060. 79.900 22.8599 45.0867 -5.6439 -4.6428 156.0486 13.1490 -0.0577 0. OCTANAL,AQ CH3(CH2)6CHO OCAL(AQ) C(8)H(16)O(1) ref:G3 93 -20310. -83550. 73.200 20.6828 40.1499 -4.5165 -4.4387 138.6956 22.0545 -0.1021 0. PENTANAL,AQ CH3(CH2)3CHO PEAL(AQ) C(5)H(10)O(1) ref:G3 93 -27020. -67100. 53.100 14.1516 25.3457 -1.1508 -3.8267 86.6370 4.7708 -0.2354 0. PROPANAL,AQ CH3CH2CHO PRAL(AQ) C(3)H(6)O(1) ref:G3 93 -32730. -57360. 39.700 9.7974 15.4784 1.0880 -3.4188 51.9312 0.5817 -0.3242 0. UOH+2 U(OH)+2 U(OH)+2 U(1)O(1)H(1)+(2) ref:G11 18.MAY.94 -161800. -167700. 1.2 2.8136 -0.9087 6.1004 -2.7413 -6.8963 -10.8973 1.0376 2. UO+ UO+ UO+ U(1)O(1)+(1) ref:G11 16.AUG.15 -152900. -153900. 17.5 2.9158 -0.6648 6.0168 -2.7514 -38.5403 -19.4935 0.2873 1. HUO2,AQ HUO2(AQ) HUO2(AQ) U(1)O(2)H(1) ref:G11 18.MAY.94 -198000. -205100. 52.9 5.1622 4.8252 3.8489 -2.9784 -78.8543 -32.4895 -0.0300 0. U(OH)+3 U(OH)+3 U(OH)+3 U(1)O(1)H(1)+(3) ref:G11 18.MAY.94 -182600. -198400. -47.8 2.1611 -2.5064 6.7390 -2.6753 37.5484 0.4894 2.3058 3. UO+2 UO+2 UO+2 U(1)O(1)+(2) ref:G11 16.AUG.15 -180600. -192100. -33.4 2.2403 -2.3083 6.6513 -2.6835 7.3127 -7.6585 1.5684 2. HUO2+ HUO2+ HUO2+ U(1)O(2)H(1)+(1) ref:G11 18.MAY.94 -233200. -254800. -11.4 3.2291 0.1055 5.7039 -2.7833 14.0517 -2.6271 0.7287 1. UO2,AQ UO2(AQ) UO2(AQ) U(1)O(2) ref:G11 28.MAr.94 -233800. -259700. -26. 2.4664 -1.7587 6.4404 -2.7062 17.0840 0.8561 -0.0300 0. HUO3- HUO3- HUO3- U(1)O(3)H(1)-(1) ref:G11 18.MAY.94 -274100. -321200. -41.3 3.1824 -0.0092 5.7491 -2.7785 68.0400 11.2651 2.2503 -1. UO2OH,AQ UO2OH(AQ) UO2OH(AQ) U(1)O(3)H(1) ref:G11 18.MAY.94 -261600. -295900. -13.9 3.7390 1.3467 5.2242 -2.8346 20.4246 2.0172 -0.0300 0. UO3- UO3- UO3- U(1)O(3)-(1) ref:G11 18.MAY.94 -236600. -272600. -19.5 4.1388 2.3272 4.8294 -2.8751 27.8024 -1.6697 1.9223 -1. UO2OH+ UO2OH+ UO2OH+ U(1)O(3)H(1)+(1) ref:G11 16.AUG.15 -277250. -301500. 4.1 4.7640 3.8529 4.2318 -2.9382 13.2240 -2.1586 0.4925 1. UO3,AQ UO3(AQ) UO3(AQ) U(1)O(3) ref:G11 18.MAY.94 -270300. -299600. -12.9 3.7801 1.4512 5.1736 -2.8389 5.4213 -3.1975 -0.0300 0. HUO4- HUO4- HUO4- U(1)O(4)H(1)-(1) ref:G11 16.AUG.15 -314800. -362900. -20.1 4.9364 4.2748 4.0637 -2.9556 36.9351 1.4672 1.9339 -1. UO4-2 UO4-2 UO4-2 U(1)O(4)-(2) ref:G11 18.MAY.94 -296000. -346200. -27.1 5.0964 4.6606 3.9223 -2.9716 13.5130 -12.0788 3.6219 -2. Fr+ Fr+ Fr+ Fr(1)+(1) ref:G9 11.Nov.97 -70500. -62500. 35.1 4.7139 3.7284 4.2849 -2.9330 2.5442 -4.3586 0.0203 1. OCN- OCN- OCN- O(1)C(1)N(1)-(1) ref:G9 11.Nov.97 -23280. -34900. 25.5 5.7591 6.2815 3.2790 -3.0386 8.3509 -6.2530 1.2422 -1. SCN- SCN- SCN- S(1)C(1)N(1)-(1) ref:G9 11.Nov.97 22160. 18270. 34.5 7.0244 9.3687 2.0708 -3.1662 10.7414 -4.9900 1.1073 -1. SeCN- SeCN- SeCN- Se(1)C(1)N(1)-(1) ref:G9 11.Nov.97 19500. 18530. 46.6 8.8752 13.8922 0.2829 -3.3532 13.0877 -3.5845 0.9230 -1. HNO2,AQ HNO2 HNO2(AQ) H(1)N(1)O(2) ref:G9 11.Nov.97 -12100. -28500. 32.4 5.9151 6.6590 3.1378 -3.0542 8.7050 -1.6697 -0.1507 0. H2N2O2,AQ H2N2O2 H2N2O2(AQ) H(2)N(2)O(2) ref:G9 11.Nov.97 8600. -13700. 52.0 8.6337 13.3019 0.5163 -3.3288 24.9004 4.9097 -0.4475 0. HN2O2- HNO2- HN2O2- H(1)N(2)O(2)-(1) ref:G9 11.Nov.97 18200. -9400. 34.0 6.5748 8.2753 2.4914 -3.1210 21.8724 -1.1401 1.1132 -1. N2O2-2 N2O2-2 N2O2-2 N(2)O(2)-(2) ref:G9 11.Nov.97 33200. -2590. 6.6 3.3102 0.2986 5.6380 -2.7912 0.1067 -15.1139 3.1145 -2. N2H5+ N2H5+ N2H5+ N(2)H(5)+(1) ref:G9 11.Nov.97 19700. -1800. 36.1 5.5711 5.8193 3.4672 -3.0195 16.0644 0.3876 0.0057 1. N2H6+2 N2H6+2 N2H6+2 N(2)H(6)+(2) ref:G9 11.Nov.97 21100. -4000. 24.0 4.4762 3.1468 4.5160 -2.9090 21.7574 0.1635 0.6936 2. H3PO2,AQ H3PO2 H3PO2(AQ) H(3)P(1)O(2) ref:G9 11.Nov.97 -125100. -145600. 36.9 6.5352 8.1731 2.5430 -3.1168 12.4140 -0.1623 -0.2188 0. H2PO2- H2PO2- H2PO2- H(2)P(1)O(2)-(1) ref:G9 11.Nov.97 -122400. -146700. 24.1 5.2026 4.9190 3.8223 -2.9823 13.7063 -4.4604 1.2637 -1. H3PO3,AQ H3PO3 H3PO3(AQ) H(3)P(1)O(3) ref:G9 11.Nov.97 -204800. -230600. 43.6 4.2704 2.6439 4.7145 -2.8882 17.9261 2.0783 -0.3203 0. H2PO3- H2PO3- H2PO3- H(2)P(1)O(3)-(1) ref:G9 11.Nov.97 -202350. -231700. 31.7 4.1649 2.3899 4.8065 -2.8777 19.9762 -1.9142 1.1491 -1. HPO3-2 HPO3-2 HPO3-2 H(1)P(1)O(3)-(2) ref:G9 11.Nov.97 -194000. -231600. 4.0 3.4463 0.6347 5.4974 -2.8051 11.6523 -11.2232 3.1527 -2. P2O7-4 P2O7-4 P2O7-4 P(2)O(7)-(4) ref:G9 11.Nov.97 -458700. -542800. -28.0 7.0687 9.4773 2.0273 -3.1707 -11.7223 -31.3692 6.9069 -4. HP2O7-3 HP2O7-3 HP2O7-3 H(1)P(2)O(7)-(3) ref:G9 11.Nov.97 -471400. -543700. 11.0 8.3302 12.5558 0.8208 -3.2980 32.1587 -8.8807 4.6470 -3. H4P2O7,AQ H4P2O7 H4P2O7(AQ) H(4)P(2)O(7) ref:G9 11.Nov.97 -485700. -542200. 64.0 9.2975 14.9199 -0.1130 -3.3957 34.8301 8.9430 -0.6292 0. AsO4-3 AsO4-3 AsO4-3 As(1)O(4)-(3) ref:G9 11.Nov.97 -154970. -212270. -38.9 1.0308 -5.2609 7.8091 -2.5614 -12.1352 -26.6841 5.3990 -3. H3AsO4,AQ H3AsO4 H3AsO4(AQ) H(3)As(1)O(4) ref:G9 11.Nov.97 -183100. -215700. 44.0 7.9357 11.5925 1.1990 -3.2581 18.2805 2.2209 -0.3263 0. AsO2- AsO2- AsO2- As(1)O(2)-(1) ref:G9 11.Nov.97 -83650. -102540. 9.7 3.2101 0.0554 5.7305 -2.7812 3.4104 -8.7381 1.4820 -1. HAsO2,AQ HAsO2 HAsO2(AQ) H(1)As(1)O(2) ref:G9 11.Nov.97 -96240. -109110. 30.1 5.5984 5.8913 3.4280 -3.0224 6.7990 -2.4438 -0.1158 0. HSbO2,AQ HSbO2 HSbO2(AQ) H(1)Sb(1)O(2) ref:G9 11.Nov.97 -97400. -116600. 11.1 2.9726 -0.5203 5.9475 -2.7574 -8.9525 -8.8400 0.1719 0. SbO2- SbO2- SbO2- Sb(1)O(2)-(1) ref:G9 11.Nov.97 -82400. -110000. -17.1 -0.5113 -9.0269 9.2893 -2.4057 -2.2802 -12.0177 1.8885 -1. Bi+3 Bi+3 Bi+3 Bi(1)+(3) ref:G9 11.Nov.97 22880. 19360. -45. -1.0957 -10.4536 9.8506 -2.3467 27.5027 -2.8715 2.2651 3. BiO+ BiO+ BiO+ Bi(1)O(1)+(1) ref:G9 13.Nov.97 -29300. -30300. 19.1 2.9487 -0.5825 5.9810 -2.7548 -39.8159 -19.8601 0.2634 1. BiOH+2 BiOH+2 BiOH+2 Bi(1)O(1)H(1)+(2) ref:G9 13.Nov.97 -32300. -44800. -19.5 2.4693 -1.7539 6.4433 -2.7064 9.8610 -6.0900 1.3552 2. HBiO2,AQ HBiO2(0) HBiO2(AQ) H(1)Bi(1)O(2)+(0) ref:G9 13.Nov.97 -79300. -86300. 54.6 5.2306 4.9892 3.7912 -2.9852 -81.1398 -33.2840 -0.0300 0. BiO2- BiO2- BiO2- Bi(1)O(2)-(1) ref:G9 13.Nov.97 -61700. -71600. 45.1 5.2319 4.9920 3.7909 -2.9853 -59.7858 -28.9859 0.9456 -1. H2O2,AQ H2O2 H2O2(AQ) H(2)O(2) ref:G9 11.Nov.97 -32030. -45690. 34.4 6.1922 7.3370 2.8686 -3.0822 10.3600 -0.9975 -0.1809 0. HClO2,AQ HClO2 HClO2(AQ) H(1)Cl(1)O(2) ref:G9 13.Nov.97 1400. -12400. 45.0 7.6706 10.9455 1.4527 -3.2314 19.1373 2.5672 -0.3415 0. HIO3,AQ HIO3 HIO3(AQ) H(1)I(1)O(3) ref:G9 13.Nov.97 -31700. -50500. 39.9 6.8346 8.9050 2.2530 -3.1470 14.8674 0.8357 -0.2642 0. V+2 V+2 V+2 V(1)+(2) ref:G9 13.Nov.97 -52000. -54000. -31. -1.6188 -11.7289 10.3473 -2.2940 13.8458 -5.2548 1.5269 2. V+3 V+3 V+3 V(1)+(3) ref:G9 13.Nov.97 -57900. -62000. -55. -1.7304 -11.9981 10.4465 -2.2829 23.4604 -4.7456 2.4115 3. VO4-3 VO4-3 VO4-3 V(1)O(4)-(3) ref:G9 13.Nov.97 -214900. -270600. -35.2 1.2579 -4.7015 7.5797 -2.5845 77.6555 4.7060 5.3424 -3. Cr+2 Cr+2 Cr+2 Cr(1)+(2) ref:G9 13.Nov.97 -39400. -39000. -24.2 -0.8036 -9.7400 9.5688 -2.3762 15.0502 -4.5215 1.4287 2. Cr+3 Cr+3 Cr+3 Cr(1)+(3) ref:G9 07.Nov.97 -49300. -60000. -77. -2.7824 -14.5709 11.4661 -2.1765 17.9914 -7.6992 2.7403 3. CrOH+2 CrOH+2 CrOH+2 Cr(1)O(1)H(1)+(2) ref:G9 13.Nov.97 -100500. -118600. -46.1 -2.6482 -14.2423 11.3347 -2.1901 31.4127 0.1024 1.7607 2. CrO+ CrO+ CrO+ Cr(1)O(1)+(1) ref:G9 13.Nov.97 -92800. -105000. -26.3 -1.1728 -10.6385 9.9161 -2.3391 -3.1901 -9.3085 0.9437 1. HCrO2,AQ HCrO2(0) HCrO2(AQ) H(1)Cr(1)O(2)+(0) ref:G9 13.Nov.97 -138100. -157300. 6.0 1.5359 -4.0259 7.3211 -2.6125 -16.2043 -10.7140 -0.0300 0. CrO2- CrO2- CrO2- Cr(1)O(2)-(1) ref:G9 13.Nov.97 -125300. -148300. -6.7 1.2013 -4.8403 7.6350 -2.5788 10.0021 -7.2511 1.7331 -1. Zr+4 Zr+4 Zr+4 Zr(1)+(4) ref:G9 13.Nov.97 -133270. -150330. -110.3 -4.3670 -18.4377 12.9811 -2.0167 39.7423 -3.6660 3.8417 4. ZrOH+3 Zr(OH)+3 ZrOH+3 Zr(1)O(1)H(1)+(3) ref:G9 14.Nov.97 -190400. -212500. -71.6 0.9279 -5.5093 7.9015 -2.5511 56.7436 6.0097 2.6654 3. ZrO+2 ZrO+2 ZrO+2 Zr(1)O(1)+(2) ref:G9 14.Nov.97 -187600. -204300. -53.4 1.9014 -3.1364 6.9769 -2.6492 23.3712 -3.0141 1.8611 2. HZrO2+ HZrO2+ HZrO2+ Zr(1)O(2)H(1)+(1) ref:G9 14.Nov.97 -239700. -265300. -49.7 2.1106 -2.6299 6.7878 -2.6702 70.5343 15.1558 1.3060 1. ZrO2,AQ ZrO2(AQ) ZrO2(AQ) Zr(1)O(2)+(0) ref:G9 14.Nov.97 -233400. -263800. -43.7 1.8643 -3.2264 7.0119 -2.6455 38.4166 8.2708 -0.0300 0. HZrO3- HZrO3- HZrO3- Zr(1)O(3)H(1)-(1) ref:G9 14.Nov.97 -281500. -333300. -32.7 3.5625 0.9168 5.3901 -2.8168 55.3517 7.2726 2.1199 -1. HNbO3,AQ HNbO3(0) HNbO3(AQ) H(1)Nb(1)O(3)+(0) ref:G9 15.Mar.95 -236800. -257950. 31.1 5.7110 6.1642 3.3252 -3.0337 20.2299 3.3616 -0.4710 0. NbO3- NbO3- NbO3- Nb(1)O(3)-(1) ref:G9 13.Nov.97 -227100. -255300. 3.2 5.0915 4.6485 3.9273 -2.9711 -3.3376 -11.4066 1.5829 -1. TcO4- TcO4- TcO4- Tc(1)O(4)-(1) ref:G9 07.Nov.97 -151100. -173200. 47.5 8.6135 18.7256 -13.3543 -3.5530 18.95 -5.95 0.9101 -1. Pm+2 Pm+2 Pm+2 Pm(1)+(2) ref:G9 13.Nov.97 -92700. -88400. -1.9 0.0520 -7.6511 8.7496 -2.4626 9.4303 -5.3771 1.0858 2. Pm+3 Pm+3 Pm+3 Pm(1)+(3) ref:G9 13.Nov.97 -158000. -164000. -50. -3.2471 -15.7059 11.9125 -2.1296 1.5577 -12.1195 2.3369 3. Pm+4 Pm+4 Pm+4 Pm(1)+(4) ref:G9 13.Nov.97 -34200. -50400. -99.7 -4.2836 -18.2319 12.8955 -2.0252 40.2193 -2.9938 3.6835 4. Hf+4 Hf+4 Hf+4 Hf(1)+(4) ref:G9 13.Nov.97 -132600. -150250. -111.2 -4.3761 -18.4638 12.9996 -2.0156 39.6914 -3.7271 3.8552 4. HfOH+3 HfOH+3 HfOH+3 Hf(1)O(1)H(1)+(3) ref:G9 14.Nov.97 -189000. -211800. -72.8 0.9047 -5.5670 7.9267 -2.5488 57.6774 6.2949 2.6777 3. HfO+2 HfO+2 HfO+2 Hf(1)O(1)+(2) ref:G9 14.Nov.97 -186000. -200900. -46.2 2.0179 -2.8551 6.8743 -2.6609 17.6401 -4.6845 1.7607 2. HHfO2+ HHfO2+1 HHfO2+ H(1)Hf(1)O(2)+(1) ref:G9 14.Nov.97 -237800. -264200. -51.0 2.0629 -2.7421 6.8221 -2.6655 72.4834 15.7669 1.3268 1. HfO2,AQ HfO2(0) HfO2(AQ) Hf(1)O(2)+(0) ref:G9 14.Nov.97 -231400. -262600. -45.1 1.8096 -3.3639 7.0739 -2.6398 40.1163 8.8615 -0.0300 0. HHfO3- HHfO3(-1) HHfO3- H(1)Hf(1)O(3)-(1) ref:G9 14.Nov.97 -279200. -331800. -34.3 3.4908 0.7427 5.4561 -2.8096 57.7445 8.0059 2.1506 -1. La+2 La+2 La+2 La(1)+(2) ref:G9 13.Nov.97 -77700. -72200. 0.7 0.1064 -7.5128 8.6835 -2.4683 8.7551 -5.4789 1.0444 2. LaCO3+ LaCO3+ LaCO3+ La(1)C(1)O(3)+(1) ref:G8A 2.Jun.98 -299900. -334810. -44.2 -0.8237 -9.7872 9.5838 -2.3743 -20.0908 -16.0917 1.2275 1. LaHCO3+2 LaHCO3+2 LaHCO3+2 La(1)H(1)C(1)O(3)+(2) ref:G8 21.Jan.98 -307000. -332900. -13.7 0.8988 -5.5828 7.9358 -2.5481 38.0197 3.9723 1.2693 2. LaOH+2 LaOH+2 LaOH+2 La(1)O(1)H(1)+(2) ref:G8A 2.Jun.98 -208900. -217580. -6.6 2.6766 -1.2486 6.2460 -2.7273 -0.5065 -9.0640 1.1586 2. LaO+ LaO+ LaO+ La(1)O(1)+(1) ref:G8A 2.Jun.98 -195900. -199870. 9.2 2.7794 -0.9938 6.1373 -2.7378 -31.7836 -17.5379 0.4100 1. LaO2H,AQ LaO2H(AQ) LaO2H(AQ) La(1)O(2)H(1) ref:G8 21.Jan.98 -239300. -249500. 44.0 4.8611 4.0853 4.1503 -2.9478 -66.8987 -28.3340 -0.0300 0. LaO2- LaO2- LaO2- La(1)O(2)-(1) ref:G8A 2.Jun.98 -221700. -234950. 33.8 4.8931 4.1637 4.1178 -2.9510 -44.4914 -24.2193 1.1172 -1. LaCl+2 LaCl+2 LaCl+2 La(1)Cl(1)+(2) ref:G8 21.Jan.98 -195800. -206100. -25.7 0.0273 -7.7112 8.7724 -2.4601 16.8429 -3.9594 1.4477 2. LaCl2+ LaCl2+ LaCl2+ La(1)Cl(2)+(1) ref:G8 21.Jan.98 -226700. -244900. -9.6 3.1785 -0.0177 5.7515 -2.7782 6.8244 -5.0483 0.7003 1. LaCl3,AQ LaCl3(AQ) LaCl3(AQ) La(1)Cl(3) ref:G8A 2.Jun.98 -257600. -286480. -3.3 6.7243 8.6386 2.3517 -3.1360 -25.3096 -13.8787 -0.0300 0. LaCl4- LaCl4- LaCl4- La(1)Cl(4)-(1) ref:G8 21.Jan.98 -288400. -331200. -7.8 11.5517 20.4270 -2.2839 -3.6234 -56.5845 -30.4508 1.7506 -1. LaNO3+2 LaNO3+2 LaNO3+2 La(1)N(1)O(3)+(2) ref:G8 21.Jan.98 -191300. -226000. -37.8 1.6239 -3.8134 7.2430 -2.6213 32.7363 0.9705 1.6332 2. LaF+2 LaF+2 LaF+2 La(1)F(1)+(2) ref:G8 21.Jan.98 -236600. -243400. -16.3 -2.6366 -14.2103 11.3144 -2.1914 17.9127 -3.1239 1.3029 2. LaF2+ LaF2+ LaF2+ La(1)F(2)+(1) ref:G8 21.Jan.98 -307800. -325200. -12.0 -2.3404 -13.4887 11.0343 -2.2213 12.8261 -3.0531 0.7287 1. LaF3,AQ LaF3(AQ) LaF3(AQ) La(1)F(3) ref:G8 21.Jan.98 -377900. -410200. -22.3 -2.0506 -12.7816 10.7577 -2.2505 -15.3002 -10.3998 -0.0300 0. LaF4- LaF4- LaF4- La(1)F(4)-(1) ref:G8 21.Jan.98 -447500. -500100. -50.4 -0.6263 -9.3060 9.3958 -2.3942 -35.5432 -25.1639 2.3834 -1. LaH2PO4+2 LaH2PO4+2 LaH2PO4+2 La(1)H(2)P(1)O(4)+(2) ref:G8A 2.Jun.98 -437600. -482800. -30.2 1.8993 -3.1434 6.9845 -2.6490 41.8879 4.5243 1.5168 2. LaSO4+ LaSO4+ LaSO4+ La(1)S(1)O(4)+(1) ref:G8 21.Jan.98 -346900. -382600. -16.0 1.6077 -3.8530 7.2584 -2.6197 -27.1374 -15.0529 0.7895 1. CeCO3+ CeCO3+ CeCO3+ Ce(1)C(1)O(3)+(1) ref:G8A 2.Jun.98 -297887. -332620. -40.6 -0.9160 -10.0134 9.6736 -2.3649 -21.4145 -16.3769 1.1729 1. CeHCO3+2 CeHCO3+2 CeHCO3+2 Ce(1)H(1)C(1)O(3)+(2) ref:G8A 2.Jun.98 -304500. -330200. -9.5 0.6941 -6.0823 8.1309 -2.5275 35.5792 3.3307 1.2048 2. CeOH+2 CeOH+2 CeOH+2 Ce(1)O(1)H(1)+(2) ref:G8A 2.Jun.98 -206800. -215210. -2.7 2.7525 -1.0606 6.1673 -2.7351 -3.6840 -9.9807 1.1000 2. CeO+ CeO+ CeO+ Ce(1)O(1)+(1) ref:G8A 2.Jun.98 -195900. -199510. 13.4 2.8409 -0.8430 6.0772 -2.7441 -35.2162 -18.5361 0.3491 1. CeO2H,AQ CeO2H(AQ) CeO2H(AQ) Ce(1)O(2)H(1) ref:G8 21.Jan.98 -239300. -249500. 48.5 5.0117 4.4582 3.9917 -2.9632 -72.9937 -30.4525 -0.0300 0. CeO2- CeO2- CeO2- Ce(1)O(2)-(1) ref:G8A 2.Jun.98 -222100. -234820. 38.6 5.0465 4.5418 3.9626 -2.9667 -51.0768 -26.2767 1.0449 -1. CeCl+2 CeCl+2 CeCl+2 Ce(1)Cl(1)+(2) ref:G8 21.Jan.98 -193400. -203800. -22.1 -0.1746 -8.1993 8.9525 -2.4399 14.4780 -4.6011 1.3914 2. CeCl2+ CeCl2+ CeCl2+ Ce(1)Cl(2)+(1) ref:G8A 2.Jun.98 -224400. -242300. -5.1 2.9511 -0.5763 5.9777 -2.7551 2.5793 -6.3002 0.6305 1. CeCl3,AQ CeCl3(AQ) CeCl3(AQ) Ce(1)Cl(3) ref:G8A 2.Jun.98 -255200. -283500. 2.6 6.4972 8.0855 2.5659 -3.1132 -31.3975 -15.9948 -0.0300 0. CeCl4- CeCl4- CeCl4- Ce(1)Cl(4)-(1) ref:G8A 2.Jun.98 -286100. -327600. 0.3 11.2558 19.7046 -2.0003 -3.5935 -67.0564 -33.6847 1.6238 -1. CeH2PO4+2 CeH2PO4+2 CeH2PO4+2 Ce(1)H(2)P(1)O(4)+(2) ref:G8A 2.Jun.98 -435100. -480100. -25.9 1.6930 -3.6450 7.1770 -2.6282 39.4058 3.8826 1.4477 2. CeNO3+2 CeNO3+2 CeNO3+2 Ce(1)N(1)O(3)+(2) ref:G8 2.Jun.98 -189900. -223200. -32.2 1.4120 -4.3253 7.4319 -2.6001 30.1006 0.3288 1.5475 2. CeF+2 CeF+2 CeF+2 Ce(1)F(1)+(2) ref:G8 21.Jan.98 -234700. -242000. -14.3 -2.8281 -14.6820 11.5084 -2.1719 15.8334 -3.7656 1.2776 2. CeF2+ CeF2+ CeF2+ Ce(1)F(2)+(1) ref:G8 21.Jan.98 -306200. -324100. -10.1 -2.5538 -14.0092 11.2373 -2.1998 8.9628 -4.3051 0.7003 1. CeF3,AQ CeF3(AQ) CeF3(AQ) Ce(1)F(3) ref:G8 21.Jan.98 -376600. -409300. -19.7 -2.2777 -13.3348 10.9718 -2.2276 -21.3883 -12.5158 -0.0300 0. CeF4- CeF4- CeF4- Ce(1)F(4)-(1) ref:G8 21.Jan.98 -446500. -498900. -46.1 -0.8995 -9.9693 9.6488 -2.3668 -45.3959 -28.3978 2.3239 -1. CeBr+2 CeBr+2 CeBr+2 Ce(1)Br(1)+(2) ref:G8 21.Jan.98 -186988. -195709. -25.01 0.8072 -5.8045 8.0178 -2.5389 13.8428 -4.9716 1.4382 2. CeIO3+2 CeIO3+2 CeIO3+2 Ce(1)I(1)O(3)+(2) ref:G8 21.Jan.98 -194792. -225358. -28.97 0.9706 -5.4027 7.8548 -2.5556 29.8495 0.4044 1.4967 2. CeClO4+2 CeClO4+2 CeClO4+2 Ce(1)Cl(1)O(4)+(2) ref:G8 21.Jan.98 -166246. -210026. -36.06 3.5099 0.7863 5.4456 -2.8114 42.4445 4.4497 1.6005 2. CeSO4+ CeSO4+ CeSO4+ Ce(1)S(1)O(4)+(1) ref:G8A 2.Jun.98 -334500. -380200. -12.6 1.5220 -4.0622 7.3397 -2.6110 -22.4285 -15.3380 0.7384 1. PrCO3+ PrCO3+ PrCO3+ Pr(1)C(1)O(3)+(1) ref:G8A 2.Jun.98 -299100. -334510. -41.8 -1.0523 -10.3427 9.7957 -2.3513 -22.3638 -16.7639 1.1907 1. PrHCO3+2 PrHCO3+2 PrHCO3+2 Pr(1)H(1)C(1)O(3)+(2) ref:G8 21.Jan.98 -305500. -336800. -28.3 0.4387 -6.7049 8.3735 -2.5017 35.6716 2.4598 1.4867 2. PrCl+2 PrCl+2 PrCl+2 Pr(1)Cl(1)+(2) ref:G8 21.Jan.98 -194400. -205300. -23.3 -0.5190 -9.0442 9.2930 -2.4050 12.1429 -5.4719 1.4099 2. PrCl2+ PrCl2+ PrCl2+ Pr(1)Cl(2)+(1) ref:G8 21.Jan.98 -225400. -243800. -6.6 2.5689 -1.5094 6.3442 -2.7165 -2.0764 -7.9993 0.6557 1. PrCl3,AQ PrCl3(AQ) PrCl3(AQ) Pr(1)Cl(3) ref:G8A 2.Jun.98 -256300. -285200. 0.6 6.0618 7.0173 2.9974 -3.0690 -39.6599 -18.8665 -0.0300 0. PrCl4- PrCl4- PrCl4- Pr(1)Cl(4)-(1) ref:G8 21.Jan.98 -287100. -329500. -2.4 10.7857 18.5526 -1.5382 -3.5459 -79.2757 -38.0736 1.6681 -1. PrH2PO4+2 PrH2PO4+2 PrH2PO4+2 Pr(1)H(2)P(1)O(4)+(2) ref:G8A 2.Jun.98 -436000. -481500. -27.3 1.3489 -4.4844 7.5048 -2.5935 37.0786 3.0118 1.4671 2. PrNO3+2 PrNO3+2 PrNO3+2 Pr(1)N(1)O(3)+(2) ref:G8 21.Jan.98 -190000. -224900. -34.0 1.0684 -5.1660 7.7658 -2.5653 27.7877 -0.5419 1.5684 2. PrF+2 PrF+2 PrF+2 Pr(1)F(1)+(2) ref:G8 21.Jan.98 -235700. -243400. -15.0 -3.1759 -15.5305 11.8402 -2.1369 13.4052 -4.6364 1.2860 2. PrF2+ PrF2+ PrF2+ Pr(1)F(2)+(1) ref:G8 21.Jan.98 -307300. -325600. -10.7 -2.9414 -14.9592 11.6187 -2.1605 4.1602 -6.0041 0.7096 1. PrF3,AQ PrF3(AQ) PrF3(AQ) Pr(1)F(3) ref:G8 21.Jan.98 -377800. -410800. -20.5 -2.7130 -14.4032 11.4035 -2.1835 -29.6505 -15.3876 -0.0300 0. PrF4- PrF4- PrF4- Pr(1)F(4)-(1) ref:G8 21.Jan.98 -447700. -500700. -47.6 -1.3780 -11.1430 10.1215 -2.3182 -57.8444 -32.7867 2.3433 -1. PrOH+2 PrOH+2 PrOH+2 Pr(1)O(1)H(1)+(2) ref:G8A 2.Jun.98 -208000. -217110. -4.0 2.7325 -1.1081 6.1822 -2.7331 -2.6058 -9.6751 1.1216 2. PrO+ PrO+ PrO+ Pr(1)O(1)+(1) ref:G8A 2.Jun.98 -195700. -200040. 12.0 2.8201 -0.8945 6.0986 -2.7419 -34.0998 -18.2101 0.3685 1. PrO2H,AQ PrO2H(AQ) PrO2H(AQ) Pr(1)O(2)H(1) ref:G8 21.Jan.98 -239700. -250100. 47.0 4.9706 4.3537 4.0423 -2.9589 -74.0012 -29.7599 -0.0300 0. PrO2- PrO2- PrO2- Pr(1)O(2)-(1) ref:G8A 2.Jun.98 -224700. -238210. 37.0 5.0000 4.4265 4.0111 -2.9619 -48.8607 -25.5841 1.0691 -1. PrSO4+ PrSO4+ PrSO4+ Pr(1)S(1)O(4)+(1) ref:G8A 2.Jun.98 -335500. -381500. -13.1 -1.3885 -4.3882 7.4678 -2.5975 -23.4508 -15.7251 0.7483 1. NdCO3+ NdCO3+ NdCO3+ Nd(1)C(1)O(3)+(1) ref:G8A 2.Jun.98 -297300. -332330. -41.2 -1.1199 -10.5088 9.8634 -2.3445 -24.1105 -17.3139 1.1729 1. NdHCO3+2 NdHCO3+2 NdHCO3+2 Nd(1)H(1)C(1)O(3)+(2) ref:G8 21.Jan.98 -303400. -329200. -10.2 0.1936 -7.3045 8.6115 -2.4769 29.5859 1.2224 1.2126 2. NdOH+2 NdOH+2 NdOH+2 Nd(1)O(1)H(1)+(2) ref:G8A 2.Jun.98 -206200. -214900. -3.3 2.7413 -1.0874 6.1755 -2.7339 -3.2077 -9.8381 1.1072 2. NdO+ NdO+ NdO+ Nd(1)O(1)+(1) ref:G8A 2.Jun.98 -194000. -197930. 12.7 2.8304 -0.8716 6.0955 -2.7429 -34.6589 -18.3731 0.3587 1. NdO2H,AQ NdO2H(AQ) NdO2H(AQ) Nd(1)O(2)H(1) ref:G8 21.Jan.98 -238000. -248000. 47.8 4.9843 4.3865 4.0304 -2.9602 -71.9974 -30.1062 -0.0300 0. NdO2- NdO2- NdO2- Nd(1)O(2)-(1) ref:G8A 2.Jun.98 -223400. -236470. 37.8 5.0229 4.4850 3.9825 -2.9643 -49.9788 -25.9304 1.0559 -1. NdCl+2 NdCl+2 NdCl+2 Nd(1)Cl(1)+(2) ref:G8 21.Jan.98 -192400. -203000. -22.7 -0.6746 -9.4228 9.439 -2.3894 8.4972 -6.7094 1.4006 2. NdCl2+ NdCl2+ NdCl2+ Nd(1)Cl(2)+(1) ref:G8 21.Jan.98 -223400. -241500. -5.9 2.3933 -1.9354 6.5057 -2.6989 -9.1790 -10.4138 0.6388 1. NdCl3,AQ NdCl3(AQ) NdCl3(AQ) Nd(1)Cl(3) ref:G8A 2.Jun.98 -254300. -282730. 1.6 5.8726 6.5582 3.1706 -3.0500 -51.4009 -22.9475 -0.0300 0. NdCl4- NdCl4- NdCl4- Nd(1)Cl(4)-(1) ref:G8A 2.Jun.98 -285100. -327000. -1.1 10.5672 18.0205 -1.3324 -3.5239 -97.4278 -44.3105 1.6455 -1. NdH2PO4+2 NdH2PO4+2 NdH2PO4+2 Nd(1)H(2)P(1)O(4)+(2) ref:G8A 2.Jun.98 -433891. -479076. -26.57 1.1931 -4.8625 7.6492 -2.5779 33.4289 1.7743 1.4574 2. NdNO3+2 NdNO3+2 NdNO3+2 Nd(1)N(1)O(3)+(2) ref:G8 21.Jan.98 -188185. -222586. -33.09 0.9124 -5.5498 7.9230 -2.5495 24.1306 -1.7794 1.5579 2. NdF+2 NdF+2 NdF+2 Nd(1)F(1)+(2) ref:G8 21.Jan.98 -233900. -241200. -14.6 -3.3312 -15.9098 11.9894 -2.1212 9.7675 -5.8738 1.2776 2. NdF2+ NdF2+ NdF2+ Nd(1)F(2)+(1) ref:G8 21.Jan.98 -305600. -323500. -10.4 -3.1113 -15.3752 11.7849 -2.1433 -2.7862 -8.4186 0.7096 1. NdF3,AQ NdF3(AQ) NdF3(AQ) Nd(1)F(3) ref:G8 21.Jan.98 -376100. -408900. -20.1 -2.9023 -14.8620 11.5767 -2.1645 -41.3917 -19.4685 -0.0300 0. NdF4- NdF4- NdF4- Nd(1)F(4)-(1) ref:G8 21.Jan.98 -446100. -498700. -46.8 -1.5889 -11.6574 10.3228 -2.2970 -75.7884 -39.0236 2.3433 -1. NdSO4+ NdSO4+ NdSO4+ Nd(1)S(1)O(4)+(1) ref:G8 21.Jan.98 -343500. -379100. -12.3 1.3167 -4.5634 7.5367 -2.5903 -25.1244 -16.2751 0.7484 1. SmCO3+ SmCO3+ SmCO3+ Sm(1)C(1)O(3)+(1) ref:G8A 2.Jun.98 -296000. -331340. -42.6 -1.0455 -10.3293 9.7980 -2.3519 -24.0049 -17.3342 1.1907 1. SmOH+2 SmOH+2 SmOH+2 Sm(1)O(1)H(1)+(2) ref:G8A 2.Jun.98 -204900. -213970. -4.9 2.7076 -1.1676 6.2027 -2.7306 -1.9523 -9.4714 1.1289 2. SmO+ SmO+ SmO+ Sm(1)O(1)+(1) ref:G8A 2.Jun.98 -193300. -197630. 11.0 2.8115 -0.9157 6.1076 -2.7410 -33.2571 -17.9657 0.3837 1. SmO2H,AQ SmO2H(AQ) SmO2H(AQ) Sm(1)O(2)H(1) ref:G8 21.Jan.98 -237100. -247700. 45.9 4.9296 4.2552 4.0768 -2.9548 -69.5359 -29.2507 -0.3000 0. SmO2- SmO2- SmO2- Sm(1)O(2)-(1) ref:G8A 2.Jun.98 -224700. -238220. 35.9 4.9642 4.3393 4.0456 -2.9583 -47.3681 -25.1156 1.0848 -1. SmHCO3+2 SmHCO3+2 SmHCO3+2 Sm(1)H(1)C(1)O(3)+(2) ref:G8 21.Jan.98 -301800. -327900. -11.9 0.3694 -6.8727 8.4365 -2.4948 29.6747 1.1765 1.2366 2. SmCl+2 SmCl+2 SmCl+2 Sm(1)Cl(1)+(2) ref:G8 21.Jan.98 -190900. -201700. -24.1 -0.5006 -8.9988 9.2743 -2.4069 8.5369 -6.7552 1.4192 2. SmCl2+ SmCl2+ SmCl2+ Sm(1)Cl(2)+(1) ref:G8 21.Jan.98 -221800. -240300. -7.7 2.5888 -1.4617 6.3276 -2.7185 -9.2005 -10.5032 0.6644 1. SmCl3,AQ SmCl3(AQ) SmCl3(AQ) Sm(1)Cl(3) ref:G8 21.Jan.98 -252700. -281700. -0.7 6.0808 7.0673 2.9692 -3.0711 -51.8359 -23.0986 -0.0300 0. SmCl4- SmCl4- SmCl4- Sm(1)Cl(4)-(1) ref:G8 21.Jan.98 -283500. -326200. -4.3 10.8148 18.6261 -1.5732 -3.5489 -97.6675 -44.5415 1.6917 -1. SmH2PO4+2 SmH2PO4+2 SmH2PO4+2 Sm(1)H(2)P(1)O(4)+(2) ref:G8A 2.Jun.98 -432300. -477800. -28.3 1.3708 -4.4295 7.4801 -2.5958 33.5675 1.7285 1.4867 2. SmNO3+2 SmNO3+2 SmNO3+2 Sm(1)N(1)O(3)+(2) ref:G8 21.Jan.98 -186700. -221600. -35.4 1.0908 -5.1124 7.7478 -2.5676 24.2912 -1.8252 1.5897 2. SmF+2 SmF+2 SmF+2 Sm(1)F(1)+(2) ref:G8 21.Jan.98 -232400. -239900. -15.4 -3.1578 -15.4843 11.8177 -2.1388 9.7908 -5.9197 1.2944 2. SmF2+ SmF2+ SmF2+ Sm(1)F(2)+(1) ref:G8 21.Jan.98 -304200. -322200. -11.2 -2.9212 -14.9061 11.5895 -2.1627 -2.9564 -8.5080 0.7191 1. SmF3,AQ SmF3(AQ) SmF3(AQ) Sm(1)F(3) ref:G8 21.Jan.98 -374800. -407700. -21.2 -2.6941 -14.3529 11.3752 -2.1856 -41.8267 -19.6196 -0.0300 0. SmF4- SmF4- SmF4- Sm(1)F(4)-(1) ref:G8 21.Jan.98 -444800. -497700. -48.5 -1.3502 -11.0723 10.0878 -2.3212 -76.2703 -39.2546 2.3632 -1. SmSO4+ SmSO4+ SmSO4+ Sm(1)S(1)O(4)+(1) ref:G8 21.Jan.98 -342000. -377800. -13.3 -1.3885 -4.3882 7.4678 -2.5975 -25.0918 -16.2954 0.7483 1. EuCO3+ EuCO3+ EuCO3+ Eu(1)C(1)O(3)+(1) ref:G8A 2.Jun.98 -274300. -311270. -45.4 -0.9842 -10.1779 9.7343 -2.3581 -19.5642 -15.9695 1.2465 1. EuOH+2 EuOH+2 EuOH+2 Eu(1)O(1)H(1)+(2) ref:G8A 2.Jun.98 -183200. -194000. -8.0 2.6569 -1.2969 6.2659 -2.7253 0.5828 -8.7585 1.1815 2. EuO+ EuO+ EuO+ Eu(1)O(1)+(1) ref:G8A 2.Jun.98 -171700. -177810. 7.7 2.7458 -1.0743 6.1663 -2.7345 -30.6415 -17.2120 0.4322 1. EuO2H,AQ EuO2H(AQ) EuO2H(AQ) Eu(1)O(2)H(1) ref:G8 21.Jan.98 -216000. -228200. 42.4 4.8064 3.9540 4.1968 -2.9424 -64.9060 -27.6415 -0.3000 0. EuO2- EuO2- EuO2- Eu(1)O(2)-(1) ref:G8A 2.Jun.98 -203600. -219060. 32.1 4.8468 4.0541 4.1548 -2.9465 -42.3249 -23.5471 1.1424 -1. EuHCO3+2 EuHCO3+2 EuHCO3+2 Eu(1)H(1)C(1)O(3)+(2) ref:G8A 2.Jun.98 -279800. -307500. -15.2 0.4928 -6.5720 8.3198 -2.5072 38.9648 4.2473 1.2860 2. EuCl+2 EuCl+2 EuCl+2 Eu(1)Cl(1)+(2) ref:G8 21.Jan.98 -169100. -181300. -26.9 -0.3777 -8.6968 9.1514 -2.4194 17.8123 -3.6844 1.4671 2. EuCl2+ EuCl2+ EuCl2+ Eu(1)Cl(2)+(1) ref:G8A 2.Jun.98 -200000. -220100. -11.1 2.7262 -1.122 6.1870 -2.7325 8.5409 -4.5117 0.7191 1. EuCl3,AQ EuCl3(AQ) EuCl3(AQ) Eu(1)Cl(3) ref:G8A 2.Jun.98 -230800. -261800. -5.3 6.2132 7.3881 2.8493 -3.0843 -22.7003 -12.9719 -0.0300 0. EuCl4- EuCl4- EuCl4- Eu(1)Cl(4)-(1) ref:G8 21.Jan.98 -261600. -306800. -10.5 10.9946 19.0660 -1.7473 -3.5671 -52.2612 -29.0648 1.7870 -1. EuF+ EuF+ EuF+ Eu(1)F(1)+(1) ref:G8A 2.Jun.98 -194600. -202200. 1.7 2.6504 -1.3110 6.2669 -2.7247 41.1681 7.4480 0.5256 1. EuF2,AQ EuF2(AQ) EuF2(AQ) Eu(1)F(1) ref:G8A 2.Jun.98 -261000. -282200. -4.1 3.5866 0.9784 5.3596 -2.8193 63.8849 17.1229 -0.0300 0. EuF3- EuF3- EuF3- Eu(1)F(3)-(1) ref:G8 21.Jan.98 -327700. -365700. -20.5 5.5026 5.6556 3.5244 -3.0127 111.0055 27.2121 1.9339 -1. EuF4-2 EuF4-2 EuF4-2 Eu(1)F(4)-(2) ref:G8 21.Jan.98 -394600. -455700. -58.1 7.6287 10.8431 1.4936 -3.2272 161.1451 37.7158 4.0961 -2. EuCl+ EuCl+ EuCl+ Eu(1)Cl(1)+(1) ref:G8 21.Jan.98 -161000. -164000. 19.5 5.1742 4.8499 3.8487 -2.9794 36.2777 6.6125 0.2557 1. EuCl2,AQ EuCl2(AQ) EuCl2(AQ) Eu(1)Cl(2) ref:G8 21.Jan.98 -193600. -204600. 35.00 9.1152 14.4740 0.0641 -3.3773 58.1447 15.1277 -0.0300 0. EuCl3- EuCl3- EuCl3- Eu(1)Cl(3)-(1) ref:G8 21.Jan.98 -226000. -246800. 44.7 13.9460 26.2721 -4.5790 -3.8650 91.9571 23.7331 0.9527 -1. EuCl4-2 EuCl4-2 EuCl4-2 Eu(1)Cl(4)-(2) ref:G8 21.Jan.98 -258500. -290600. 48.6 19.4730 39.7656 -9.8784 -4.4228 131.0045 32.4289 2.4755 -2. EuH2PO4+2 EuH2PO4+2 EuH2PO4+2 Eu(1)H(2)P(1)O(4)+(2) ref:G8A 2.Jun.98 -410500. -457600. -31.7 1.4946 -4.1236 7.3517 -2.6084 42.8673 4.7993 1.5372 2. EuNO3+2 EuNO3+2 EuNO3+2 Eu(1)N(1)O(3)+(2) ref:G8 21.Jan.98 -165000. -201800. -39.7 1.2198 -4.7951 7.6178 -2.5807 33.7330 1.2455 1.6556 2. EuF+2 EuF+2 EuF+2 Eu(1)F(1)+(2) ref:G8 21.Jan.98 -210700. -219200. -17.0 -3.0453 -15.2112 11.7137 -2.1501 18.7828 -2.8489 1.3115 2. EuF2+ EuF2+ EuF2+ Eu(1)F(2)+(1) ref:G8 21.Jan.98 -282500. -301700. -12.7 -2.7958 -14.6044 11.4813 -2.1752 14.4597 -2.5166 0.7384 1. EuF3,AQ EuF3(AQ) EuF3(AQ) Eu(1)F(3) ref:G8 21.Jan.98 -353200. -387300. -23.1 -2.5616 -14.0324 11.2555 -2.1988 -12.6911 -9.4929 -0.0300 0. EuF4- EuF4- EuF4- Eu(1)F(4)-(1) ref:G8 21.Jan.98 -423200. -477800. -51.8 -1.1887 -10.6780 9.9326 -2.3375 -31.3648 -23.7779 2.4042 -1. EuSO4+ EuSO4+ EuSO4+ Eu(1)S(1)O(4)+(1) ref:G8A 21.Jan.98 -320200. -347200. -15.3 -1.4399 -4.2627 7.4184 -2.6027 -20.8829 -14.9306 0.7790 1. GdCO3+ GdCO3+ GdCO3+ Gd(1)C(1)O(3)+(1) ref:G8A 2.Jun.98 -295500. -330220. -40.8 -0.9530 -10.1036 9.7095 -2.3612 -19.8322 -15.8269 1.1729 1. GdOH+2 GdOH+2 GdOH+2 Gd(1)O(1)H(1)+(2) ref:G8A 2.Jun.98 -204500. -212900. -2.9 2.7389 -1.0936 6.1786 -2.7337 -3.5082 -9.9196 1.1000 2. GdO+ GdO+ GdO+ Gd(1)O(1)+(1) ref:G8A 2.Jun.98 -193000. -196630. 13.1 2.8425 -0.8409 6.0801 -2.7441 -34.9963 -18.4750 0.3539 1. GdO2H,AQ GdO2H(AQ) GdO2H(AQ) Gd(1)O(2)H(1) ref:G8 21.Jan.98 -237500. -247200. 48.2 5.0117 4.4582 3.9917 -2.9632 -72.5835 -30.3099 -0.0300 0. GdO2- GdO2- GdO2- Gd(1)O(2)-(1) ref:G8A 2.Jun.98 -225000. -237730. 38.3 5.0344 4.5111 3.9769 -2.9654 -50.6235 -26.1341 1.0495 -1. GdHCO3+2 GdHCO3+2 GdHCO3+2 Gd(1)H(1)C(1)O(3)+(2) ref:G8 21.Jan.98 -301200. -326700. -9.7 0.6026 -6.3043 8.2153 -2.5183 39.1396 4.5681 1.2048 2. GdCl+2 GdCl+2 GdCl+2 Gd(1)Cl(1)+(2) ref:G8 21.Jan.98 -190400. -200600. -22.3 -0.2630 -8.4170 9.0425 -2.4309 18.1232 -3.3636 1.4006 2. GdCl2+ GdCl2+ GdCl2+ Gd(1)Cl(2)+(1) ref:G8 21.Jan.98 -221300. -239000. -5.4 2.8492 -0.8272 6.0803 -2.7447 9.5260 -3.8858 0.6305 1. GdCl3,AQ GdCl3(AQ) GdCl3(AQ) Gd(1)Cl(3) ref:G8A 2.Jun.98 -252100. -280170. 2.2 6.3836 7.8028 2.6888 -3.1015 -19.6565 -11.9138 -0.0300 0. GdCl4- GdCl4- GdCl4- Gd(1)Cl(4)-(1) ref:G8 21.Jan.98 -282900. -324300. -0.2 11.1317 19.3995 -1.8761 -3.5809 -49.0467 -27.4478 1.6310 -1. GdH2PO4+2 GdH2PO4+2 GdH2PO4+2 Gd(1)H(2)P(1)O(4)+(2) ref:G8A 2.Jun.98 -431800. -476600. -26.1 1.6048 -3.8632 7.2686 -2.6192 43.0549 5.1201 1.4574 2. GdNO3+2 GdNO3+2 GdNO3+2 Gd(1)N(1)O(3)+(2) ref:G8 21.Jan.98 -185700. -219800. -32.5 1.3205 -4.5535 7.5323 -2.5907 33.6609 1.5663 1.5475 2. GdF+2 GdF+2 GdF+2 Gd(1)F(1)+(2) ref:G8 21.Jan.98 -232200. -239300. -14.4 -2.9196 -14.9041 11.5935 -2.1628 19.3937 -2.5281 1.2776 2. GdF2+ GdF2+ GdF2+ Gd(1)F(2)+(1) ref:G8 21.Jan.98 -304100. -321800. -10.2 -2.6526 -14.2557 11.3457 -2.1896 15.9952 -1.8906 0.7096 1. GdF3,AQ GdF3(AQ) GdF3(AQ) Gd(1)F(3) ref:G8 21.Jan.98 -374900. -407400. -19.9 -2.3913 -13.6174 11.0949 -2.2160 -9.6471 -8.4349 -0.0300 0. GdF4- GdF4- GdF4- Gd(1)F(4)-(1) ref:G8 21.Jan.98 -445000. -497300. -46.4 -1.0260 -10.2805 9.7756 -2.3539 -27.4519 -22.1609 2.3239 -1. GdSO4+ GdSO4+ GdSO4+ Gd(1)S(1)O(4)+(1) ref:G8A 2.Jun.98 -331500. -376800. -12.0 -1.4776 -4.1705 7.3822 -2.6065 -20.9360 -14.7880 0.7287 1. TbCO3+ TbCO3+ TbCO3+ Tb(1)C(1)O(3)+(1) ref:G8A 2.Jun.98 -296500. -333330. -46.7 1.5196 -4.0643 7.3324 -2.6109 -20.3354 -14.8084 0.8002 1. TbOH+2 TbOH+2 TbOH+2 Tb(1)O(1)H(1)+(2) ref:G8A 2.Jun.98 -205500. -216150. -9.3 2.6348 -1.3451 6.2720 -2.7233 1.6043 -8.4529 1.1969 2. TbO+ TbO+ TbO+ Tb(1)O(1)+(1) ref:G8 21.Jan.98 -194100. -209000. 6.3 2.7263 -1.1230 6.1877 -2.7325 -29.4895 -16.8861 0.4555 1. TbO2H,AQ TbO2H(AQ) TbO2H(AQ) Tb(1)O(2)H(1) ref:G8 21.Jan.98 -238700. -251000. 40.9 4.7517 3.8228 4.2425 -2.9369 -62.8548 -26.9285 -0.0300 0. TbO2- TbO2- TbO2- Tb(1)O(2)-(1) ref:G8A 2.Jun.98 -226200. -241600. 30.5 4.8006 3.9380 4.2071 -2.9417 -40.1590 -22.8749 1.1676 -1. TbHCO3+2 TbHCO3+2 TbHCO3+2 Tb(1)H(1)C(1)O(3)+(2) ref:G8 21.Jan.98 -302100. -335300. -34.3 0.7596 -5.9232 8.0699 -2.5340 42.4558 4.5223 1.5790 2. TbCl+2 TbCl+2 TbCl+2 Tb(1)Cl(1)+(2) ref:G8 21.Jan.98 -191200. -203500. -28.1 -0.2034 -8.2736 8.9909 -2.4369 18.7845 -3.4094 1.4867 2. TbCl2+ TbCl2+ TbCl2+ Tb(1)Cl(2)+(1) ref:G8 21.Jan.98 -222200. -242400. -12.6 2.9196 -0.6498 5.9993 -2.7520 10.2630 -3.9752 0.7384 1. TbCl3,AQ TbCl3(AQ) TbCl3(AQ) Tb(1)Cl(3) ref:G8 21.Jan.98 -253000. -284300. -7.2 6.4214 7.8972 2.6479 -3.1054 -20.0913 -12.0650 -0.0300 0. TbCl4- TbCl4- TbCl4- Tb(1)Cl(4)-(1) ref:G8 21.Jan.98 -283800. -329400. -13.2 11.2397 19.6657 -1.9861 -3.5919 -47.9171 -27.6788 1.8257 -1. TbH2PO4+2 TbH2PO4+2 TbH2PO4+2 Tb(1)H(2)P(1)O(4)+(2) ref:G8A 2.Jun.98 -432600. -479900. -33.1 1.6693 -3.7077 7.2115 -2.6256 43.8497 5.0743 1.5579 2. TbNO3+2 TbNO3+2 TbNO3+2 Tb(1)N(1)O(3)+(2) ref:G8 21.Jan.98 -186700. -223800. -41.6 1.3991 -4.3601 7.4524 -2.5987 34.8389 1.5205 1.6897 2. TbF+2 TbF+2 TbF+2 Tb(1)F(1)+(2) ref:G8 21.Jan.98 -233200. -241600. -17.6 -2.8718 -14.7859 11.5438 -2.1677 19.7334 -2.5739 1.3288 2. TbF2+ TbF2+ TbF2+ Tb(1)F(2)+(1) ref:G8 21.Jan.98 -305300. -324300. -13.3 -2.6056 -14.1355 11.2872 -2.1945 16.0944 -1.9800 0.7483 1. TbF3,AQ TbF3(AQ) TbF3(AQ) Tb(1)F(3) ref:G8 21.Jan.98 -376100. -410200. -24.0 -2.3534 -13.5233 11.0536 -2.2198 -10.0820 -8.5860 -0.0300 0. TbF4- TbF4- TbF4- Tb(1)F(4)-(1) ref:G8 21.Jan.98 -446300. -500900. -53.2 -0.9496 -10.0938 9.7025 -2.3616 -27.1819 -22.3919 2.4254 -1. TbSO4+ TbSO4+ TbSO4+ Tb(1)S(1)O(4)+(1) ref:G8 21.Jan.98 -342400. -379600. -17.1 1.5192 -4.0691 7.3424 -2.6107 -20.2352 -14.8084 0.8111 1. DyCO3+ DyCO3+ DyCO3+ Dy(1)C(1)O(3)+(1) ref:G8A 2.Jun.98 -295800. -333160. -48.1 -0.9340 -10.0536 9.6821 -2.3633 -16.3311 -14.9713 1.2858 1. DyHCO3+2 DyHCO3+2 DyHCO3+2 Dy(1)H(1)C(1)O(3)+(2) ref:G8A 2.Jun.98 -301300. -329700. -18.2 0.6017 -6.3082 8.2207 -2.5181 45.9011 6.4931 1.3375 2. DyCl+2 DyCl+2 DyCl+2 Dy(1)Cl(1)+(2) ref:G8 21.Jan.98 -190400. -203200. -29.5 -0.2729 -8.4410 9.0516 -2.4299 24.6385 -1.4386 1.5067 2. DyCl2+ DyCl2+ DyCl2+ Dy(1)Cl(2)+(1) ref:G8 21.Jan.98 -221400. -242200. -14.4 2.8449 -0.8347 6.0770 -2.7444 21.6041 -0.1300 0.7686 1. DyCl3,AQ DyCl3(AQ) DyCl3(AQ) Dy(1)Cl(3) ref:G8 21.Jan.98 -252200. -284200. -9.6 6.3268 7.6646 2.7424 -3.0958 -1.3925 -5.5657 -0.0300 0. DyCl4- DyCl4- DyCl4- Dy(1)Cl(4)-(1) ref:G8 21.Jan.98 -283000. -329600. -16.4 11.1518 19.4467 -1.8909 -3.5828 -18.8614 -17.7460 1.8776 -1. DyH2PO4+2 DyH2PO4+2 DyH2PO4+2 Dy(1)H(2)P(1)O(4)+(2) ref:G8A 2.Jun.98 -431800. -479700. -34.8 1.6038 -3.8668 7.2721 -2.6190 49.8123 7.0451 1.5897 2. DyNO3+2 DyNO3+2 DyNO3+2 Dy(1)N(1)O(3)+(2) ref:G8 21.Jan.98 -185400. -223200. -43.8 1.3347 -4.5159 7.5104 -2.5922 40.8317 3.4913 1.7247 2. DyF+2 DyF+2 DyF+2 Dy(1)F(1)+(2) ref:G8 21.Jan.98 -232400. -241100. -18.4 -2.9451 -14.9683 11.6229 -2.1601 25.4842 -0.6031 1.3375 2. DyF2+ DyF2+ DyF2+ Dy(1)F(2)+(1) ref:G8 21.Jan.98 -304500. -323800. -14.1 -2.6837 -14.3302 11.3726 -2.1865 27.3446 1.8651 0.7686 1. DyF3,AQ DyF3(AQ) DyF3(AQ) Dy(1)F(3) ref:G8 21.Jan.98 -375400. -409800. -25.0 -2.4481 -13.7557 11.1483 -2.2102 8.6168 -2.0868 -0.0300 0. DyF4- DyF4- DyF4- Dy(1)F(4)-(1) ref:G8 21.Jan.98 -445600. -500800. -54.9 -1.0402 -10.3182 9.7972 -2.3523 1.7998 -12.4591 2.4692 -1. DyOH+2 DyOH+2 DyOH+2 Dy(1)O(1)H(1)+(2) ref:G8A 2.Jun.98 -204700. -215940. -10.9 2.6154 -1.3941 6.2950 -2.7213 2.8769 -8.0863 1.2206 2. DyO+ DyO+ DyO+ Dy(1)O(1)+(1) ref:G8A 2.Jun.98 -193400. -200020. 4.6 2.6935 -1.2056 6.2255 -2.7291 -28.1511 -16.4991 0.4799 1. DyO2H,AQ DyO2H(AQ) DyO2H(AQ) Dy(1)O(2)H(1) ref:G8 21.Jan.98 -238200. -251100. 39.1 4.6969 3.6855 4.3051 -2.9313 -60.3933 -26.0730 -0.0300 0. DyO2- DyO2- DyO2- Dy(1)O(2)-(1) ref:G8A 2.Jun.98 -226400. -242480. 28.6 4.7414 3.7936 4.2636 -2.9357 -37.5629 -22.0601 1.1949 -1. DySO4+ DySO4+ DySO4+ Dy(1)S(1)O(4)+(1) ref:G8 21.Jan.98 -341600. -379000. -17.9 -1.4956 -4.1268 7.3650 -2.6083 -17.6132 -13.9325 0.8222 1. HoCO3+ HoCO3+ HoCO3+ Ho(1)C(1)O(3)+(1) ref:G8A 2.Jun.98 -298600. -335640. -47.0 -0.9954 -10.2047 9.7433 -2.3570 -17.4516 -15.2972 1.2659 1. HoHCO3+2 HoHCO3+2 HoHCO3+2 Ho(1)H(1)C(1)O(3)+(2) ref:G8 21.Jan.98 -304000. -332100. -17.0 0.4557 -6.6620 8.3538 -2.5035 43.5512 5.7598 1.3115 2. HoCl+2 HoCl+2 HoCl+2 Ho(1)Cl(1)+(2) ref:G8 21.Jan.98 -193100. -205600. -28.4 -0.4168 -8.7940 9.1934 -2.4154 22.3450 -2.1720 1.4867 2. HoCl2+ HoCl2+ HoCl2+ Ho(1)Cl(2)+(1) ref:G8 21.Jan.98 -224100. -244600. -13.1 2.6851 -1.2272 6.2371 -2.7282 17.3007 -1.5607 0.7483 1. HoCl3,AQ HoCl3(AQ) HoCl3(AQ) Ho(1)Cl(3) ref:G8 21.Jan.98 -254900. -286400. -7.8 6.1565 7.2496 2.9030 -3.0786 -8.3500 -7.9841 -0.0300 0. HoCl4- HoCl4- HoCl4- Ho(1)Cl(4)-(1) ref:G8 21.Jan.98 -285700. -331700. -14.0 10.9513 18.9611 -1.7081 -3.5628 -29.7863 -21.4419 1.8460 -1. HoH2PO4+2 HoH2PO4+2 HoH2PO4+2 Ho(1)H(2)P(1)O(4)+(2) ref:G8A 2.Jun.98 -434600. -482100. -33.5 1.4594 -4.2123 7.3930 -2.6048 47.5067 6.3118 1.5684 2. HoNO3+2 HoNO3+2 HoNO3+2 Ho(1)N(1)O(3)+(2) ref:G8 21.Jan.98 -188200. -225600. -42.1 1.1895 -4.8717 7.6537 -2.5775 38.5060 2.7579 1.7013 2. HoF+2 HoF+2 HoF+2 Ho(1)F(1)+(2) ref:G8 21.Jan.98 -235200. -243800. -17.8 -3.0852 -15.3064 11.7462 -2.1461 23.2937 -1.3364 1.3288 2. HoF2+ HoF2+ HoF2+ Ho(1)F(2)+(1) ref:G8 21.Jan.98 -307400. -326500. -13.5 -2.8400 -14.7070 11.5098 -2.1709 23.1340 0.4343 0.7584 1. HoF3,AQ HoF3(AQ) HoF3(AQ) Ho(1)F(3) ref:G8 21.Jan.98 -378300. -412500. -24.2 -2.6184 -14.1706 11.3090 -2.1931 1.6591 -4.5051 -0.0300 0. HoF4- HoF4- HoF4- Ho(1)F(4)-(1) ref:G8 21.Jan.98 -448500. -503400. -53.7 -1.2375 -10.7997 9.9860 -2.3324 -9.0382 -16.1550 2.4471 -1. HoOH+2 HoOH+2 HoOH+2 Ho(1)O(1)H(1)+(2) ref:G8A 2.Jun.98 -207500. -218400. -9.7 2.6374 -1.3394 6.2715 -2.7235 1.9108 -8.3714 1.2048 2. HoO+ HoO+ HoO+ Ho(1)O(1)+(1) ref:G8A 2.Jun.98 -196200. -202440. 5.9 2.7146 -1.1548 6.2077 -2.7312 -29.1412 -16.7843 0.4615 1. HoO2H,AQ HoO2H(AQ) HoO2H(AQ) Ho(1)O(2)H(1) ref:G8 21.Jan.98 -241300. -253800. 40.5 4.7380 3.7900 4.2544 -2.9356 -62.2688 -26.7248 -0.0300 0. HoO2- HoO2- HoO2- Ho(1)O(2)-(1) ref:G8A 2.Jun.98 -229100. -244780. 30.0 4.7894 3.9112 4.2160 -2.9406 -39.5064 -22.6712 1.1748 -1. HoSO4+ HoSO4+ HoSO4+ Ho(1)S(1)O(4)+(1) ref:G8 21.Jan.98 -344200. -381500. -17.0 -1.4371 -4.2696 7.4212 -2.6024 -18.6528 -14.2584 0.8111 1. ErCO3+ ErCO3+ ErCO3+ Er(1)C(1)O(3)+(1) ref:G8A 2.Jun.98 -297200. -335570. -51.9 -1.0539 -10.3510 9.8086 -2.3510 -17.2819 -15.5009 1.3480 1. ErHCO3+2 ErHCO3+2 ErHCO3+2 Er(1)H(1)C(1)O(3)+(2) ref:G8 21.Jan.98 -302600. -332200. -22.6 0.2724 -7.1116 8.5345 -2.4849 43.0537 5.3015 1.4006 2. ErCl+2 ErCl+2 ErCl+2 Er(1)Cl(1)+(2) ref:G8 21.Jan.98 -191700. -205400. -33.2 -0.6062 -9.2588 9.3810 -2.3961 21.6825 -2.6303 1.5579 2. ErCl2+ ErCl2+ ErCl2+ Er(1)Cl(2)+(1) ref:G8 21.Jan.98 -222600. -244700. -19.0 2.4799 -1.7255 6.4270 -2.7076 15.6173 -2.4550 0.8449 1. ErCl3,AQ ErCl3(AQ) ErCl3(AQ) Er(1)Cl(3) ref:G8 21.Jan.98 -253400. -287100. -15.6 5.8915 6.6023 3.1580 -3.0518 -12.6987 -9.4955 -0.0300 0. ErCl4- ErCl4- ErCl4- Er(1)Cl(4)-(1) ref:G8 21.Jan.98 -284200. -333200. -24.7 10.7108 18.3744 -1.4789 -3.5385 -34.9400 -23.7519 2.0080 -1. ErH2PO4+2 ErH2PO4+2 ErH2PO4+2 Er(1)H(2)P(1)O(4)+(2) ref:G8A 2.Jun.98 -433100. -482200. -39.3 1.2754 -4.6600 7.5655 -2.5863 46.9907 5.8534 1.6556 2. ErNO3+2 ErNO3+2 ErNO3+2 Er(1)N(1)O(3)+(2) ref:G8 21.Jan.98 -186600. -226000. -49.7 1.0128 -5.3011 7.8182 -2.5598 38.1891 2.2996 1.8100 2. ErF+2 ErF+2 ErF+2 Er(1)F(1)+(2) ref:G8 21.Jan.98 -233700. -242900. -20.4 -3.2867 -15.8018 11.9486 -2.1257 22.3012 -1.7948 1.3642 2. ErF2+ ErF2+ ErF2+ Er(1)F(2)+(1) ref:G8 21.Jan.98 -305900. -325700. -16.1 -3.0637 -15.2566 11.7333 -2.1482 20.9464 -0.4598 0.8002 1. ErF3,AQ ErF3(AQ) ErF3(AQ) Er(1)F(3) ref:G8 21.Jan.98 -376800. -411900. -27.7 -2.8834 -14.8179 11.5640 -2.1663 -2.6893 -6.0166 -0.0300 0. ErF4- ErF4- ErF4- Er(1)F(4)-(1) ref:G8 21.Jan.98 -447100. -503500. -59.3 -1.5016 -11.4431 10.2350 -2.3058 -14.8367 -18.4650 2.5390 -1. ErOH+2 ErOH+2 ErOH+2 Er(1)O(1)H(1)+(2) ref:G8A 2.Jun.98 -206000. -218220. -14.6 2.5526 -1.5478 6.3556 -2.7149 5.8637 -7.2307 1.2776 2. ErO+ ErO+ ErO+ Er(1)O(1)+(1) ref:G8A 2.Jun.98 -194800. -202490. 0.6 2.6315 -1.3551 6.2803 -2.7229 -24.9068 -15.5621 0.5394 1. ErO2H,AQ ErO2H(AQ) ErO2H(AQ) Er(1)O(2)H(1) ref:G8 21.Jan.98 -240100. -254300. 34.8 4.5464 3.3186 4.4476 -2.9161 -54.7085 -24.0971 -0.0300 0. ErO2- ErO2- ErO2- Er(1)O(2)-(1) ref:G8A 2.Jun.98 -228800. -246130. 24.0 4.6152 3.4877 4.3792 -2.9231 -31.3910 -20.1453 1.2669 -1. ErSO4+ ErSO4+ ErSO4+ Er(1)S(1)O(4)+(1) ref:G8 21.Jan.98 -342700. -381048. -21.1 1.3743 -4.4228 7.4814 -2.5961 -18.7119 -14.4621 0.8683 1. TmCO3+ TmCO3+ TmCO3+ Tm(1)C(1)O(3)+(1) ref:G8 21.Jan.98 -297300. -312700. -51.6 -1.0611 -10.3695 9.8181 -2.3502 -17.4772 -15.5009 1.3268 1. TmHCO3+2 TmHCO3+2 TmHCO3+2 Tm(1)H(1)C(1)O(3)+(2) ref:G8 21.Jan.98 -302600. -332200. -22.4 0.2724 -7.1116 8.5345 -2.4849 43.0537 5.3015 1.4006 2. TmCl+2 TmCl+2 TmCl+2 Tm(1)Cl(1)+(2) ref:G8 21.Jan.98 -191600. -205300. -33.0 -0.6062 -9.2588 9.3810 -2.3961 21.6825 -2.6303 1.5579 2. TmCl2+ TmCl2+ TmCl2+ Tm(1)Cl(2)+(1) ref:G8 21.Jan.98 -222600. -244600. -18.7 2.4761 -1.7342 6.4282 -2.7072 15.5119 -2.4550 0.8334 1. TmCl3,AQ TmCl3(AQ) TmCl3(AQ) Tm(1)Cl(3) ref:G8 21.Jan.98 -253400. -287000. -15.3 5.8915 6.6023 3.1580 -3.0518 -12.6987 -9.4955 -0.0300 0. TmCl4- TmCl4- TmCl4- Tm(1)Cl(4)-(1) ref:G8 21.Jan.98 -284200. -333100. -24.2 10.7064 18.3610 -1.4676 -3.5379 -35.0588 -23.7519 1.9951 -1. TmH2PO4+2 TmH2PO4+2 TmH2PO4+2 Tm(1)H(2)P(1)O(4)+(2) ref:G8A 2.Jun.98 -433100. -482200. -39.1 1.2716 -4.6688 7.5680 -2.5859 46.8875 5.8534 1.6444 2. TmNO3+2 TmNO3+2 TmNO3+2 Tm(1)N(1)O(3)+(2) ref:G8 21.Jan.98 -186700. -226000. -49.3 1.0128 -5.3011 7.8182 -2.5598 38.1891 2.2996 1.8100 2. TmF+2 TmF+2 TmF+2 Tm(1)F(1)+(2) ref:G8 21.Jan.98 -233800. -243000. -20.3 -3.2867 -15.8018 11.9486 -2.1257 22.3012 -1.7948 1.3642 2. TmF2+ TmF2+ TmF2+ Tm(1)F(2)+(1) ref:G8 21.Jan.98 -306000. -325800. -16.0 -3.0673 -15.2659 11.7377 -2.1478 20.8477 -0.4598 0.7895 1. TmF3,AQ TmF3(AQ) TmF3(AQ) Tm(1)F(3) ref:G8 21.Jan.98 -376900. -412000. -27.5 -2.8834 -14.8179 11.5640 -2.1663 -2.6893 -6.0166 -0.0300 0. TmF4- TmF4- TmF4- Tm(1)F(4)-(1) ref:G8 21.Jan.98 -447200. -503600. -59.0 -1.5097 -11.4594 10.2349 -2.3052 -15.0561 -18.4650 2.5152 -1. TmOH+2 TmOH+2 TmOH+2 Tm(1)O(1)H(1)+(2) ref:G8A 2.Jun.98 -206100. -218410. -14.7 2.5389 -1.5805 6.3673 -2.7136 5.9225 -7.2104 1.2776 2. TmO+ TmO+ TmO+ Tm(1)O(1)+(1) ref:G8A 2.Jun.98 -194900. -202680. 0.5 2.6339 -1.3489 6.2767 -2.7231 -24.7834 -15.5417 0.5464 1. TmO2H,AQ TmO2H(AQ) TmO2H(AQ) Tm(1)O(2)H(1) ref:G8 21.Jan.98 -240300. -254500. 34.7 4.5464 3.3186 4.4476 -2.9161 -55.5327 -24.0360 -0.0300 0. TmO2- TmO2- TmO2- Tm(1)O(2)-(1) ref:G8A 2.Jun.98 -228700. -246120. 23.9 4.6152 3.4877 4.3792 -2.9231 -31.2152 -20.0842 1.2669 -1. TmSO4+ TmSO4+ TmSO4+ Tm(1)S(1)O(4)+(1) ref:G8 21.Jan.98 -342700. -381120. -21.2 -1.3743 -4.4228 7.4814 -2.5961 -18.7119 -14.4621 0.8683 1. YbCO3+ YbCO3+ YbCO3+ Yb(1)C(1)O(3)+(1) ref:G8A 2.Jun.98 -290500. -327410. -50.2 -1.0611 -10.3695 9.8181 -2.3502 -17.4772 -15.5009 1.3268 1. YbOH+2 YbOH+2 YbOH+2 Yb(1)O(1)H(1)+(2) ref:G8A 2.Jun.98 -199300. -210120. -13.1 2.5716 -1.5040 6.3438 -2.7167 4.6390 -7.5770 1.2528 2. YbO+ YbO+ YbO+ Yb(1)O(1)+(1) ref:G8A 2.Jun.98 -188200. -195780. 2.2 2.6656 -1.2698 6.2422 -2.7264 -26.1516 -15.9287 0.5188 1. YbO2H,AQ YbO2H(AQ) YbO2H(AQ) Yb(1)O(2)H(1) ref:G8 21.Jan.98 -233800. -246500. 36.5 4.6011 3.4560 4.3859 -2.9218 -58.9357 -24.8711 -0.0300 0. YbO2- YbO2- YbO2- Yb(1)O(2)-(1) ref:G8A 2.Jun.98 -221800. -237646. 25.8 4.6743 3.6324 4.3212 -2.9291 -33.8142 -20.8990 1.2392 -1. YbHCO3+2 YbHCO3+2 YbHCO3+2 Yb(1)H(1)C(1)O(3)+(2) ref:G8 21.Jan.98 -295792. -323900. -20.7 0.0344 -7.6923 8.7622 -2.4609 40.0319 4.3390 1.3732 2. YbCl+2 YbCl+2 YbCl+2 Yb(1)Cl(1)+(2) ref:G8 21.Jan.98 -184600. -196900. -31.5 -0.8419 -9.8331 9.6042 -2.3724 18.7222 -3.5928 1.5372 2. YbCl2+ YbCl2+ YbCl2+ Yb(1)Cl(2)+(1) ref:G8 21.Jan.98 -215400. -236000. -16.9 2.2137 -2.3759 6.6832 -2.6807 9.9034 -4.3329 0.8111 1. YbCl3,AQ YbCl3(AQ) YbCl3(AQ) Yb(1)Cl(3) ref:G8 21.Jan.98 -246100. -278100. -12.9 5.6076 5.9109 3.4260 -3.0233 -12.8306 -12.6696 -0.0300 0. YbCl4- YbCl4- YbCl4- Yb(1)Cl(4)-(1) ref:G8 21.Jan.98 -276900. -323800. -21.0 10.3734 17.5486 -1.1496 -3.5044 -49.4701 -28.6028 1.9457 -1. YbH2PO4+2 YbH2PO4+2 YbH2PO4+2 Yb(1)H(2)P(1)O(4)+(2) ref:G8A 2.Jun.98 -426300. -473900. -37.31 1.0354 -5.2480 7.8010 -2.5619 43.9143 4.8910 1.6222 2. YbNO3+2 YbNO3+2 YbNO3+2 Yb(1)N(1)O(3)+(2) ref:G8 21.Jan.98 -179800. -217600. -47.0 0.7716 -5.8922 8.0541 -2.5353 35.0774 1.3371 1.7728 2. YbF+2 YbF+2 YbF+2 Yb(1)F(1)+(2) ref:G8 21.Jan.98 -226900. -234900. -19.5 -3.5184 -16.3679 12.1716 -2.1023 19.4495 -2.7572 1.3552 2. YbF2+ YbF2+ YbF2+ Yb(1)F(2)+(1) ref:G8 21.Jan.98 -299100. -317700. -15.2 -3.3257 -15.8931 11.9766 -2.1219 15.3476 -2.3377 0.7790 1. YbF3,AQ YbF3(AQ) YbF3(AQ) Yb(1)F(3) ref:G8 21.Jan.98 -370100. -403900. -26.5 -3.1673 -15.5093 11.8317 -2.1377 -11.8214 -9.1906 -0.0300 0. YbF4- YbF4- YbF4- Yb(1)F(4)-(1) ref:G8 21.Jan.98 -440400. -495300. -57.3 -1.8339 -12.2511 10.5461 -2.2724 -29.2268 -23.3159 2.4920 -1. YbSO4+ YbSO4+ YbSO4+ Yb(1)S(1)O(4)+(1) ref:G8A 2.Jun.98 -335800. -372900. -20.1 -1.2745 -4.6665 7.5772 -2.5860 -20.0516 -14.8899 0.8565 1. LuCO3+ LuCO3+ LuCO3+ Lu(1)C(1)O(3)+(1) ref:G8A 2.Jun.98 -296900. -335420. -57.7 -1.1546 -10.5926 9.8949 -2.3410 -15.3205 -15.0324 1.4146 1. LuOH+2 LuOH+2 LuOH+2 Lu(1)O(1)H(1)+(2) ref:G8A 2.Jun.98 -205700. -218340. -21.3 2.4374 -1.8325 6.4754 -2.7031 11.3407 -5.6622 1.3823 2. LuO+ LuO+ LuO+ Lu(1)O(1)+(1) ref:G8A 2.Jun.98 -195200. -203450. -6.6 2.5066 -1.6582 6.3957 -2.7104 -19.0294 -13.8917 0.6557 1. LuO2H,AQ LuO2H(AQ) LuO2H(AQ) Lu(1)O(2)H(1) ref:G8 21.Jan.98 -240200. -255100. 27.1 4.2864 2.6831 4.6987 -2.8898 -44.3938 -20.5120 -0.0300 0. LuO2- LuO2- LuO2- Lu(1)O(2)-(1) ref:G8A 2.Jun.98 -229200. -247400. 15.8 4.3695 2.8897 4.6099 -2.8984 -20.2927 -16.6824 1.3901 -1. LuHCO3+2 LuHCO3+2 LuHCO3+2 Lu(1)H(1)C(1)O(3)+(2) ref:G8 21.Jan.98 -302300. -332400. -29.5 0.0033 -7.7669 8.7884 -2.4578 47.0638 6.3556 1.5067 2. LuCl+2 LuCl+2 LuCl+2 Lu(1)Cl(1)+(2) ref:G8 21.Jan.98 -190700. -204600. -38.9 -0.8820 -9.9277 9.6353 -2.3685 25.5113 -1.5761 1.6444 2. LuCl2+ LuCl2+ LuCl2+ Lu(1)Cl(2)+(1) ref:G8 21.Jan.98 -221300. -244000. -26.2 2.1736 -2.4767 6.7285 -2.6765 22.4451 -0.3982 0.9437 1. LuCl3,AQ LuCl3(AQ) LuCl3(AQ) Lu(1)Cl(3) ref:G8 21.Jan.98 -251900. -286846. -25.1 5.5129 5.6785 3.5203 -3.0136 -2.6969 -6.0192 -0.0300 0. LuCl4- LuCl4- LuCl4- Lu(1)Cl(4)-(1) ref:G8 21.Jan.98 -282500. -333800. -37.7 10.3535 17.5009 -1.1323 -3.5024 -17.8947 -18.4390 2.1990 -1. LuH2PO4+2 LuH2PO4+2 LuH2PO4+2 Lu(1)H(1)P(1)O(4)+(2) ref:G8A 2.Jun.98 -432800. -482400. -46.3 1.0060 -5.3207 7.8310 -2.5589 50.9918 6.9076 1.7607 2. LuNO3+2 LuNO3+2 LuNO3+2 Lu(1)N(1)O(3)+(2) ref:G8 21.Jan.98 -186700. -227300. -58.7 0.7523 -5.9353 8.0622 -2.5335 42.4310 3.3538 1.9413 2. LuF+2 LuF+2 LuF+2 Lu(1)F(1)+(2) ref:G8 21.Jan.98 -233300. -241900. -23.6 -3.5730 -16.4994 12.2192 -2.0968 25.8414 -0.7406 1.4192 2. LuF2+ LuF2+ LuF2+ Lu(1)F(2)+(1) ref:G8 21.Jan.98 -305600. -324800. -19.2 -3.3883 -16.0473 12.0392 -2.1155 27.2751 1.5969 0.8449 1. LuF3,AQ LuF3(AQ) LuF3(AQ) Lu(1)F(3) ref:G8 21.Jan.98 -376563. -411300. -31.8 -3.2619 -15.7420 11.9264 -2.1281 7.3122 -2.5402 -0.0300 0. LuF4- LuF4- LuF4- Lu(1)F(4)-(1) ref:G8 21.Jan.98 -446900. -503800. -66.1 -1.8892 -12.3870 10.6014 -2.2668 1.3820 -13.1521 2.6403 -1. LuSO4+ LuSO4+ LuSO4+ Lu(1)S(1)O(4)+(1) ref:G8 21.Jan.98 -342200. -380630. -26.6 -1.2811 -4.6503 7.5708 -2.5867 -16.5465 -13.9936 0.9570 1. Li(Lac),AQ LiCH3CH2OCO2 Li(Lac),AQ Li(1)C(3)H(5)O(3) ref:G7A 30.Aug.93 -192736. -232028. 30.798 10.5433 17.9646 -1.3160 -3.5216 78.9753 22.3678 -0.0300 0. Mg(Lac)+ MgCH3CH2OCO2+ Mg(Lac)+ Mg(1)C(3)H(5)O(3)+(1) ref:G7 30.Aug.93 -232904. -274593. 8.000 7.5465 10.6466 1.5614 -3.2190 84.0159 22.6398 0.4322 1. Mg(Lac)2,AQ Mg(CH3CH2OCO2)2 Mg(Lac)2,AQ Mg(1)C(6)H(10)O(6) ref:G7 30.Aug.93 -356826. -440700. 37.734 16.9548 33.6148 -7.4563 -4.1685 174.7884 55.6701 -0.0300 0. Ca(Lac)+ CaCH3CH2OCO2+ Ca(Lac)+ Ca(1)C(3)H(5)O(3)+(1) ref:G7 16.Aug.93 -256587. -294436. 23.00 8.0009 11.7524 1.1355 -3.2647 79.0115 21.6361 0.2025 1. Ca(Lac)2,AQ Ca(CH3CH2OCO2)2 Ca(Lac)2,AQ Ca(1)C(6)H(10)O(6) ref:G7 16.Aug.93 -380563. -459217. 57.364 17.5477 35.0629 -8.0266 -4.2284 169.1540 53.7117 -0.0300 0. Sr(Lac)+ SrCH3CH2OCO2+ Sr(Lac)+ Sr(1)C(3)H(5)O(3)+(1) ref:G7 30.Aug.93 -258627. -295697. 29.000 8.0696 11.9219 1.0649 -3.2718 74.8585 20.4811 0.1124 1. Sr(Lac)2,AQ Sr(CH3CH2OCO2)2 Sr(Lac)2,AQ Sr(1)C(6)H(10)O(6) ref:G7 30.Aug.93 -382098. -459421. 65.215 17.6581 35.3352 -8.1390 -4.2397 162.6705 51.4582 -0.0300 0. Ba(Lac)+ BaCH3CH2OCO2+ Ba(Lac)+ Ba(1)C(3)H(5)O(3)+(1) ref:G7 30.Aug.93 -257433. -291416. 41.000 8.7414 13.5626 0.4195 -3.3396 70.2142 19.4498 -0.0697 1. Ba(Lac)2,AQ Ba(CH3CH2OCO2)2 Ba(Lac)2,AQ Ba(1)C(6)H(10)O(6) ref:G7 30.Aug.93 -380522. -453654. 80.919 18.4752 37.3316 -8.9265 -4.3222 156.8818 49.4461 -0.0300 0. Mn(Lac)+ MnCH3CH2OCO2+ Mn(Lac)+ Mn(1)C(3)H(5)O(3)+(1) ref:G7 30.Aug.93 -178981. -217756. 17.615 8.1746 12.1772 0.9667 -3.2823 84.2783 23.2081 0.2832 1. Mn(Lac)2,AQ Mn(CH3CH2OCO2)2 Mn(Lac)2,AQ Mn(1)C(6)H(10)O(6) ref:G7 30.Aug.93 -302971. -383047. 50.317 17.7108 35.4655 -8.1945 -4.2450 177.9788 56.7789 -0.0300 0. Co(Lac)+ CoCH3CH2OCO2+ Co(Lac)+ Co(1)C(3)H(5)O(3)+(1) ref:G7 30.Aug.93 -137385. -179856. 4.799 7.1281 9.6212 1.9722 -3.1766 81.2111 21.5123 0.4799 1. Co(Lac)2,AQ Co(CH3CH2OCO2)2 Co(Lac)2,AQ Co(1)C(6)H(10)O(6) ref:G7 30.Aug.93 -261457. -346408. 33.545 16.4707 32.4370 -7.0030 -4.1198 168.4594 53.4702 -0.0300 0. Ni(Lac)+ NiCH3CH2OCO2+ Ni(Lac)+ Ni(1)C(3)H(5)O(3)+(1) ref:G7B 2.Jun.98 -135599. -179621. -0.382 6.4541 7.9800 2.6079 -3.1088 76.8142 19.7248 0.5608 1. Ni(Lac)2,AQ Ni(CH3CH2OCO2)2 Ni(Lac)2,AQ Ni(1)C(6)H(10)O(6) ref:G7 30.Aug.93 -259957. -346896. 26.765 15.6892 30.5284 -6.2512 -4.0409 158.4254 49.9827 -0.0300 0. Cu(Lac)+ CuCH3CH2OCO2+ Cu(Lac)+ Cu(1)C(3)H(5)O(3)+(1) ref:G7 16.Aug.93 -110347. -151481. 9.980 7.0703 9.4856 2.0147 -3.1710 83.2379 22.4748 0.3993 1. Cu(Lac)2,AQ Cu(CH3CH2OCO2)2 Cu(Lac)2,AQ Cu(1)C(6)H(10)O(6) ref:G7 16.Aug.93 -235047. -318184. 40.325 16.4367 32.3514 -6.9634 -4.1163 173.8623 55.3481 -0.0300 0. Zn(Lac)+ ZnCH3CH2OCO2+ Zn(Lac)+ Zn(1)C(3)H(5)O(3)+(1) ref:G7 30.Aug.93 -160731. -200064. 18.000 7.0755 9.4969 2.0126 -3.1715 81.3400 22.1998 0.2792 1. Zn(Lac)2,AQ Zn(CH3CH2OCO2)2 Zn(Lac)2,AQ Zn(1)C(6)H(10)O(6) ref:G7 30.Aug.93 -285376. -364728. 55.000 16.4877 32.4799 -7.0229 -4.1216 172.3186 54.8116 -0.0300 0. Cd(Lac)+ CdCH3CH2OCO2+ Cd(Lac)+ Cd(1)C(3)H(5)O(3)+(1) ref:G7 30.Aug.93 -143409. -183519. 17.888 8.4019 12.7361 0.7390 -3.3054 85.0322 23.4831 0.2792 1. Cd(Lac)2,AQ Cd(CH3CH2OCO2)2 Cd(Lac)2,AQ Cd(1)C(6)H(10)O(6) ref:G7 30.Aug.93 -267699. -349085. 50.673 17.9656 36.0834 -8.4279 -4.2706 179.5224 57.3155 -0.0300 0. La(Lac)+2 LaCH3CH2OCO2+2 La(Lac)+2 La(1)C(3)H(5)O(3)+(2) ref:G7A 30.Aug.93 -291087. -337701. -18.338 5.2529 5.0431 3.7711 -2.9874 76.8931 17.2652 1.3375 2. Lu(Lac)+2 LuCH3CH2OCO2+2 Lu(Lac)+2 Lu(1)C(3)H(5)O(3)+(2) ref:G7 30.Aug.93 -287182. -338081. -34.080 4.3587 2.8618 4.6243 -2.8972 85.9749 19.6485 1.5790 2. Na(Lac),AQ NaCH3CH2OCO2 Na(Lac),AQ Na(1)C(3)H(5)O(3) ref:G7 16.Aug.93 -185189. -221669. 45.533 10.5067 17.8733 -1.2760 -3.5178 72.1974 20.0121 -0.0300 0. Na(Lac)2- Na(CH3CH2OCO2)2- Na(Lac)2- Na(1)C(6)H(10)O(6)-(1) ref:G7 16.Aug.93 -307610. -388006. 69.462 20.6323 42.5939 -10.9852 -4.5397 164.3333 50.0919 0.5771 -1. K(Lac),AQ KCH3CH2OCO2 K(Lac),AQ K(1)C(3)H(5)O(3) ref:G7 30.Aug.93 -190081. -223541. 58.868 12.0572 21.6610 -2.7676 -3.6744 62.8615 16.7671 -0.0300 0. K(Lac)2- K(CH3CH2OCO2)2- K(Lac)2- K(1)C(6)H(10)O(6)-(1) ref:G7 30.Aug.93 -312475. -388842. 86.182 22.2742 46.6039 -12.5625 -4.7055 143.7822 43.7607 0.3236 -1. Pb(Lac)+ PbCH3CH2OCO2+ Pb(Lac)+ Pb(1)C(3)H(5)O(3)+(1) ref:G7 16.Aug.93 -131350. -163610. 47.338 8.2516 12.3686 0.8843 -3.2902 68.8031 19.2665 -0.1656 1. Pb(Lac)2,AQ Pb(CH3CH2OCO2)2 Pb(Lac)2,AQ Pb(1)C(6)H(10)O(6) ref:G7 16.Aug.93 -256295. -327120. 89.213 17.9656 36.0834 -8.4279 -4.2706 155.8527 49.0884 -0.0300 0. Fe(Lac)+ FeCH3CH2OCO2+ Fe(Lac)+ Fe(1)C(3)H(5)O(3)+(1) ref:G7B 2.Jun.98 -147289. -189013. 6.708 7.4532 10.4168 1.6567 -3.2095 80.5362 21.3748 0.4496 1. Fe(Lac)2,AQ Fe(CH3CH2OCO2)2 Fe(Lac)2,AQ Fe(1)C(6)H(10)O(6) ref:G7B 2.Jun.98 -272042. -356112. 36.043 16.8444 33.3487 -7.3593 -4.1575 167.6874 53.2020 -0.0300 0. Eu(Lac)+ Eu(CH3CH2OCO2)+ Eu(Lac)+ Eu(1)C(3)H(5)O(3)+(1) ref:G7 30.Aug.93 -252899. -288803. 38.339 10.3407 17.4658 -1.1113 -3.5009 94.7163 27.8372 -0.0294 1. Eu(Lac)2,AQ Eu(CH3CH2OCO2)2 Eu(Lac)2,AQ Eu(1)C(6)H(10)O(6) ref:G7 30.Aug.93 -376425. -451723. 77.437 20.2419 41.6449 -10.6207 -4.5005 203.9641 65.8108 -0.0300 0. Li(Glyc),AQ LiCH3OCO2 Li(Glyc),AQ Li(1)C(2)H(3)O(3) ref:G7 30.Aug.93 -190953. -221668. 27.000 8.2991 12.4812 0.8472 -3.2949 57.0031 14.7309 -0.0300 0. Mg(Glyc)+ MgCH3OCO2+ Mg(Glyc)+ Mg(1)C(2)H(3)O(3)+(1) ref:G7 30.Aug.93 -231489. -266450. -2.000 5.3533 5.2917 3.6660 -2.9977 63.4339 15.0028 0.5831 1. Mg(Glyc)2,AQ Mg(CH3OCO2)2 Mg(Glyc)2,AQ Mg(1)C(4)H(6)O(6) ref:G7 30.Aug.93 -353983. -424040. 18.948 12.2102 22.0339 -2.9133 -3.6898 122.3206 37.4335 -0.0300 0. Ca(Glyc)+ CaCH3OCO2+ Ca(Glyc)+ Ca(1)C(2)H(3)O(3)+(1) ref:G7 16.Aug.93 -255541. -285318. 17.505 5.7854 6.3436 3.2594 -3.0411 57.8209 13.9991 0.2873 1. Ca(Glyc)2,AQ Ca(CH3OCO2)2 Ca(Glyc)2,AQ Ca(1)C(4)H(6)O(6) ref:G7 16.Aug.93 -378403. -441481. 44.473 12.8031 23.4820 -3.4840 -3.7496 116.6861 35.4751 -0.0300 0. Sr(Glyc)+ SrCH3OCO2+ Sr(Glyc)+ Sr(1)C(2)H(3)O(3)+(1) ref:G7 30.Aug.93 -257717. -286078. 25.645 5.8421 6.4821 3.2052 -3.0469 53.3420 12.8441 0.1618 1. Sr(Glyc)2,AQ Sr(CH3OCO2)2 Sr(Glyc)2,AQ Sr(1)C(4)H(6)O(6) ref:G7 30.Aug.93 -380197. -441109. 55.125 12.9135 23.7481 -3.5809 -3.7606 110.2025 33.2217 -0.0300 0. Ba(Glyc)+ BaCH3OCO2+ Ba(Glyc)+ Ba(1)C(2)H(3)O(3)+(1) ref:G7 30.Aug.93 -256564. -282924. 34.000 6.5329 8.1729 2.5314 -3.1168 49.2137 11.8129 0.0358 1. Ba(Glyc)2,AQ Ba(CH3OCO2)2 Ba(Glyc)2,AQ Ba(1)C(4)H(6)O(6) ref:G7 30.Aug.93 -378689. -436833. 66.059 13.7306 25.7444 -4.3677 -3.8432 104.4137 31.2096 -0.0300 0. Mn(Glyc)+ MnCH3OCO2+ Mn(Glyc)+ Mn(1)C(2)H(3)O(3)+(1) ref:G7 30.Aug.93 -177828. -208594. 11.915 5.9609 6.7761 3.0811 -3.0590 63.1381 15.5712 0.3735 1. Mn(Glyc)2,AQ Mn(CH3OCO2)2 Mn(Glyc)2,AQ Mn(1)C(4)H(6)O(6) ref:G7 30.Aug.93 -300155. -364736. 37.157 12.9661 23.8786 -3.6359 -3.7660 125.5108 38.5424 -0.0300 0. Co(Glyc)+ CoCH3OCO2+ Co(Glyc)+ Co(1)C(2)H(3)O(3)+(1) ref:G7 30.Aug.93 -136871. -171331. -0.901 4.9137 4.2158 4.0944 -2.9532 60.0521 13.8754 0.5681 1. Co(Glyc)2,AQ Co(CH3OCO2)2 Co(Glyc)2,AQ Co(1)C(4)H(6)O(6) ref:G7 30.Aug.93 -260101. -329556. 20.386 11.7260 20.8501 -2.4444 -3.6408 115.9914 35.2337 -0.0300 0. Ni(Glyc)+ NiCH3OCO2+ Ni(Glyc)+ Ni(1)C(2)H(3)O(3)+(1) ref:G7 30.Aug.93 -135153. -171125. -6.082 4.2391 2.5699 4.7380 -2.8851 55.6378 12.0879 0.6472 1. Ni(Glyc)2,AQ Ni(CH3OCO2)2 Ni(Glyc)2,AQ Ni(1)C(4)H(6)O(6) ref:G7 30.Aug.93 -258711. -330154. 13.605 10.9446 18.9412 -1.6924 -3.5619 105.9573 31.7462 -0.0300 0. Cu(Glyc)+ CuCH3OCO2+ Cu(Glyc)+ Cu(1)C(2)H(3)O(3)+(1) ref:G7 16.Aug.93 -109438. -142561. 4.280 4.8555 4.0750 4.1470 -2.9474 62.0660 14.8378 0.4862 1. Cu(Glyc)2,AQ Cu(CH3OCO2)2 Cu(Glyc)2,AQ Cu(1)C(4)H(6)O(6) ref:G7 16.Aug.93 -233022. -300664. 27.166 11.6921 20.7705 -2.4205 -3.6376 121.3943 37.1116 -0.0300 0. Zn(Glyc)+ ZnCH3OCO2+ Zn(Glyc)+ Zn(1)C(2)H(3)O(3)+(1) ref:G7B 2.Jun.98 -159617. -194586. 0.190 4.9216 4.2387 4.0776 -2.9541 61.8303 14.5628 0.5464 1. Zn(Glyc)2,AQ Zn(CH3OCO2)2 Zn(Glyc)2,AQ Zn(1)C(4)H(6)O(6) ref:G7 30.Aug.93 -283311. -353139. 21.813 11.7430 20.8930 -2.4643 -3.6426 119.8505 36.5751 -0.0300 0. Cd(Glyc)+ CdCH3OCO2+ Cd(Glyc)+ Cd(1)C(2)H(3)O(3)+(1) ref:G7 30.Aug.93 -142281. -174381. 12.188 6.1880 7.3293 2.8656 -3.0819 63.8836 15.8461 0.3686 1. Cd(Glyc)2,AQ Cd(CH3OCO2)2 Cd(Glyc)2,AQ Cd(1)C(4)H(6)O(6) ref:G7 30.Aug.93 -265388. -331279. 37.514 13.2210 24.5024 -3.8851 -3.7918 127.0546 39.0789 -0.0300 0. Eu(Glyc)+ EuCH3OCO2+ Eu(Glyc)+ Eu(1)C(2)H(3)O(3)+(1) ref:G7 30.Aug.93 -252044. -279938. 32.639 8.1255 12.0562 1.0166 -3.2773 73.5346 20.2002 0.0564 1. Eu(Glyc)2,AQ Eu(CH3OCO2)2 Eu(Glyc)2,AQ Eu(1)C(4)H(6)O(6) ref:G7 30.Aug.93 -374046. -433849. 64.278 15.4973 30.0577 -6.0619 -4.0215 151.4961 47.5743 -0.0300 0. Na(Glyc),AQ Na(CH3OCO2) Na(Glyc),AQ Na(1)C(2)H(3)O(3) ref:G7 16.Aug.93 -183829. -212299. 39.833 8.2625 12.3962 0.8714 -3.2914 50.2253 12.3751 -0.0300 0. Na(Glyc)2- Na(CH3OCO2)2- Na(Glyc)2- Na(1)C(4)H(6)O(6)-(1) ref:G7 16.Aug.93 -304876. -369684. 56.615 15.9533 31.1718 -6.5007 -4.0675 113.6563 31.8554 0.7716 -1. K(Glyc),AQ KCH3OCO2 K(Glyc),AQ K(1)C(2)H(3)O(3) ref:G7 30.Aug.93 -188721. -214171. 53.168 9.8131 16.1774 -0.6044 -3.4477 40.8892 9.1302 -0.0300 0. K(Glyc)2- K(CH3OCO2)2- K(Glyc)2- K(1)C(4)H(6)O(6)-(1) ref:G7 30.Aug.93 -309741. -370519. 73.335 17.5955 35.1810 -8.0761 -4.2333 93.1092 25.5242 0.5185 -1. Pb(Glyc)+ PbCH3OCO2+ Pb(Glyc)+ Pb(1)C(2)H(3)O(3)+(1) ref:G7 16.Aug.93 -130018. -154267. 41.638 8.2809 12.4416 0.8529 -3.2932 47.6306 11.6296 -0.0788 1. Pb(Glyc)2,AQ Pb(CH3OCO2)2 Pb(Glyc)2,AQ Pb(1)C(4)H(6)O(6) ref:G7 16.Aug.93 -253616. -308946. 76.1054 17.9656 36.0834 -8.4279 -4.2706 103.3846 30.8519 -0.0300 0. Fe(Glyc)+ FeCH3OCO2+ Fe(Glyc)+ Fe(1)C(2)H(3)O(3)+(1) ref:G7B 2.Jun.98 -146010. -179712. 1.008 7.4836 10.4932 1.6217 -3.2127 59.3916 13.7379 0.5394 1. Fe(Glyc)2,AQ Fe(CH3OCO2)2 Fe(Glyc)2,AQ Fe(1)C(4)H(6)O(6) ref:G7B 2.Jun.98 -269459. -338010. 22.883 16.8444 33.3487 -7.3593 -4.1575 115.2196 34.9654 -0.0300 0. Mg(For)+ MgCHO2+ Mg(For)+ Mg(1)C(1)H(1)O(2)+(1) ref:G7 26.Aug.93 -194318. -215678. -13.582 3.5392 0.8593 5.4140 -2.8144 34.0484 4.2279 0.7584 1. Mg(For)2,AQ Mg(CHO2)2 Mg(For)2,AQ Mg(1)C(2)H(2)O(4) ref:G7B 2.Jun.98 -279367. -321275. -0.709 8.2496 12.3613 0.8923 -3.2899 48.2938 11.7038 -0.0300 0. Ca(For)+ CaCHO2+ Ca(For)+ Ca(1)C(1)H(1)O(2)+(1) ref:G7 16.Aug.93 -217933. -231998. 13.005 3.9346 1.8264 5.0305 -2.8544 27.4342 3.2242 0.3539 1. Ca(For)2,AQ Ca(CHO2)2 Ca(For)2,AQ Ca(1)C(2)H(2)O(4) ref:G7 16.Aug.93 -302982. -335050. 34.084 8.8425 13.8094 0.3220 -3.3498 42.6594 9.7454 -0.0300 0. Sr(For)+ SrCHO2+ Sr(For)+ Sr(1)C(1)H(1)O(2)+(1) ref:G7 26.Aug.93 -220518. -233167. 21.145 3.9918 1.9636 4.9821 -2.8601 22.9691 2.0692 0.2299 1. Sr(For)2,AQ Sr(CHO2)2 Sr(For)2,AQ Sr(1)C(2)H(2)O(4) ref:G7 26.Aug.93 -305513. -335415. 44.736 8.9529 14.0817 0.2091 -3.3610 36.1759 7.4919 -0.0300 0. Ba(For)+ BaCHO2+ Ba(For)+ Ba(1)C(1)H(1)O(2)+(1) ref:G7 26.Aug.93 -219775. -228918. 34.547 4.6569 3.5906 4.3358 -2.9273 18.1411 1.0380 0.0279 1. Ba(For)2,AQ Ba(CHO2)2 Ba(For)2,AQ Ba(1)C(2)H(2)O(4) ref:G7 26.Aug.93 -304769. -329933. 62.275 9.7700 16.0719 -0.5623 -3.4433 30.3870 5.4799 -0.0300 0. Cu(For)+ CuCHO2+ Cu(For)+ Cu(1)C(1)H(1)O(2)+(1) ref:G7B 2.Jun.98 -70888. -88344. -0.220 3.0050 -0.4430 5.9211 -2.7606 31.6869 4.0629 0.5536 1. Cu(For)2,AQ Cu(CHO2)2 Cu(For)2,AQ Cu(1)C(2)H(2)O(4) ref:G7 16.Aug.93 -156551. -193183. 16.777 7.7315 11.0979 1.3851 -3.2377 47.3676 11.3819 -0.0300 0. Cd(For)+ CdCHO2+ Cd(For)+ Cd(1)C(1)H(1)O(2)+(1) ref:G7 26.Aug.93 -104932. -121320. 7.688 4.3381 2.8097 4.6479 -2.8951 33.5224 5.0712 0.4379 1. Cd(For)2,AQ Cd(CHO2)2 Cd(For)2,AQ Cd(1)C(2)H(2)O(4) ref:G7 26.Aug.93 -191523. -226403. 27.125 9.2604 14.8299 -0.0792 -3.3920 53.0278 13.3492 -0.0300 0. Na(For),AQ NaCHO2 Na(For),AQ Na(1)C(1)H(1)O(2) ref:G7 16.Aug.93 -146521. -159279. 35.333 6.3891 7.8196 2.6757 -3.1022 19.2249 1.6002 -0.0300 0. Na(For)2- Na(CH02)2- Na(For)2- Na(1)C(2)H(2)O(4)-(1) ref:G7 16.Aug.93 -230001. -263725. 45.473 12.0449 21.6308 -2.7566 -3.6731 41.0498 6.1257 0.9257 -1. K(For),AQ KCHO2 K(For),AQ K(1)C(1)H(1)O(2) ref:G7 26.Aug.93 -151413. -161151. 48.668 7.9397 11.6070 1.1839 -3.2587 9.8889 -1.6447 -0.0300 0. K(For)2- K(CHO2)2- K(For)2- K(1)C(2)H(2)O(4)-(1) ref:G7 26.Aug.93 -234866. -264561. 63.193 13.6868 25.6408 -4.3345 -3.8389 20.4973 -0.2055 0.6721 -1. La(For)+2 LaCHO2+2 La(For)+2 La(1)C(1)H(1)O(2)+(2) ref:G7 26.Aug.93 -251450. -274343. -28.538 1.1858 -4.8808 7.6567 -2.5771 25.2949 -1.1466 1.4867 2. La(For)2+ La(CHO2)2+ La(For)2+ La(1)C(2)H(2)O(4)+(1) ref:G7 26.Aug.93 -337849. -378757. -7.498 5.5879 5.8627 3.4454 -3.0213 25.8186 1.6684 0.6644 1. Eu(For)+ EuCHO2+ Eu(For)+ Eu(1)C(1)H(1)O(2)+(1) ref:G7 26.Aug.93 -214872. -227054. 28.139 6.2755 7.5431 2.7814 -3.0907 43.1702 9.4253 0.1254 1. Eu(For)2,AQ Eu(CHO2)2 Eu(For)2,AQ Eu(1)C(2)H(2)O(4) ref:G7 26.Aug.93 -300521. -329314. 53.889 11.5367 20.3852 -2.2565 -3.6216 77.4695 21.8445 -0.0300 0. U(For)+2 UCHO2+2 U(For)+2 U(1)C(1)H(1)O(2)+(2) ref:G7 26.Aug.93 -201409. -221316. -20.170 1.1596 -4.9432 7.6782 -2.5745 24.5615 -1.0091 1.3642 2. U(For)2+ U(CHO2)2+ U(For)2+ U(1)C(2)H(2)O(4)+(1) ref:G7B 2.Jun.98 -288791. -325914. 3.911 5.5468 5.7644 3.4796 -3.0172 25.0070 1.9367 0.4925 1. Eu(For)+2 EuCHO2+2 Eu(For)+2 Eu(1)C(1)H(1)O(2)+(2) ref:G7B 26.Aug.93 -224968. -249814. -29.956 0.7809 -5.8667 8.0384 -2.5364 26.2700 -0.8716 1.5067 2. Eu(For)2+ Eu(CHO2)2+ Eu(For)2+ Eu(1)C(2)H(2)O(4)+(1) ref:G7B 2.Jun.98 -311559. -354626. -9.431 5.1383 4.7630 3.8812 -2.9758 27.6085 2.2050 0.6911 1. Gd(For)+2 GdCHO2+2 Gd(For)+2 Gd(1)C(1)H(1)O(2)+(2) ref:G7 16.Aug.93 -246091. -268634. -24.567 0.8917 -5.5954 7.9307 -2.5476 26.4744 -0.5508 1.4287 2. Gd(For)2+ Gd(CHO2)2+ Gd(For)2+ Gd(1)C(2)H(2)O(4)+(1) ref:G7 16.Aug.93 -332531. -372659. -2.084 5.2546 5.0511 3.7601 -2.9877 28.4144 2.8309 0.5831 1. Yb(For)+2 YbCHO2+2 Yb(For)+2 Yb(1)C(1)H(1)O(2)+(2) ref:G7 26.Aug.93 -240545. -265749. -35.487 0.3247 -6.9803 8.4752 -2.4903 27.3976 -0.7799 1.6005 2. Yb(For)2+ Yb(CHO2)2+ Yb(For)2+ Yb(1)C(2)H(2)O(4)+(1) ref:G7 26.Aug.93 -327027. -370998. -16.973 4.6352 3.5352 4.3629 -2.9250 29.2285 2.3838 0.8111 1. Pb(For)+ PbCHO2+ Pb(For)+ Pb(1)C(1)H(1)O(2)+(1) ref:G7 16.Aug.93 -92150. -100688. 37.138 4.1867 2.4389 4.7962 -2.8797 17.2647 0.8546 -0.0100 1. Pb(For)2,AQ Pb(CHO2)2 Pb(For)2,AQ Pb(1)C(2)H(2)O(4) ref:G7 16.Aug.93 -177718. -202038. 65.665 9.2604 14.8299 -0.0792 -3.3920 29.3579 5.1222 -0.0300 0. Mn(For)+ MnCHO2+ Mn(For)+ Mn(1)C(1)H(1)O(2)+(1) ref:G7 26.Aug.93 -140681. -155735. 7.415 4.1094 2.2545 4.8590 -2.8721 32.7312 4.7962 0.4379 1. Mn(For)2,AQ Mn(CHO2)2 Mn(For)2,AQ Mn(1)C(2)H(2)O(4) ref:G7 26.Aug.93 -226030. -259601. 26.769 9.0055 14.2060 0.1701 -3.3662 51.4842 12.8126 -0.0300 0. Co(For)+ CoCHO2+ Co(For)+ Co(1)C(1)H(1)O(2)+(1) ref:G7 26.Aug.93 -99399. -118148. -5.401 3.0614 -0.3037 5.8638 -2.7663 29.6264 3.1004 0.6305 1. Co(For)2,AQ Co(CHO2)2 Co(For)2,AQ Co(1)C(2)H(2)O(4) ref:G7 26.Aug.93 -184926. -223371. 9.997 7.7655 11.1773 1.3615 -3.2410 41.9649 9.5039 -0.0300 0. Ni(For)+ NiCHO2+ Ni(For)+ Ni(1)C(1)H(1)O(2)+(1) ref:G7 26.Aug.93 -97313. -117573. -10.582 2.3868 -1.9558 6.5236 -2.6980 25.2125 1.3130 0.7096 1. Ni(For)2,AQ Ni(CHO2)2 Ni(For)2,AQ Ni(1)C(2)H(2)O(4) ref:G7 2.Jun.98 -182853. -223391. 3.217 6.9840 9.2687 2.1133 -3.1621 31.9308 6.0164 -0.0300 0. Zn(For)+ ZnCHO2+ Zn(For)+ Zn(1)C(1)H(1)O(2)+(1) ref:G7 26.Aug.93 -121477. -140698. -4.310 3.0712 -0.2795 5.8532 -2.7673 31.4547 3.7879 0.6143 1. Zn(For)2,AQ Zn(CHO2)2 Zn(For)2,AQ Zn(1)C(2)H(2)O(4) ref:G7 26.Aug.93 -206908. -245726. 11.424 7.7824 11.2204 1.3417 -3.2428 45.8240 10.8453 -0.0300 0. Fe(For)+ FeCHO2+ Fe(For)+ Fe(1)C(1)H(1)O(2)+(1) ref:G7 16.Aug.93 -108225. -125651. -3.492 3.3887 0.4923 5.5575 -2.7993 29.0080 2.9629 0.6063 1. Fe(For)2,AQ Fe(CHO2)2 Fe(For)2,AQ Fe(1)C(2)H(2)O(4) ref:G7 16.Aug.93 -193710. -230658. 12.495 8.1392 12.0952 0.9892 -3.2789 41.1929 9.2357 -0.0300 0. Mg(Prop)+ MgCH3CH2CO2+ Mg(Prop)+ Mg(1)C(3)H(5)O(2)+(1) ref:G7 15.Sep.93 -196257. -235660. -8.782 7.4530 10.4173 1.6547 -3.2096 90.8863 24.2277 0.6821 1. Mg(Prop)2,AQ Mg(CH3CH2CO2)2 Mg(Prop)2,AQ Mg(1)C(6)H(10)O(4) ref:G7 15.Sep.93 -283437. -360889. 10.373 16.5787 32.6970 -7.0965 -4.1306 185.6977 59.4618 -0.0300 0. Ca(Prop)+ CaCH3CH2CO2+ Ca(Prop)+ Ca(1)C(3)H(5)O(2)+(1) ref:G7 15.Sep.93 -219818. -251925. 17.805 7.8503 11.3857 1.2776 -3.2496 84.3239 23.2239 0.2832 1. Ca(Prop)2,AQ Ca(CH3CH2CO2)2 Ca(Prop)2,AQ Ca(1)C(6)H(10)O(4) ref:G7 15.Sep.93 -306942. -374653. 45.165 17.1716 34.1451 -7.6668 -4.1905 180.0633 57.5034 -0.0300 0. Sr(Prop)+ SrCH3CH2CO2+ Sr(Prop)+ Sr(1)C(3)H(5)O(2)+(1) ref:G7 15.Sep.93 -221857. -252548. 25.945 7.9074 11.5294 1.2116 -3.2555 79.8554 22.0690 0.1589 1. Sr(Prop)2,AQ Sr(CH3CH2CO2)2 Sr(Prop)2,AQ Sr(1)C(6)H(10)O(4) ref:G7 15.Sep.93 -308491. -374036. 55.817 17.2820 34.4174 -7.7796 -4.2017 173.5798 55.2499 -0.0300 0. Ba(Prop)+ BaCH3CH2CO2+ Ba(Prop)+ Ba(1)C(3)H(5)O(2)+(1) ref:G7 15.Sep.93 -221005. -248190. 39.347 8.5720 13.1515 0.5756 -3.3226 75.0141 21.0377 -0.0446 1. Ba(Prop)2,AQ Ba(CH3CH2CO2)2 Ba(Prop)2,AQ Ba(1)C(6)H(10)O(4) ref:G7 15.Sep.93 -307529. -368336. 73.356 18.0991 36.4138 -8.5671 -4.2842 167.7909 53.2379 -0.0300 0. Eu(Prop)+ EuCH3CH2CO2+ Eu(Prop)+ Eu(1)C(3)H(5)O(2)+(1) ref:G7B 15.Sep.93 -216648. -246840. 32.939 10.1903 17.0986 -0.9659 -3.4858 100.0361 29.4251 0.0521 1. Eu(Prop)2,AQ Eu(CH3CH2CO2)2 Eu(Prop)2,AQ Eu(1)C(6)H(10)O(4) ref:G7 15.Sep.93 -303186. -367621. 64.970 19.8658 40.7270 -10.2606 -4.4626 214.8734 69.6025 -0.0300 0. Cu(Prop)+ CuCH3CH2CO2+ Cu(Prop)+ Cu(1)C(3)H(5)O(2)+(1) ref:G7 16.Aug.93 -74124. -109577. 4.580 6.9197 9.1126 2.1719 -3.1556 88.5486 24.0627 0.4799 1. Cu(Prop)2,AQ Cu(CH3CH2CO2)2 Cu(Prop)2,AQ Cu(1)C(6)H(10)O(4) ref:G7 16.Aug.93 -162995. -235268. 27.858 16.0606 31.4336 -6.6036 -4.0784 184.7714 59.1399 -0.0300 0. Cd(Prop)+ CdCH3CH2CO2+ Cd(Prop)+ Cd(1)C(3)H(5)O(2)+(1) ref:G7 15.Sep.93 -107908. -142338. 12.488 8.2526 12.3660 0.8957 -3.2901 90.3786 25.0710 0.3636 1. Cd(Prop)2,AQ Cd(CH3CH2CO2)2 Cd(Prop)2,AQ Cd(1)C(6)H(10)O(4) ref:G7 15.Sep.93 -196520. -267043. 38.207 17.5895 35.1655 -8.0682 -4.2326 190.4317 61.1072 -0.0300 0. Pb(Prop)+ PbCH3CH2CO2+ Pb(Prop)+ Pb(1)C(3)H(5)O(2)+(1) ref:G7 16.Aug.93 -95672. -122252. 41.938 8.1013 12.0011 1.0303 -3.2750 74.1249 20.8544 -0.0838 1. Pb(Prop)2,AQ Pb(CH3CH2CO2)2 Pb(Prop)2,AQ Pb(1)C(6)H(10)O(4) ref:G7 16.Aug.93 -184202. -244164. 76.746 17.5895 35.1655 -8.0682 -4.2326 166.7618 52.8802 -0.0300 0. Na(Prop),AQ NaCH3CH2CO2 Na(Prop),AQ Na(1)C(3)H(5)O(2) ref:G7 16.Aug.93 -149429. -180229. 40.133 10.3288 17.4408 -1.1100 -3.4999 76.7660 21.5999 -0.0300 0. Na(Prop)2- Na(CH3CH2CO2)2- Na(Prop)2- Na(1)C(6)H(10)O(4)-(1) ref:G7 16.Aug.93 -235845. -305289. 57.291 20.3185 41.8311 -10.6923 -4.5082 176.9413 53.8837 0.7616 -1. K(Prop),AQ KCH3CH2CO2 K(Prop),AQ K(1)C(3)H(5)O(2) ref:G7 15.Sep.93 -154321. -182101. 53.468 11.8793 21.2223 -2.5860 -3.6562 67.4299 18.3550 -0.0300 0. K(Prop)2- K(CH3CH2CO2)2- K(Prop)2- K(1)C(6)H(10)O(4)-(1) ref:G7 15.Sep.93 -240709. -306125. 74.011 21.9605 45.8408 -12.2686 -4.6740 156.3920 47.5525 0.5082 -1. La(Prop)+2 LaCH3CH2CO2+2 La(Prop)+2 La(1)C(3)H(5)O(2)+(2) ref:G7 15.Sep.93 -254208. -295142. -23.738 5.1026 4.6756 3.9168 -2.9722 82.2145 18.8530 1.4192 2. La(Prop)2+ La(CH3CH2CO2)2+ La(Prop)2+ La(1)C(6)H(10)O(4)+(1) ref:G7 15.Sep.93 -343420. -419891. 3.847 13.8589 26.0573 -4.4896 -3.8561 161.6388 49.4265 0.4925 1. Eu(Prop)+2 EuCH3CH2CO2+2 Eu(Prop)+2 Eu(1)C(3)H(5)O(2)+(2) ref:G7 15.Sep.93 -227972. -270831. -25.156 4.6974 3.6905 4.2941 -2.9315 83.1800 19.1280 1.4382 2. Eu(Prop)2+ Eu(CH3CH2CO2)2+ Eu(Prop)2+ Eu(1)C(6)H(10)O(4)+(1) ref:G7 2.Jun.98 -317566. -396115. 1.913 13.4114 24.9646 -4.0601 -3.8109 163.4871 49.9630 0.5256 1. Gd(Prop)+2 GdCH3CH2CO2+2 Gd(Prop)+2 Gd(1)C(3)H(5)O(2)+(2) ref:G7 16.Aug.93 -249081. -289666. -19.767 4.8065 3.9537 4.1983 -2.9423 83.3388 19.4489 1.3552 2. Gd(Prop)2+ Gd(CH3CH2CO2)2+ Gd(Prop)2+ Gd(1)C(6)H(10)O(4)+(1) ref:G7 16.Aug.93 -338525. -414216. 9.261 13.5253 25.2465 -4.1796 -3.8226 164.2235 50.5890 0.4100 1. Yb(Prop)+2 YbCH3CH2CO2+2 Yb(Prop)+2 Yb(1)C(3)H(5)O(2)+(2) ref:G7 15.Sep.93 -243276. -286522. -30.687 4.2395 2.5689 4.7426 -2.8851 84.2616 19.2197 1.5269 2. Yb(Prop)2+ Yb(CH3CH2CO2)2+ Yb(Prop)2+ Yb(1)C(6)H(10)O(4)+(1) ref:G7 15.Sep.93 -332543. -412078. -5.628 12.9061 23.7300 -3.5735 -3.7599 165.0447 50.1419 0.6388 1. U(Prop)+2 UCH3CH2CO2+2 U(Prop)+2 U(1)C(3)H(5)O(2)+(2) ref:G7 15.Sep.93 -204317. -242266. -15.370 5.0757 4.6150 3.9293 -2.9697 81.4601 18.9905 1.2944 2. U(Prop)2+ U(CH3CH2CO2)2+ U(Prop)2+ U(1)C(6)H(10)O(4)+(1) ref:G7 15.Sep.93 -293529. -366108. 15.255 13.8181 25.9582 -4.4517 -3.8520 160.8356 49.6947 0.3215 1. Co(Prop)+ CoCH3CH2CO2+ Co(Prop)+ Co(1)C(3)H(5)O(2)+(1) ref:G7 15.Sep.93 -101557. -138347. -0.601 6.9775 9.2545 2.1152 -3.1615 86.5252 23.1002 0.5608 1. Co(Prop)2,AQ Co(CH3CH2CO2)2 Co(Prop)2,AQ Co(1)C(6)H(10)O(4) ref:G7 15.Sep.93 -189405. -263492. 21.078 16.0946 31.5192 -6.6433 -4.0819 179.3685 57.2620 -0.0300 0. Ni(Prop)+ NiCH3CH2CO2+ Ni(Prop)+ Ni(1)C(3)H(5)O(2)+(1) ref:G7 15.Sep.93 -99635. -137936. -5.782 6.3025 7.6097 2.7546 -3.0935 82.1010 21.3127 0.6388 1. Ni(Prop)2,AQ Ni(CH3CH2CO2)2 Ni(Prop)2,AQ Ni(1)C(6)H(10)O(4) ref:G7 15.Sep.93 -187632. -263708. 14.298 15.3131 29.6105 -5.8911 -4.0030 169.3347 53.7744 -0.0300 0. Zn(Prop)+ ZnCH3CH2CO2+ Zn(Prop)+ Zn(1)C(3)H(5)O(2)+(1) ref:G7 15.Sep.93 -123675. -160939. 0.490 6.9879 9.2834 2.0962 -3.1627 88.3708 23.7877 0.5464 1. Zn(Prop)2,AQ Zn(CH3CH2CO2)2 Zn(Prop)2,AQ Zn(1)C(6)H(10)O(4) ref:G7 15.Sep.93 -211455. -285915. 22.506 16.1116 31.5558 -6.6473 -4.0834 183.2279 58.6033 -0.0300 0. Fe(Prop)+ FeCH3CH2CO2+ Fe(Prop)+ Fe(1)C(3)H(5)O(2)+(1) ref:G7B 2.Jun.98 -110833. -146858. 1.308 7.3034 10.0542 1.7914 -3.1945 85.8682 22.9627 0.5324 1. Fe(Prop)2,AQ Fe(CH3CH2CO2)2 Fe(Prop)2,AQ Fe(1)C(6)H(10)O(4) ref:G7B 2.Jun.98 -199008. -272176. 23.576 16.4683 32.4309 -6.9996 -4.1196 178.5967 56.9937 -0.0300 0. Mn(Prop)+ MnCH3CH2CO2+ Mn(Prop)+ Mn(1)C(3)H(5)O(2)+(1) ref:G7 15.Sep.93 -143016. -176112. 12.215 8.0255 11.8128 1.1111 -3.2672 89.6329 24.7960 0.3686 1. Mn(Prop)2,AQ Mn(CH3CH2CO2)2 Mn(Prop)2,AQ Mn(1)C(6)H(10)O(4) ref:G7 15.Sep.93 -230823. -300037. 37.850 17.3347 34.5476 -7.8345 -4.2071 188.8879 60.5707 -0.0300 0. U(But)+2 UCH3(CH2)2CO2+2 U(But)+2 U(1)C(4)H(7)O(2)+(2) ref:G7B 2.Jun.98 -202157. -248278. -10.070 7.1485 9.6738 1.9467 -3.1788 95.4995 24.1323 1.2126 2. U(But)2+ U(CH3CH2CH2CO2)2+ U(But)2+ U(1)C(8)H(14)O(4)+(1) ref:G7B 2.Jun.98 -289537. -377877. 27.782 18.1945 36.6443 -8.6523 -4.2938 194.4029 61.9728 0.1308 1. Eu(But)+ EuCH3(CH2)2CO2+ Eu(But)+ Eu(1)C(4)H(7)O(2)+(1) ref:G7B 2.Jun.98 -214119. -252667. 38.239 12.2638 22.1618 -2.9570 -3.6951 114.0923 34.5668 -0.0278 1. Eu(But)2,AQ Eu(CH3CH2CH2CO2)2 Eu(But)2,AQ Eu(1)C(8)H(14)O(4) ref:G7B 2.Jun.98 -298525. -378958. 77.206 24.3067 51.5686 -14.5188 -4.9107 250.1983 81.8806 -0.0300 0. Mg(But)+ MgCH3(CH2)2CO2+ Mg(But)+ Mg(1)C(4)H(7)O(2)+(1) ref:G7B 2.Jun.98 -193879. -241438. -3.482 9.5279 15.4831 -0.3354 -3.4190 104.9814 29.3694 0.6063 1. Mg(But)2,AQ Mg(CH3CH2CH2CO2)2 Mg(But)2,AQ Mg(1)C(8)H(14)O(4) ref:G7B 2.Jun.98 -278694. -3719788. 22.608 21.0196 43.5448 -11.3703 -4.5790 221.0226 71.7399 -0.0300 0. Ca(But)+ CaCH3(CH2)2CO2+ Ca(But)+ Ca(1)C(4)H(7)O(2)+(1) ref:G7B 2.Jun.98 -217467. -257740. 23.105 9.9235 16.4497 -0.7166 -3.4589 98.3731 28.3657 0.2025 1. Ca(But)2,AQ Ca(CH3CH2CH2CO2)2 Ca(But)2,AQ Ca(1)C(8)H(14)O(4) ref:G7B 2.Jun.98 -302268. -385820. 57.401 21.6124 44.9931 -11.9404 -4.6389 215.3882 69.7815 -0.0300 0. Sr(But)+ SrCH3(CH2)2CO2+ Sr(But)+ Sr(1)C(4)H(7)O(2)+(1) ref:G7B 2.Jun.98 -219575. -258399. 31.245 9.9807 16.5869 -0.7651 -3.4646 93.9079 27.2107 0.0785 1. Sr(But)2,AQ Sr(CH3CH2CH2CO2)2 Sr(But)2,AQ Sr(1)C(8)H(17)O(4) ref:G7B 2.Jun.98 -303925. -385278. 68.053 21.7228 45.2592 -12.0373 -4.6499 208.9047 67.5280 -0.0300 0. Ba(But)+ BaCH3(CH2)2CO2+ Ba(But)+ Ba(1)C(4)H(7)O(2)+(1) ref:G7B 2.Jun.98 -218640. -253970. 44.647 10.6454 18.2150 -1.4160 -3.5319 89.0694 26.1794 -0.1247 1. Ba(But)2,AQ Ba(CH3CH2CH2CO2)2 Ba(But)2,AQ Ba(1)C(8)H(14)O(4) ref:G7B 2.Jun.98 -302827. -379450. 85.592 22.5399 47.2556 -12.8248 -4.7324 203.1160 65.5159 -0.0300 0. Cu(But)+ CuCH3(CH2)2CO2+ Cu(But)+ Cu(1)C(4)H(7)O(2)+(1) ref:G7B 2.Jun.98 -71854. -115462. 9.880 8.9947 14.1844 0.1682 -3.3653 102.6486 29.2044 0.4046 1. Cu(But)2,AQ Cu(CH3CH2CH2CO2)2 Cu(But)2,AQ Cu(1)C(8)H(14)O(4) ref:G7B 2.Jun.98 -158470. -246574. 40.094 20.5014 42.2754 -10.8613 -4.5266 220.0963 71.4180 -0.0300 0. Cd(But)+ CdCH3(CH2)2CO2+ Cd(But)+ Cd(1)C(4)H(7)O(2)+(1) ref:G7B 2.Jun.98 -105285. -147864. 17.788 10.3259 17.4297 -1.0970 -3.4994 104.4311 30.2127 0.2832 1. Cd(But)2,AQ Cd(CH3CH2CH2CO2)2 Cd(But)2,AQ Cd(1)C(8)H(14)O(4) ref:G7B 2.Jun.98 -191463. -277809. 50.443 22.0303 46.0136 -12.3417 -4.6811 225.7566 73.3853 -0.0300 0. Na(But),AQ NaCH3(CH2)2CO2 Na(But),AQ Na(1)C(4)H(7)O(2) ref:G7B 2.Jun.98 -147269. -186227. 45.433 12.4293 22.5644 -3.1127 -3.7117 91.5590 26.7417 -0.0300 0. Na(But)2- Na(CH3CH2CH2CO2)2- Na(But)2- Na(1)C(8)H(14)O(4)-(1) ref:G7B 2.Jun.98 -231511. -316876. 69.236 24.6982 52.5272 -14.9010 -4.9504 210.5987 66.1618 0.5806 -1. K(But),AQ KCH3(CH2)2CO2 K(But),AQ K(1)C(4)H(7)O(2) ref:G7B 26.Aug.93 -152161. -188096. 58.768 13.9798 26.3520 -4.6040 -3.8683 82.2231 23.4967 -0.0300 0. K(But)2- K(CH3CH2CH2CO2)2- K(But)2- K(1)C(8)H(14)O(4)-(1) ref:G7B 2.Jun.98 -236375. -317708. 85.956 26.3402 56.5369 -16.4778 -5.1161 190.0492 59.8305 0.3272 -1. La(But)+2 LaCH3(CH2)2CO2+2 La(But)+2 La(1)C(4)H(7)O(2)+(2) ref:G7B 2.Jun.98 -252198. -301286. -18.438 7.1755 9.7404 1.9188 -3.1816 96.2547 23.9948 1.3375 2. La(But)2+ La(CH3CH2CH2CO2)2+ La(But)2+ La(1)C(8)H(14)O(4)+(1) ref:G7B 2.Jun.98 -339359. -431572. 16.373 18.2361 36.7475 -8.6968 -4.2980 195.2278 61.7045 0.3041 1. Eu(But)+2 EuCH3(CH2)2CO2+2 Eu(But)+2 Eu(1)C(4)H(7)O(2)+(2) ref:G7B 2.Jun.98 -225716. -276714. -19.856 6.7698 8.7503 2.3069 -3.1406 97.2089 24.2698 1.3552 2. Eu(But)2+ Eu(CH3CH2CH2CO2)2+ Eu(But)2+ Eu(1)C(8)H(14)O(4)+(1) ref:G7B 2.Jun.98 -313068. -407345. 14.439 17.7879 35.6504 -8.2592 -4.2527 197.0574 62.2411 0.3351 1. Gd(But)+2 GdCH3(CH2)2CO2+2 Gd(But)+2 Gd(1)C(4)H(7)O(2)+(2) ref:G7B 2.Jun.98 -246839. -295539. -14.467 6.8808 9.0211 2.2007 -3.1518 97.4167 24.5906 1.2776 2. Gd(But)2+ Gd(CH3CH2CH2CO2)2+ Gd(But)2+ Gd(1)C(8)H(14)O(4)+(1) ref:G7B 2.Jun.98 -334041. -425436. 21.787 17.9029 35.9294 -8.3657 -4.2642 197.8246 62.8670 0.2229 1. Yb(But)+2 YbCH3(CH2)2CO2+2 Yb(But)+2 Yb(1)C(4)H(7)O(2)+(2) ref:G7 26.Aug.93 -241293. -291999. -25.387 6.3100 7.6274 2.7480 -3.0942 98.2368 24.3614 1.4382 2. Yb(But)2+ Yb(CH3CH2CH2CO2)2+ Yb(But)2+ Yb(1)C(8)H(14)O(4)+(1) ref:G7B 2.Jun.98 -328536. -423785. 6.898 17.2830 34.4210 -7.7836 -4.2019 198.6263 62.4199 0.4496 1. Pb(But)+ PbCH3(CH2)2CO2+ Pb(But)+ Pb(1)C(4)H(7)O(2)+(1) ref:G7B 2.Jun.98 -92817. -127542. 47.238 10.1748 17.0643 -0.9612 -3.4843 88.1802 25.9961 -0.1639 1. Pb(But)2,AQ Pb(CH3CH2CH2CO2)2 Pb(But)2,AQ Pb(1)C(8)H(14)O(4) ref:G7B 2.Jun.98 -179077. -254860. 88.982 22.0303 46.0136 -12.3417 -4.6811 202.0867 65.1583 -0.0300 0. Mn(But)+ MnCH3(CH2)2CO2+ Mn(But)+ Mn(1)C(4)H(7)O(2)+(1) ref:G7B 2.Jun.98 -140788. -182039. 17.515 10.0986 16.8770 -0.8847 -3.4766 103.6776 29.9377 0.2873 1. Mn(But)2,AQ Mn(CH3CH2CH2CO2)2 Mn(But)2,AQ Mn(1)C(8)H(14)O(4) ref:G7B 2.Jun.98 -226367. -311411. 50.086 21.7755 45.3895 -12.0924 -4.6553 224.2130 72.8487 -0.0300 0. Ni(But)+ NiCH3(CH2)2CO2+ Ni(But)+ Ni(1)C(4)H(7)O(2)+(1) ref:G7B 2.Jun.98 -97925. -144389. -0.482 8.3767 12.6711 0.7713 -3.3027 96.1758 26.4544 0.5608 1. Ni(But)2,AQ Ni(CH3CH2CH2CO2)2 Ni(But)2,AQ Ni(1)C(8)H(14)O(4) ref:G7B 2.Jun.98 -184117. -276030. 26.534 19.7540 40.4521 -10.1489 -4.4512 204.6596 66.0525 -0.0300 0. Zn(But)+ ZnCH3(CH2)2CO2+ Zn(But)+ Zn(1)C(4)H(7)O(2)+(1) ref:G7B 2.Jun.98 -121815. -167247. 5.790 9.0597 14.3386 0.1167 -3.3717 102.3810 28.9294 0.4615 1. Zn(But)2,AQ Zn(CH3CH2CH2CO2)2 Zn(But)2,AQ Zn(1)C(8)H(14)O(4) ref:G7B 2.Jun.98 -207667. -297971. 34.741 20.5524 42.4038 -10.9205 -4.5319 218.5528 70.8814 -0.0300 0. Fe(But)+ FeCH3(CH2)2CO2+ Fe(But)+ Fe(1)C(4)H(7)O(2)+(1) ref:G7B 2.Jun.98 -108714. -152880. 6.608 9.3758 15.1141 -0.1954 -3.4037 99.8978 28.1044 0.4496 1. Fe(But)2,AQ Fe(CH3CH2CH2CO2)2 Fe(But)2,AQ Fe(1)C(8)H(14)O(4) ref:G7B 2.Jun.98 -194743. -283705. 35.812 20.9091 43.2727 -11.2572 -4.5678 213.9216 69.2718 -0.0300 0. Co(But)+ CoCH3(CH2)2CO2+ Co(But)+ Co(1)C(4)H(7)O(2)+(1) ref:G7B 2.Jun.98 -99984. -144915. 4.699 9.0507 14.3185 0.1200 -3.3708 100.5727 28.2419 0.4799 1. Co(But)2,AQ Co(CH3CH2CH2CO2)2 Co(But)2,AQ Co(1)C(8)H(14)O(4) ref:G7B 2.Jun.98 -186135. -276039. 33.314 20.5354 42.3610 -10.9009 -4.5301 214.6936 69.5400 -0.0300 0. Ca(Pent)+ CaCH3(CH2)3CO2+ Ca(Pent)+ Ca(1)C(5)H(9)O(2)+(1) ref:G7 16.Aug.93 -215129. -263187. 29.605 12.0805 21.7185 -2.7923 -3.6767 134.7595 41.3334 0.1023 1. Ca(Pent)2,AQ Ca(CH3CH2CH2CH2CO2)2 Ca(Pent)2,AQ Ca(1)C(10)H(18)O(4) ref:G7 16.Aug.93 -297634. -396159. 72.407 26.2442 56.3017 -16.3832 -5.1064 304.4798 100.7475 -0.0300 0. Sr(Pent)+ SrCH3(CH2)3CO2+ Sr(Pent)+ Sr(1)C(5)H(9)O(2)+(1) ref:G7 7.Sep.93 -217114. -263755. 37.745 12.1383 21.8541 -2.8337 -3.6823 130.3108 40.1784 -0.0199 1. Sr(Pent)2,AQ Sr(CH3CH2CH2CH2CO2)2 Sr(Pent)2,AQ Sr(1)C(10)H(18)O(4) ref:G7 7.Sep.93 -299073. -395432. 83.059 26.3546 56.5678 -16.4801 -5.1174 297.9963 98.4940 -0.0300 0. Ba(Pent)+ BaCH3(CH2)3CO2+ Ba(Pent)+ Ba(1)C(5)H(9)O(2)+(1) ref:G7 31.Aug.93 -216357. -259492. 51.147 12.8030 23.4822 -3.4843 -3.7497 125.4720 39.1471 -0.2231 1. Ba(Pent)2,AQ Ba(CH3CH2CH2CH2CO2)2 Ba(Pent)2,AQ Ba(1)C(10)H(18)O(4) ref:G7 31.Aug.93 -298289. -389909. 100.598 27.1717 58.5642 -17.2675 -5.1999 292.2076 96.4819 -0.0300 0. Cu(Pent)+ CuCH3(CH2)3CO2+ Cu(Pent)+ Cu(1)C(5)H(9)O(2)+(1) ref:G7 16.Aug.93 -69817. -121221. 16.380 11.1516 19.4472 -1.8933 -3.5828 139.0314 42.1721 0.3041 1. Cu(Pent)2,AQ Cu(CH3CH2CH2CH2CO2)2 Cu(Pent)2,AQ Cu(1)C(10)H(18)O(4) ref:G7 16.Aug.93 -154382. -257470. 55.100 25.1332 53.5902 -15.3200 -4.9943 309.1882 102.3839 -0.0300 0. Na(Pent),AQ NaCH3(CH2)3CO2 Na(Pent),AQ Na(1)C(5)H(9)O(2) ref:G7 16.Aug.93 -145259. -192009. 51.933 14.6201 27.9193 -5.2291 -3.9331 128.8681 39.7094 -0.0300 0. Na(Pent)2- Na(CH3CH2CH2CH2CO2)2- Na(Pent)2- Na(1)C(10)H(18)O(4)-(1) ref:G7 16.Aug.93 -227477. -327929. 83.886 29.2549 63.6519 -19.2699 -5.4103 297.6442 97.1277 0.3584 -1. K(Pent),AQ KCH3(CH2)3CO2 K(Pent),AQ K(1)C(5)H(9)O(2) ref:G7 1.Sep.93 -150151. -193881. 65.268 16.1707 31.7005 -6.7050 -4.0894 119.5323 36.4644 -0.0300 0. K(Pent)2- K(CH3CH2CH2CH2CO2)2- K(Pent)2- K(1)C(10)H(18)O(4)-(1) ref:G7 1.Sep.93 -232342. -328765. 100.606 30.8965 67.6627 -20.8507 -5.5761 277.0852 90.7965 0.1041 -1. La(Pent)+2 LaCH3(CH2)3CO2+2 La(Pent)+2 La(1)C(5)H(9)O(2)+(2) ref:G7 1.Sep.93 -250188. -307073. -11.938 9.3322 15.0037 -0.1439 -3.3992 132.6336 36.9625 1.2366 2. La(Pent)2+ La(CH3CH2CH2CH2CO2)2+ La(Pent)2+ La(1)C(10)H(18)O(4)+(1) ref:G7 1.Sep.93 -335325. -442418. 31.735 22.7893 47.8627 -13.0596 -4.7575 282.1786 92.6705 0.0717 1. Eu(Pent)+2 EuCH3(CH2)3CO2+2 Eu(Pent)+2 Eu(1)C(5)H(9)O(2)+(2) ref:G7 1.Sep.93 -223706. -282516. -13.356 8.9288 14.0201 0.2395 -3.3585 133.6500 37.2375 1.2610 2. Eu(Pent)2+ Eu(CH3CH2CH2CH2CO2)2+ Eu(Pent)2+ Eu(1)C(10)H(18)O(4)+(1) ref:G7 1.Sep.93 -309035. -418206. 29.802 22.3402 46.7679 -12.6335 -4.7123 283.9817 93.2071 0.0999 1. U(Pent)+2 UCH3(CH2)3CO2+2 U(Pent)+2 U(1)C(5)H(9)O(2)+(2) ref:G7 31.Aug.93 -200147. -254046. -3.570 9.3061 14 .9410 -0.1209 -3.3966 131.9035 37.1000 1.1144 2. Eu(Pent)+ EuCH3(CH2)3CO2+ Eu(Pent)+ Eu(1)C(5)H(9)O(2)+(1) ref:G7 31.Aug.93 -211714. -257888. 44.739 14.4215 27.4350 -5.0392 -3.9131 150.5000 47.5345 -0.1257 1. Gd(Pent)+2 GdCH3(CH2)3CO2+2 Gd(Pent)+2 Gd(1)C(5)H(9)O(2)+(2) ref:G7 16.Aug.93 -244829. -301364. -7.967 9.0391 14.2927 0.1259 -3.3698 133.8403 37.5583 1.1815 2. Gd(Pent)2+ Gd(CH3CH2CH2CH2CO2)2+ Gd(Pent)2+ Gd(1)C(10)H(18)O(4)+(1) ref:G7 16.Aug.93 -330007. -436320. 37.150 22.4554 47.0464 -12.7369 -4.7238 284.7556 93.8330 -0.0116 1. Yb(Pent)+2 YbCH3(CH2)3CO2+2 Yb(Pent)+2 Yb(1)C(5)H(9)O(2)+(2) ref:G7 7.Sep.93 -239283. -298479. -18.887 8.4697 12.9016 0.6745 -3.3123 134.7001 37.3291 1.3464 2. Yb(Pent)2+ Yb(CH3CH2CH2CH2CO2)2+ Yb(Pent)2+ Yb(1)C(10)H(18)O(4)+(1) ref:G7 7.Sep.93 -324503. -434659. 22.260 21.8358 45.5373 -12.1516 -4.6614 285.5660 93.3859 0.2160 1. Mg(Pent)+ MgCH3(CH2)3CO2+1 Mg(Pent)+ Mg(1)C(5)H(9)O(2)+(1) ref:G7 7.Sep.93 -191528. -246880. 3.018 11.6846 20.7465 -2.3979 -3.6366 141.3617 42.3371 0.5055 1. Mg(Pent)2,AQ Mg(CH3CH2CH2CH2CO2)2 Mg(Pent)2,AQ Mg(1)C(10)H(18)O(4) ref:G7 7.Sep.93 -274046. -382313. 37.615 25.6513 54.8536 -15.8129 -5.0465 310.1143 102.7059 -0.0300 0. Pb(Pent)+ PbCH3(CH2)3CO2+ Pb(Pent)+ Pb(1)C(5)H(9)O(2)+(1) ref:G7 7.Sep.93 -90793. -133322. 53.738 12.3324 22.3315 -3.0281 -3.7021 124.5859 38.9638 -0.2620 1. Pb(Pent)2,AQ Pb(CH3CH2CH2CH2CO2)2 Pb(Pent)2,AQ Pb(1)C(10)H(18)O(4) ref:G7 7.Sep.93 -175016. -265793. 103.988 26.6621 57.3222 -16.7845 -5.1486 291.1785 96.1242 -0.0300 0. Co(Pent)+ CoCH3(CH2)3CO2+ Co(Pent)+ Co(1)C(5)H(9)O(2)+(1) ref:G7 31.Aug.93 -97933. -150673. 11.199 11.2090 19.5901 -1.9551 -3.5888 136.9956 41.2096 0.3837 1. Co(Pent)2,AQ Co(CH3CH2CH2CH2CO2)2 Co(Pent)2,AQ Co(1)C(10)H(18)O(4) ref:G7 31.Aug.93 -182034. -286935. 48.320 25.1672 53.6696 -15.3437 -4.9976 303.7853 100.5060 -0.0300 0. Ni(Pent)+ NiCH3(CH2)3CO2+ Ni(Pent)+ Ni(1)C(5)H(9)O(2)+(1) ref:G7 7.Sep.93 -95874. -150126. 6.018 10.5339 17.9393 -1.3007 -3.5205 132.5696 39.4221 0.4615 1. Ni(Pent)2,AQ Ni(CH3CH2CH2CH2CO2)2 Ni(Pent)2,AQ Ni(1)C(10)H(18)O(4) ref:G7 7.Sep.93 -180002. -286892. 41.540 24.3858 51.7607 -14.5917 -4.9187 293.7512 97.0185 -0.0300 0. Zn(Pent)+ ZnCH3(CH2)3CO2+ Zn(Pent)+ Zn(1)C(5)H(9)O(2)+(1) ref:G7 7.Sep.93 -119683. -172896. 12.290 11.2174 19.6055 -1.9494 -3.5894 138.7888 41.8971 0.3636 1. Zn(Pent)2,AQ Zn(CH3CH2CH2CH2CO2)2 Zn(Pent)2,AQ Zn(1)C(10)H(18)O(4) ref:G7 7.Sep.93 -203415. -308690. 49.747 25.1842 53.7125 -15.3636 -4.9994 307.6444 101.8474 -0.0300 0. Cd(Pent)+ CdCH3(CH2)3CO2+ Cd(Pent)+ Cd(1)C(5)H(9)O(2)+(1) ref:G7 31.Aug.93 -103384. -153764. 24.288 12.4829 22.6985 -3.1719 -3.7173 140.8184 43.1804 0.1832 1. Cd(Pent)2,AQ Cd(CH3CH2CH2CH2CO2)2 Cd(Pent)2,AQ Cd(1)C(10)H(18)O(4) ref:G7 31.Aug.93 -187389. -288726. 65.449 26.6621 57.3222 -16.7845 -5.1486 314.8482 104.3513 -0.0300 0. Fe(Pent)+ FeCH3(CH2)3CO2+ Fe(Pent)+ Fe(1)C(5)H(9)O(2)+(1) ref:G7B 2.Jun.98 -106635. -158584. 13.108 11.5343 20.3852 -2.2687 -3.6216 136.3259 41.0721 0.3539 1. Fe(Pent)2,AQ Fe(CH3CH2CH2CH2CO2)2 Fe(Pent)2,AQ Fe(1)C(10)H(18)O(4) ref:G7 16.Aug.93 -190586. -293990. 50.8 25.5409 54.5813 -15.7000 -5.0353 303.0133 100.2378 -0.0300 0. Mn(Pent)+ MnCH3(CH2)3CO2+ Mn(Pent)+ Mn(1)C(5)H(9)O(2)+(1) ref:G7 9.Sep.93 -138601. -187646. 24.015 12.2563 22.1440 -2.9511 -3.6943 140.0855 42.9054 0.1895 1. Mn(Pent)2,AQ Mn(CH3CH2CH2CH2CO2)2 Mn(Pent)2,AQ Mn(1)C(10)H(18)O(4) ref:G7 9.Sep.93 -222006. -322033. 65.092 26.4073 56.6981 -16.5352 -5.1228 313.3047 103.8147 -0.0300 0. NaSO4- NaSO4- NaSO4- Na(1)S(1)O(4)-(1) ref:G13A 28.NOV.94 -241476. -273733. 25.46 6.4638 8.0045 2.5970 -3.1098 14.4928 -4.1182 1.2422 -1. MgSO4,AQ MgSO4 MgSO4(AQ) Mg(1)S(1)O(4)+(0) ref:G13A 28.NOV.94 -289477. -327367. -13.5 1.9369 -3.0547 6.9554 -2.6526 -6.8390 -7.4589 -0.0300 0. HCl,AQ HCl HCl(AQ) H(1)Cl(1) ref:G13A 30.JUL.96 -30410. -42054. 3.2 1.2547 -4.7177 7.6043 -2.5840 16.7134 2.8727 -0.7000 0. MgCO3,AQ MgCO3(0) MgCO3(AQ) Mg(1)C(1)O(3)+(0) ref:5 1.Oct.97 -238760. -270570. -24. -0.7355 -9.5745 9.5062 -2.3831 -10.2416 -8.6159 -0.038 0. CaCO3,AQ CaCO3(0) CaCO3(AQ) Ca(1)C(1)O(3)+(0) ref:5 2.Oct.97 -262850. -287390. 2.5 -0.3907 -8.7325 9.1753 -2.4179 -11.5309 -9.0641 -0.038 0. SrCO3,AQ SrCO3(0) SrCO3(AQ) Sr(1)C(1)O(3)+(0) ref:5 2.Oct.97 -264860. -288620. 8.5 -0.3332 -8.5922 9.1201 -2.4237 -12.9961 -9.5733 -0.038 0. BaCO3,AQ BaCO3(0) BaCO3(AQ) Ba(1)C(1)O(3)+(0) ref:5 2.Oct.97 -263830. -285850. 16.0 0.1361 -7.4461 8.6697 -2.4711 -14.344 -10.0418 -0.038 0. BeCl+ BeCl(1) BeCl+ Be(1)Cl(1)+(1) ref:5 2.Oct.97 -115316. -124998. 92.31 1.1974 -4.8548 7.6512 -2.5783 16.6475 3.3197 -0.8467 1. BeCl2,AQ BeCl2(0) BeCl2(AQ) Be(1)Cl(2)+(0) ref:5 2.Oct.97 -145521. -156432. 130.44 5.0297 4.5026 3.9733 -2.9651 39.653 8.7262 -0.038 0. FeCl+2 FeCl(2) FeCl+2 Fe(1)Cl(1)+(2) ref:5 2.Oct.97 -37518. -50820. -42.74 -0.7164 -9.5277 9.4878 -2.3851 23.8149 -2.3482 1.7013 2. CoCl+ CoCl(1) CoCl+ Co(1)Cl(1)+(1) ref:5 2.Oct.97 -45157. -53965. -11.27 1.8028 -3.3766 7.0702 -2.6394 22.7656 0.4323 0.7191 1. CuCl,AQ_orig CuCl(0) CuCl(AQ) Cu(1)Cl(1)+(0) ref:5 2.Oct.97 -22608. -26338. 22.06 4.1084 2.253 4.8575 -2.8721 17.3292 0.967 -0.038 0. CuCl2-_orig CuCl2(-1) CuCl2- Cu(1)Cl(2)-(1) ref:5 2.Oct.97 -58038. -72903. 26.96 8.3943 12.7182 0.7442 -3.3047 36.7555 3.6846 1.2219 -1 CuCl3-2_orig CuCl3(-2) CuCl3-2 Cu(1)Cl(3)-(2) ref:5 2.Oct.97 -89963. -118524. 23.28 13.2482 24.57 -3.914 -3.7947 63.9808 7.9089 2.8579 -2. CuCl,AQ CuCl(0) CuCl(aq) Cu(1)Cl(1)+(0) ref:Liu05 11.Jun.07 -25068. -25506. 33.098 4.108 2.2518 4.5698 -2.8721 6.5717 -2.6885 -0.0380 0. CuCl2- CuCl2(-1) CuCl2- Cu(1)Cl(2)-(1) ref:Liu05 11.Jun.07 -58241. -65648. 51.978 8.266 12.4071 0.2096 -3.2919 -3.1775 -8.6389 0.8423 -1. CuCl3-2 CuCl3(-2) CuCl3-2 Cu(1)Cl(3)-(2) ref:Liu05 11.Jun.07 -88671. -108868. 51.330 13.105 24.2264 -4.8649 -3.7806 -0.0094 -12.4404 2.4346 -2. CuCl4-3 CuCl4(-3) CuCl4-3 Cu(1)Cl(4)-(3) ref:Liu05 11.Jun.07 -117363. -155689. 32.778 18.6 37.6459 -10.626 -4.3353 56.2186 0.6393 4.3136 -2. CuCl,aq_Ak CuCl(0) CuCl(aq) Cu(1)Cl(1)+(0) ref:Akinfiev 11.Jun.07 -24594. -25824. 30.455 4.404 2.9716 4.5820 -2.9018 1.1950 -4.7626 -0.0000 0. CuCl2-_Ak CuCl2(-1) CuCl2- Cu(1)Cl(2)-(1) ref:Akinfiev 11.Jun.07 -57610. -63330. 55.669 6.8266 8.8868 2.2570 -3.1464 1.2981 -7.2932 0.8094 -1. CuCl+ CuCl(1) CuCl+ Cu(1)Cl(1)+(1) ref:5 2.Oct.97 -16250. -23847. -6.51 1.748 -3.5103 7.1228 -2.6338 29.356 2.953 0.6472 1. CuCl2,AQ CuCl2(0) CuCl2(AQ) Cu(1)Cl(2)+(0) ref:5 2.Oct.97 -46142. -64160. 0.78 5.0806 4.627 3.9244 -2.9702 37.5948 8.0108 -0.038 0. CuCl3- CuCl3(-1) CuCl3- Cu(1)Cl(3)-(1) ref:5 2.Oct.97 -75338. -106846. -2.21 9.6259 15.7252 -0.4377 -3.429 63.8881 11.7108 1.6605 -1. CuCl4-2 CuCl4(-2) CuCl4-2 Cu(1)Cl(4)-(2) ref:5 2.Oct.97 -103579. -152534. -18.48 14.6696 28.0407 -5.2782 -3.9382 87.5037 14.0532 3.4923 -2. CdCl+ CdCl(1) CdCl+ Cd(1)Cl(1)+(1) ref:5 2.Oct.97 -52627. -59392. 0.75 3.099 -0.2116 5.8262 -2.7702 26.6485 2.3572 0.5394 1. CdCl2,AQ CdCl2(0) CdCl2(AQ) Cd(1)Cl(2)+(0) ref:5 2.Oct.97 -84851. -101362. 10.31 6.6265 8.4016 2.4408 -3.1263 34.2501 6.8482 -0.038 0. CdCl3- CdCl3(-1) CdCl3- Cd(1)Cl(3)-(1) ref:5 2.Oct.97 -115971. -144916. 10.86 11.2826 19.7705 -2.0276 -3.5963 56.4451 9.7459 1.4662 -1. CdCl4-2 CdCl4(-2) CdCl4-2 Cd(1)Cl(4)-(2) ref:5 2.Oct.97 -146081. -190793. 0.23 16.4919 32.4903 -7.0271 -4.1221 76.2256 11.0502 3.206 -2. TlCl,AQ TlCl(0) TlCl(AQ) Tl(1)Cl(1)+(0) ref:5 2.Oct.97 -39815. -37819. 48.69 8.1182 12.044 1.0092 -3.2768 -6.2744 -7.237 -0.038 0. TlCl+2 TlCl(2) TlCl+2 Tl(1)Cl(1)+(2) ref:5 2.Oct.97 9375. 671. -18.52 -0.2904 -8.4877 9.079 -2.4281 13.4748 -4.7774 1.3375 0. AuCl,AQ AuCl(0) AuCl(AQ) Au(1)Cl(1)+(0) ref:5 2.Oct.97 -3184. -2140. 41.47 7.0357 9.4008 2.0481 -3.1676 0.0551 -5.0371 -0.038 0. AuCl2- AuCl2(-1) AuCl2- Au(1)Cl(2)-(1) ref:5 2.Oct.97 -36781. -44725. 53.6 11.5192 20.3482 -2.2547 -3.6201 -0.6764 -8.03 0.8173 -1. AuCl3-2 AuCl3(-2) AuCl3-2 Au(1)Cl(3)-(2) ref:5 2.Oct.97 -67811. -86023. 61.39 16.6878 32.9687 -7.2151 -4.1419 1.7155 -11.891 2.2827 -2. AuCl4- AuCl4(-1) AuCl4- Au(1)Cl(4)-(1) ref:5 2.Oct.97 -35332. 23573. -32.72 -0.5361 -9.0876 9.3148 -2.4033 19.7251 -3.3107 1.5579 -1. HgCl+ HgCl(1) HgCl+ Hg(1)Cl(1)+(1) ref:5 7.Oct.97 -2155. -7374. 11.67 2.4941 -1.6886 6.4067 -2.7091 32.5048 4.9238 0.3735 1. HgCl2,AQ HgCl2(0) HgCl2(AQ) Hg(1)Cl(2)+(0) ref:5 7.Oct.97 -42838. -56787. 24.64 6.015 6.9084 3.0277 -3.0645 48.6478 11.856 -0.038 0. HgCl3- HgCl3(-1) HgCl3- Hg(1)Cl(3)-(1) ref:5 7.Oct.97 -74504. -99299. 30.51 10.5003 17.8603 -1.2769 -3.5173 78.0458 18.2101 1.1676 -1. HgCl4-2 HgCl4(-2) HgCl4-2 Hg(1)Cl(4)-(2) ref:5 7.Oct.97 -106988. -145023. 28.36 15.5903 30.2888 -6.1618 -4.0311 109.561 23.986 2.7846 -2. InCl+2 InCl(2) InCl+2 In(1)Cl(1)+(2) ref:5 7.Oct.97 -59226. -66209. -38.8 -0.6441 -9.3513 9.4185 -2.3924 22.2354 -2.7149 1.6444 2. BeF+ BeF(1) BeF+ Be(1)F(1)+(1) ref:5 7.Oct.97 -158493. -177322. 59.2 -1.2603 -10.856 10.0098 -2.3302 23.774 4.1893 -0.3447 1. BeF2,AQ BeF2(0) BeF2(AQ) Be(1)F(2)+(0) ref:5 7.Oct.97 -231386. -258350. 71.72 -0.525 -9.0604 9.3042 -2.4044 45.6271 10.8026 -0.038 0. BeF3-1 BeF3(-1) BeF3-1 Be(1)F(3)-(1) ref:5 7.Oct.97 -302532. -331512. 104.78 0.2052 -7.2776 8.6034 -2.4781 62.8555 16.5406 0.0401 -1. BeF4-2 BeF4(-2) BeF4-2 Be(1)F(4)-(2) ref:5 7.Oct.97 -370691. -386096. 190.12 1.0882 -5.1214 7.756 -2.5672 79.5432 21.4033 0.3329 -2. MnF+ MnF(1) MnF+ Mn(1)F(1)+(1) ref:5 9.Oct.97 -123641. -132454. -13.3 0.3136 -7.0128 8.4994 -2.489 30.284 2.9518 0.7483 1. FeF+ FeF(1) FeF+ Fe(1)F(1)+(1) ref:5 9.Oct.97 -91157. -101452. -20.92 -0.4234 -8.8124 9.2067 -2.4146 26.3785 1.2102 0.8683 1. FeF+2 FeF(2) FeF+2 Fe(1)F(1)+(2) ref:5 9.Oct.97 -79645. -87141. -25.7 -3.4294 -16.152 12.0915 -2.1112 23.9805 -1.4787 1.4477 2. CoF+ CoF(1) CoF+ Co(1)F(1)+(1) ref:5 9.Oct.97 -81732. -93191. -22.6 -0.7659 -9.6486 9.5354 -2.3801 26.8657 -1.3018 0.8926 1. NiF+ NiF(1) NiF+ Ni(1)F(1)+(1) ref:5 9.Oct.97 -79768. -92315. -26.36 -1.4455 -11.308 10.1875 -2.3115 22.317 -0.4857 0.957 1. CuF+ CuF(1) CuF+ Cu(1)F(1)+(1) ref:5 9.Oct.97 -53739. -64285. -18.84 -0.8164 -9.7719 9.5838 -2.375 33.5733 3.8226 0.8334 1. ZnF+ ZnF(1) ZnF+ Zn(1)F(1)+(1) ref:5 9.Oct.97 -104109. -116131. -21.81 -0.7395 -9.5843 9.5101 -2.3827 28.5991 1.9435 0.8803 1. AgF,AQ AgF(0) AgF(AQ) Ag(1)F(1)+(0) ref:5 9.Oct.97 -49459. -54722. 16.74 2.5788 -1.4818 6.3255 -2.7177 12.1829 -0.8218 -0.038 0. CdF+ CdF(1) CdF+ Cd(1)F(1)+(1) ref:5 9.Oct.97 -87373. -97544. -13.11 0.5423 -6.4544 8.2799 -2.5121 31.0752 3.2268 0.7483 1. CdF2,AQ CdF2(0) CdF2(AQ) Cd(1)F(2)+(0) ref:5 9.Oct.97 -155164. -180369. -23.72 1.0718 -5.1614 7.7717 -2.5656 40.2242 8.9247 -0.038 0. BaF+ BaF(1) BaF+ Ba(1)F(1)+(1) ref:5 9.Oct.97 -201807. -206931. 6.38 0.916 -5.542 7.9213 -2.5498 16.7731 -0.8065 0.4555 1. TlF,AQ TlF(0) TlF(AQ) Tl(1)F(1)+(0) ref:5 9.Oct.97 -75216. -77118. 33.18 5.4909 5.6287 3.5307 -3.0116 -3.7726 -6.3675 -0.038 0. HgF+ HgF(1) HgF+ Hg(1)F(1)+(1) ref:5 9.Oct.97 -30204. -39512. -4.48 -0.0492 -7.8986 8.8475 -2.4524 37.2987 5.7934 0.6223 1. InF+2 InF(2) InF+2 In(1)F(1)+(2) ref:5 9.Oct.97 -97016. -98718. -23.53 -3.3507 -15.96 12.016 -2.1192 22.5771 -1.8453 1.4099 2. PbF+ PbF(1) PbF+ Pb(1)F(1)+(1) ref:5 9.Oct.97 -75860. -80591. 8.26 0.4488 -6.6827 8.3696 -2.5027 15.9794 -0.9898 0.4266 1. PbF2,AQ PbF2(0) PbF2(AQ) Pb(1)F(2)+(0) ref:5 9.Oct.97 -145056. -162783. 4.48 1.0888 -5.1199 7.7554 -2.5673 16.5543 0.6976 -0.038 0. Ag(HS)2-_orig Ag(HS)2(-1) Ag(HS)2- Ag(1)H(2)S(2)-(1) ref:5 9.Oct.97 0. -8200. 44.68 10.3654 17.5311 -1.1475 -3.5037 37.2753 4.7273 0.9527 -1. Au(HS)2- Au(HS)2(-1) Au(HS)2- Au(1)H(2)S(2)-(1) ref:5 9.Oct.97 2429. -2509. 56.77 12.342 22.3572 -3.0443 -3.7032 16.8038 -1.8007 0.7693 -1. Pb(HS)2,AQ Pb(HS)2(0) Pb(HS)2(AQ) Pb(1)H(2)S(2)+(0) ref:5 9.Oct.97 -20058. -22851. 52.56 7.4825 10.4917 1.6193 -3.2127 28.5025 4.8505 -0.038 0. Pb(HS)3- Pb(HS)3(-1) Pb(HS)3- Pb(1)H(3)S(3)-(1) ref:5 9.Oct.97 -18971. -28704. 68.08 12.3397 22.3518 -3.0422 -3.703 39.6902 6.7025 0.598 -1. Mg(HSiO3)+ Mg(HSiO3)(1) Mg(HSiO3)+ Mg(1)H(1)Si(1)O(3)+(1) ref:5 9.Oct.97 -353025. -385700. -23.78 0.6289 -6.2428 8.1967 -2.5209 36.7882 4.6702 0.9177 1. Ca(HSiO3)+ Ca(HSiO3)(1) Ca(HSiO3)+ Ca(1)H(1)Si(1)O(3)+(1) ref:5 9.Oct.97 -376299. -403109. -1.99 1.0647 -5.1787 7.7785 -2.5649 30.8048 3.6619 0.5831 1. PCE,AQ C2Cl4 Perchloroeth(AQ C(2)Cl(4)+(0) ref: G14 15.Oc 7483. -12995. 40.70 14.1804 26.8436 -4.8012 -3.8886 98.5546 29.5547 -0.15 0. TCE,AQ C2HCl3 Trichloroeth(AQ C(2)H(1)Cl(3)+(0) ref: G14 15.Oct.9 6061. -11852. 38.26 12.8394 23.5678 -3.5109 -3.7532 83.9031 24.4649 -0.15 0. 1,1-DCE,AQ C2H2Cl2 1,1-DCE(AQ) C(2)H(2)Cl(2)+(0) ref: G14 15.Oct.9 7726. -6739. 38.78 11.0468 19.1914 -1.7922 -3.5723 60.4606 16.3169 -0.15 0. cis-1,2-DCE,AQ C2H2Cl2 cis-1,2-DCE(AQ) C(2)H(2)Cl(2)+(0) ref: G14 15.Oc 6620. -7712. 39.23 11.0468 19.1914 -1.7922 -3.5723 60.4606 16.3169 -0.15 0. trans-1,2-DCE,AQ C2H2Cl2 trans-1,2-DCE(A C(2)H(2)Cl(2)+(0) ref: G14 15.Oc 7700. -6950. 38.16 11.0468 19.1914 -1.7922 -3.5723 60.4606 16.3169 -0.15 0. VC,AQ C2H3Cl Vinylchloride(A C(2)H(3)Cl(1)+(0) ref: G14 15.Oc 12785. -4551. 18.11 9.3500 15.0507 -0.1702 -3.4011 31.1575 6.1319 -0.15 0. Pb(Ox),AQ Pb(Ox) Pb(Ox),AQ Pb(1)C(2)O(4)+(0) ref:G16 03.Dec.97 -174301. -197051. 40. 0.0 0.0 0.0 0.0 0.4283 -4.2567 -0.2657 0. Mn(Ox),AQ Mn(Ox) Mn(Ox),AQ Mn(1)C(2)O(4)+(0) ref:G16 03.Dec.97 -221617. -248588. 18. 0.0 0.0 0.0 0.0 8.2538 -2.5049 0.0674 0. Co(Ox),AQ Co(Ox) Co(Ox),AQ Co(1)C(2)O(4)+(0) ref:G16 03.Dec.97 -180636. -210448. 8.0 0.0 0.0 0.0 0.0 7.3514 -3.2586 0.2188 0. Ni(Ox),AQ Ni(Ox) Ni(Ox),AQ Ni(1)C(2)O(4)+(0) ref:G16 03.Dec.97 -179041. -209437. 6.0 0.0 0.0 0.0 0.0 5.3189 -4.0530 0.2491 0. Fe(Ox)+,AQ Fe(Ox)+ Fe(Ox)+,AQ Fe(1)C(2)O(4)+(1) ref:G16 03.Dec.97 -177951. -209886. -15.4 0.0 0.0 0.0 0.0 -3.2911 -8.6159 0.7895 1. Cu(Ox),AQ Cu(Ox) Cu(Ox),AQ Cu(1)C(2)O(4)+(0) ref:G16 03.Dec.97 -153871. -181609. 15.7 0.0 0.0 0.0 0.0 7.6072 -2.8308 0.1022 0. Na(Ox)-,AQ Na(Ox)- Na(Ox)-,AQ Na(1)C(2)O(4)-(1) ref:G16 03.Dec.97 -224864. -253467. 32.8 0.0 0.0 0.0 0.0 24.8870 0.1839 1.1317 -1. K(Ox)-,AQ K(Ox)- K(Ox)-,AQ K(1)C(2)O(4)-(1) ref:G16 13.Dec.97 -229702. -256488. 42.1 0.0 0.0 0.0 0.0 19.5508 -1.2623 0.9911 -1. NH4(Ox)-,AQ NH4(Ox)- NH4(Ox)-,AQ N(1)H(4)C(2)O(4)-(1) ref:G16 03.Dec.97 -181345. -228018. 45.3 0.0 0.0 0.0 0.0 27.3509 1.5894 0.9427 -1. Mg(Ox),AQ Mg(Ox) Mg(Ox),AQ Mg(1)C(2)O(4)+(0) ref:G16 03.Dec.97 -274285. -305250. 4.8 0.0 0.0 0.0 0.0 9.2216 -2.7493 0.2673 0. Ca(Ox),AQ Ca(Ox) Ca(Ox),AQ Ca(1)C(2)O(4)+(0) ref:G16 03.Dec.97 -297573. -325221. 18.0 0.0 0.0 0.0 0.0 6.2612 -3.1975 0.0674 0. Zn(Ox),AQ Zn(Ox) Zn(Ox),AQ Zn(1)C(2)O(4)+(0) ref:G16 03.Dec.97 -202918. -233143. 9.4 0.0 0.0 0.0 0.0 8.0532 -2.9530 0.1976 0. Cd(Ox),AQ Cd(Ox) Cd(Ox),AQ Cd(1)C(2)O(4)+(0) ref:G16 03.Dec.97 -185118. -214285. 15.4 0.0 0.0 0.0 0.0 8.9346 -2.3827 0.1068 0. Al(Ox)+,AQ Al(Ox)+ Al(Ox)+,AQ Al(1)C(2)O(4)+(1) ref:G16 03.Dec.97 -286615. -321675. -25.6 0.0 0.0 0.0 0.0 -1.0645 -8.2900 0.9437 1. Yb(Ox)+,AQ Yb(Ox)+ Yb(Ox)+,AQ Yb(1)C(2)O(4)+(1) ref:G16 03.Dec.97 -324061. -357155. -11.5 0.0 0.0 0.0 0.0 -5.1477 -9.0844 0.7287 1. Ce(Ox)+,AQ Ce(Ox)+ Ce(Ox)+,AQ Ce(1)C(2)O(4)+(1) ref:G16 03.Dec.97 -331596. -363955. -6.1 0.0 0.0 0.0 0.0 -7.1182 -9.5325 0.6472 1. Nd(Ox)+,AQ Nd(Ox)+ Nd(Ox)+,AQ Nd(1)C(2)O(4)+(1) ref:G16 03.Dec.97 -331538. -363962. -6.5 0.0 0.0 0.0 0.0 -9.8139 -10.4696 0.6472 1. Eu(Ox)+,AQ Eu(Ox)+ Eu(Ox)+,AQ Eu(1)C(2)O(4)+(1) ref:G16 03.Dec.97 -307296. -340878. -8.8 0.0 0.0 0.0 0.0 -5.6544 -9.1251 0.6821 1. Gd(Ox)+,AQ Gd(Ox)+ Gd(Ox)+,AQ Gd(1)C(2)O(4)+(1) ref:G16 03.Dec.97 -329265. -361383. -6.3 0.0 0.0 0.0 0.0 -5.5358 -8.9825 0.6472 1. Ru(Ox)+,AQ Ru(Ox)+ Ru(Ox)+,AQ Ru(1)C(2)O(4)+(1) ref:G16 03.Dec.97 -126482. -160160. -20.9 0.0 0.0 0.0 0.0 4.1659 -6.2530 0.8683 1. Pa(Ox)+2,AQ Pa(Ox)+2 Pa(Ox)+2,AQ Pa(1)C(2)O(4)+(2) ref:G16 03.Dec.97 -320000. -356365. -40.0 0.0 0.0 0.0 0.0 24.5556 -1.4864 1.6668 2. Th(Ox)+2,AQ Th(Ox)+2 Th(Ox)+2,AQ Th(1)C(2)O(4)+(2) ref:G16 03.Dec.97 -344064. -380981. -41.5 0.0 0.0 0.0 0.0 24.3366 -1.6290 1.6897 2. U(Ox)+2,AQ U(Ox)+2 U(Ox)+2,AQ U(1)C(2)O(4)+(2) ref:G16 03.Dec.97 -299498. -335905. -40.5 0.0 0.0 0.0 0.0 24.3797 -1.5475 1.6668 2. Np(Ox)+2,AQ Np(Ox)+2 Np(Ox)+2,AQ Np(1)C(2)O(4)+(2) ref:G16 03.Dec.97 -290553. -324602. -41.8 0.0 0.0 0.0 0.0 24.2778 -1.6493 1.6897 2. PuO2(Ox),AQ PuO2(Ox) PuO2(Ox),AQ Pu(1)O(6)C(2)+(0) ref:G16 03.Dec.97 -347049. -388846. 12.9 0.0 0.0 0.0 0.0 16.6355 0.1839 0.1446 0. UO2(Ox),AQ UO2(Ox) UO2(Ox),AQ U(1)O(6)C(2)+(0) ref:G16 03.Dec.97 -394838. -439747. 11.2 0.0 0.0 0.0 0.0 16.8508 0.1839 0.1704 0. Am(Ox)+,AQ Am(Ox)+ Am(Ox)+,AQ Am(1)C(2)O(4)+(1) ref:G16 11.Dec.97 -313961. -342092. -6.1 0.0 0.0 0.0 0.0 -5.3600 -8.9214 0.6472 1. Cm(Ox)+,AQ Cm(Ox)+ Cm(Ox)+,AQ Cm(1)C(2)O(4)+(1) ref:G16 11.Dec.97 -311797. -340287. -6.3 0.0 0.0 0.0 0.0 -5.3012 -8.9011 0.6472 1. Y(Ox)+,AQ Y(Ox)+ Y(Ox)+,AQ Y(1)C(2)O(4)+(1) ref:G16 11.Dec.97 -333796. -366418. -13.6 0.0 0.0 0.0 0.0 -4.4891 -8.9418 0.7584 1. Be(Ox),AQ Be(Ox) Be(Ox),AQ Be(1)C(2)O(4)+(0) ref:G16 12.Dec.97 -258486. -287616. 5.4 0.0 0.0 0.0 0.0 11.4898 -1.9345 0.2582 0. Hg(Ox),AQ Hg(Ox) Hg(Ox),AQ Hg(1)C(2)O(4)+(0) ref:G16 12.Dec.97 -135958. -165076. 21.3 0.0 0.0 0.0 0.0 11.5281 -1.2216 0.0174 0. Cr(Ox),AQ Cr(Ox) Cr(Ox),AQ Cr(1)C(2)O(4)+(0) ref:G16 12.Dec.97 -206872. -235418. 10.7 0.0 0.0 0.0 0.0 7.3612 -3.1364 0.1780 0. Fe(Ox),AQ Fe(Ox) Fe(Ox),AQ Fe(1)C(2)O(4)+(0) ref:G16 12.Dec.97 -187214. -216233. 10.0 0.0 0.0 0.0 0.0 6.9223 -3.3197 0.1886 0. La(Ox)+,AQ La(Ox)+ La(Ox)+,AQ La(1)C(2)O(4)+(1) ref:G16 12.Dec.97 -332059. -363948. -8.2 0.0 0.0 0.0 0.0 -6.0804 -9.2474 0.6732 1. Tb(Ox)+,AQ Tb(Ox)+ Tb(Ox)+,AQ Tb(1)C(2)O(4)+(1) ref:G16 12.Dec.97 -330479. -363938. -9.5 0.0 0.0 0.0 0.0 -5.1099 -8.9622 0.6911 1. Er(Ox)+,AQ Er(Ox)+ Er(Ox)+,AQ Er(1)C(2)O(4)+(1) ref:G16 12.Dec.97 -326540. -360868. -12.4 0.0 0.0 0.0 0.0 -3.7182 -8.6159 0.7384 1. Lu(Ox)+,AQ Lu(Ox)+ Lu(Ox)+,AQ Lu(1)C(2)O(4)+(1) ref:G16 12.Dec.97 -330652. -364368. -15.7 0.0 0.0 0.0 0.0 -2.0604 -8.1881 0.7895 1. Cr(Ox)+,AQ Cr(Ox)+ Cr(Ox)+,AQ Cr(1)C(2)O(4)+(1) ref:G16 12.Dec.97 -219365. -253960. -25.2 0.0 0.0 0.0 0.0 4.6276 -6.2733 0.9306 1. Ga(Ox)+,AQ Ga(Ox)+,AQ Ga(Ox)+,AQ Ga(1)C(2)O(4)+(1) ref:G16 12.Dec.97 -213318. -249539. -26.5 0.0 0.0 0.0 0.0 2.7393 -7.0067 0.9570 1. Sc(Ox)+,AQ Sc(Ox)+ Sc(Ox)+,AQ Sc(1)C(2)O(4)+(1) ref:G16 12.Dec.97 -308354. -340481. -14.3 0.0 0.0 0.0 0.0 -4.2279 -8.8807 0.7686 1. In(Ox)+,AQ In(Ox)+,AQ In(Ox)+,AQ In(1)C(2)O(4)+(1) ref:G16 12.Dec.97 -194447. -228632. -15.6 0.0 0.0 0.0 0.0 7.7267 -4.7863 0.7895 1. Pu(Ox)+2,AQ Pu(Ox)+2 Pu(Ox)+2,AQ Pu(1)C(2)O(4)+(2) ref:G16 03.Dec.97 -285533. -322634. -36.0 0.0 0.0 0.0 0.0 23.7073 -1.5882 1.6004 2. NpO2(Ox)+2,AQ NpO2(Ox)+2 NpO2(Ox)+2,AQ Np(1)C(2)O(6)+(2) ref:G16 03.Dec.97 -327304. -365780. 23.7 0.0 0.0 0.0 0.0 22.4362 0.5913 0.6983 2. Sm(Ox)+,AQ Sm(Ox)+,AQ Sm(Ox)+,AQ Sm(1)C(2)O(4)+(1) ref:G16 12.Dec.97 -327268. -359798. -7.3 0.0 0.0 0.0 0.0 -9.7290 -10.4899 0.6644 1. Li(Ox)-,AQ Li(Ox)- Li(Ox)-,AQ Li(1)C(2)O(4)-(1) ref:G16 11.Mar.98 -232103. -260234. 29.0 0.0 0.0 0.0 0.0 28.3621 1.2227 1.1898 -1. Sr(Ox),AQ Sr(Ox) Sr(Ox),AQ Sr(1)C(2)O(4)+(0) ref:G16 11.Mar.98 -299844. -327046. 22.1 0.0 0.0 0.0 0.0 4.2183 -3.7271 0.0053 0. Ba(Ox),AQ Ba(Ox) Ba(Ox),AQ Ba(1)C(2)O(4)+(0) ref:G16 11.Mar.98 -299132. -325090. 28.8 0.0 0.0 0.0 0.0 2.0807 -4.1725 -0.0961 0. Li(Mal)-,AQ Li(Mal)- Li(Mal)-,AQ Li(1)C(3)H(4)O(4)-(1) ref:G16 11.Dec.97 -234812. -272078. 31. 0.0 0.0 0.0 0.0 32.7472 2.8320 1.1605 -1. Mg(Mal),AQ Mg(Mal) Mg(Mal),AQ Mg(1)C(3)H(4)O(4)+(0) ref:G16 11.Dec.97 -276167. -317081. 4.0 0.0 0.0 0.0 0.0 13.9292 -1.1482 0.2794 0. Zn(Mal),AQ Zn(Mal) Zn(Mal),AQ Zn(1)C(3)H(4)O(4)+(0) ref:G16 11.Dec.97 -204172. -242743. 14. 0.0 0.0 0.0 0.0 12.1007 -1.3438 0.1280 0. Cd(Mal),AQ Cd(Mal) Cd(Mal),AQ Cd(1)C(3)H(4)O(4)+(0) ref:G16 11.Dec.97 -187027. -225429. 17. 0.0 0.0 0.0 0.0 13.3032 -0.7938 0.0825 0. Al(Mal)+,AQ Al(Mal)+ Al(Mal)+,AQ Al(1)C(3)H(4)O(4)+(1) ref:G16 11.Dec.97 -289589. -331497. -16. 0.0 0.0 0.0 0.0 2.2763 -6.6807 0.7895 1. Pb(Mal),AQ Pb(Mal) Pb(Mal),AQ Pb(1)C(3)H(4)O(4)+(0) ref:G16 12.Dec.97 -174819. -204905. 48. 0.0 0.0 0.0 0.0 3.7922 -2.6475 -0.4172 0. Na(Mal)-,AQ Na(Mal)- Na(Mal)-,AQ Na(1)C(3)H(4)O(4)-(1) ref:G16 11.Dec.97 -227252. -265366. 33.5 0.0 0.0 0.0 0.0 29.4300 1.7931 1.1213 -1. K(Mal)-,AQ K(Mal)- K(Mal)-,AQ K(1)C(3)H(4)O(4)-(1) ref:G16 11.Dec.97 -232648. -268321. 44.9 0.0 0.0 0.0 0.0 23.8260 0.3468 0.9486 -1. La(Mal)+,AQ La(Mal)+ La(Mal)+,AQ La(1)C(3)H(4)O(4)+(1) ref:G16 11.Dec.97 -334582. -376503. -9.2 0.0 0.0 0.0 0.0 -1.3006 -7.6381 0.6911 1. Gd(Mal)+,AQ Gd(Mal)+ Gd(Mal)+,AQ Gd(1)C(3)H(4)O(4)+(1) ref:G16 11.Dec.97 -329715. -371001. -4.4 0.0 0.0 0.0 0.0 -1.1139 -7.3733 0.6223 1. Lu(Mal)+,AQ Lu(Mal)+ Lu(Mal)+,AQ Lu(1)C(3)H(4)O(4)+(1) ref:G16 11.Dec.97 -330965. -374877. -17.3 0.0 0.0 0.0 0.0 2.7500 -6.5789 0.8111 1. Yb(Mal)+,AQ Yb(Mal)+ Yb(Mal)+,AQ Yb(1)C(3)H(4)O(4)+(1) ref:G16 11.Dec.97 -324483. -367480. -12.1 0.0 0.0 0.0 0.0 -0.4362 -7.4752 0.7384 1. Th(Mal)+2,AQ Th(Mal)+2 Th(Mal)+2,AQ Th(1)C(3)H(4)O(4)+(2) ref:G16 11.Dec.97 -342153. -389489. -44.2 0.0 0.0 0.0 0.0 29.2591 -0.0197 1.7247 2. Cu(Mal),AQ Cu(Mal) Cu(Mal),AQ Cu(1)C(3)H(4)O(4)+(0) ref:G16 11.Dec.97 -155944. -192837. 17.6 0.0 0.0 0.0 0.0 11.9966 -1.2216 0.0735 0. UO2(Mal),AQ UO2(Mal),AQ UO2(Mal),AQ U(1)C(3)H(4)O(6)+(0) ref:G16 12.Dec.97 -400814. -452438. 21.3 0.0 0.0 0.0 0.0 20.2020 1.7931 0.0174 0. Ce(Mal)+,AQ Ce(Mal)+ Ce(Mal)+,AQ Ce(1)C(3)H(4)O(4)+(1) ref:G16 12.Dec.97 -331473. -373278. -5.2 0.0 0.0 0.0 0.0 -2.6279 -7.9233 0.6305 1. Nd(Mal)+,AQ Nd(Mal)+ Nd(Mal)+,AQ Nd(1)C(3)H(4)O(4)+(1) ref:G16 12.Dec.97 -331810. -373133. -3.7 0.0 0.0 0.0 0.0 -5.5261 -8.8603 0.0603 1. Sm(Mal)+,AQ Sm(Mal)+ Sm(Mal)+,AQ Sm(1)C(3)H(4)O(4)+(1) ref:G16 12.Dec.97 -330706. -372547. -5.9 0.0 0.0 0.0 0.0 -5.3130 -8.8807 0.6388 1. Pr(Mal)+,AQ Pr(Mal)+ Pr(Mal)+,AQ Pr(1)C(3)H(4)O(4)+(1) ref:G16 12.Dec.97 -333756. -375646. -5.2 0.0 0.0 0.0 0.0 -7.9610 -9.7770 0.6305 1. Eu(Mal)+,AQ Eu(Mal)+ Eu(Mal)+,AQ Eu(1)C(3)H(4)O(4)+(1) ref:G16 12.Dec.97 -308524. -351636. -8.2 0.0 0.0 0.0 0.0 -1.0990 -7.5159 0.6732 1. Tb(Mal)+,AQ Tb(Mal)+ Tb(Mal)+,AQ Tb(1)C(3)H(4)O(4)+(1) ref:G16 12.Dec.97 -331392. -374477. -9.2 0.0 0.0 0.0 0.0 -3.2346 -8.3103 0.6911 1. Dy(Mal)+,AQ Dy(Mal)+ Dy(Mal)+,AQ Dy(1)C(3)H(4)O(4)+(1) ref:G16 12.Dec.97 -330783. -373740. -8.4 0.0 0.0 0.0 0.0 1.8472 -6.5178 0.6821 1. Tm(Mal)+,AQ Tm(Mal)+ Tm(Mal)+,AQ Tm(1)C(3)H(4)O(4)+(1) ref:G16 12.Dec.97 -331888. -376252. -13.3 0.0 0.0 0.0 0.0 0.8771 -7.0474 0.7483 1. Ho(Mal)+,AQ Ho(Mal)+ Ho(Mal)+,AQ Ho(1)C(3)H(4)O(4)+(1) ref:G16 12.Dec.97 -333361. -377876. -13.5 0.0 0.0 0.0 0.0 1.5473 -6.8437 0.7584 1. Er(Mal)+,AQ Er(Mal)+ Er(Mal)+,AQ Er(1)C(3)H(4)O(4)+(1) ref:G16 13.Dec.97 -331861. -376225. -13.5 0.0 0.0 0.0 0.0 0.9612 -7.0407 0.7584 1. Sc(Mal)+,AQ Sc(Mal)+ Sc(Mal)+,AQ Sc(1)C(3)H(4)O(4)+(1) ref:G16 13.Dec.97 -311096. -351728. -10.2 0.0 0.0 0.0 0.0 -0.0910 -7.2715 0.7096 1. Fe(Mal)+,AQ Fe(Mal)+ Fe(Mal)+,AQ Fe(1)C(3)H(4)O(4)+(1) ref:G16 13.Dec.97 -174934. -215130. -10.5 0.0 0.0 0.0 0.0 0.6708 -7.0067 0.7096 1. Cs(Mal)-,AQ Cs(Mal)- Cs(Mal)-,AQ Cs(1)C(3)H(4)O(4)-(1) ref:G16 11.Dec.97 -234261. -269659. 50.7 0.0 0.0 0.0 0.0 18.2295 -1.3438 0.8611 -1. NH4(Mal)-,AQ NH4(Mal)- NH4(Mal)-,AQ N(1)H(4)C(3)H(4)O(4)-(1) ref:G16 11.Dec.97 -184292. -240119. 47.2 0.0 0.0 0.0 0.0 31.7440 3.1986 0.9143 -1. Sr(Mal),AQ Sr(Mal) Sr(Mal),AQ Sr(1)C(3)H(4)O(4)+(0) ref:G16 12.Dec.97 -301413. -337769. 24.0 0.0 0.0 0.0 0.0 8.6663 -2.0975 -0.0234 0. Cr(Mal),AQ Cr(Mal) Cr(Mal),AQ Cr(1)C(3)H(4)O(4)+(0) ref:G16 12.Dec.97 -209628. -247329. 12.6 0.0 0.0 0.0 0.0 11.7505 -1.5271 0.1492 0. Be(Mal),AQ Be(Mal) Be(Mal),AQ Be(1)C(3)H(4)O(4)+(0) ref:G16 12.Dec.97 -263425. -301710. 7.3 0.0 0.0 0.0 0.0 15.8793 -0.3253 0.2294 0. Fe(Mal),AQ Fe(Mal) Fe(Mal),AQ Fe(1)C(3)H(4)O(4)+(0) ref:G16 12.Dec.97 -190569. -228744. 11.9 0.0 0.0 0.0 0.0 11.3118 -1.7105 0.1598 0. In(Mal)+,AQ In(Mal)+ In(Mal)+,AQ In(1)C(3)H(4)O(4)+(1) ref:G16 12.Dec.97 -197039. -240379. -13.7 0.0 0.0 0.0 0.0 12.0964 -3.1771 0.7584 1. Y(Mal)+,AQ Y(Mal)+ Y(Mal)+,AQ Y(1)C(3)H(4)O(4)+(1) ref:G16 12.Dec.97 -334437. -346214. -11.7 0.0 0.0 0.0 0.0 -0.1075 -7.3326 0.7287 1. Ca(Mal),AQ Ca(Mal) Ca(Mal),AQ Ca(1)C(3)H(4)O(4)+(0) ref:G16 11.Dec.97 -299291. -336094. 19.9 0.0 0.0 0.0 0.0 10.9999 -1.5943 0.0825 0. Ba(Mal),AQ Ba(Mal) Ba(Mal),AQ Ba(1)C(3)H(4)O(4)+(0) ref:G16 11.Dec.97 -300901. -336014. 30.7 0.0 0.0 0.0 0.0 6.3055 -2.5660 -0.1446 0. Mn(Mal),AQ Mn(Mal) Mn(Mal),AQ Mn(1)C(3)H(4)O(4)+(0) ref:G16 11.Dec.97 -223349. -260016. 18.1 0.0 0.0 0.0 0.0 12.5039 -0.8957 0.0220 0. Co(Mal),AQ Co(Mal) Co(Mal),AQ Co(1)C(3)H(4)O(4)+(0) ref:G16 11.Dec.97 -181890. -220607. 10.7 0.0 0.0 0.0 0.0 11.4747 -1.6493 0.1583 0. Ni(Mal),AQ Ni(Mal) Ni(Mal),AQ Ni(1)C(3)H(4)O(4)+(0) ref:G16 11.Dec.97 -180254. -219729. 8.2 0.0 0.0 0.0 0.0 9.8222 -2.4438 0.2340 0. Mn(Succ),AQ Mn(Succ) Mn(Succ),AQ Mn(1)C(4)H(4)O(4)+(0) ref:G16 11.Dec.97 -222564. -267487. 23. 0.0 0.0 0.0 0.0 20.9831 2.1394 -0.0083 0. Co(Succ),AQ Co(Succ) Co(Succ),AQ Co(1)C(4)H(4)O(4)+(0) ref:G16 11.Dec.97 -180409. -228471. 12. 0.0 0.0 0.0 0.0 20.2073 1.3857 0.1583 0. Ni(Succ),AQ Ni(Succ) Ni(Succ),AQ Ni(1)C(4)H(4)O(4)+(0) ref:G16 11.Dec.97 -178473. -227715. 8.0 0.0 0.0 0.0 0.0 18.4280 0.5913 0.2188 0. Pb(Succ),AQ Pb(Succ) Pb(Succ),AQ Pb(1)C(4)H(4)O(4)+(0) ref:G16 13.Dec.97 -175603. -212429. 58. 0.0 0.0 0.0 0.0 11.5118 0.3876 -0.5383 0. Na(Succ)-,AQ Na(Succ)- Na(Succ)-,AQ Na(1)C(4)H(4)O(4)-(1) ref:G16 11.Dec.97 -228131. -273880. 40.5 0.0 0.0 0.0 0.0 37.2808 4.8282 1.0158 -1. K(Succ)-,AQ K(Succ)- K(Succ)-,AQ K(1)C(4)H(4)O(4)-(1) ref:G16 11.Dec.97 -233063. -276729. 50.7 0.0 0.0 0.0 0.0 31.8262 3.3820 0.8611 -1. Ca(Succ),AQ Ca(Succ) Ca(Succ),AQ Ca(1)C(4)H(4)O(4)+(0) ref:G16 11.Dec.97 -299556. -344864. 24.0 0.0 0.0 0.0 0.0 18.8639 1.4468 -0.0234 0. Cu(Succ),AQ Cu(Succ) Cu(Succ),AQ Cu(1)C(4)H(4)O(4)+(0) ref:G16 11.Dec.97 -153453. -197474. 26.3 0.0 0.0 0.0 0.0 19.6276 1.8135 -0.0583 0. Zn(Succ),AQ Zn(Succ) Zn(Succ),AQ Zn(1)C(4)H(4)O(4)+(0) ref:G16 11.Dec.97 -203223. -249935. 19.3 0.0 0.0 0.0 0.0 20.1623 1.6912 0.0477 0. Cd(Succ),AQ Cd(Succ) Cd(Succ),AQ Cd(1)C(4)H(4)O(4)+(0) ref:G16 11.Dec.97 -186515. -231329. 28.1 0.0 0.0 0.0 0.0 20.6891 2.2616 -0.0855 0. UO2(Succ),AQ UO2(Succ) UO2(Succ),AQ U(1)O(2)C(4)H(4)O(4)+(0) ref:G16 13.Dec.97 -399128. -457582. 31.0 0.0 0.0 0.0 0.0 27.7064 4.8282 -0.1295 0. Th(Succ)+2,AQ Th(Succ)+2 Th(Succ)+2,AQ Th(1)C(4)H(4)O(4)+(2) ref:G16 11.Dec.97 -342227. -397102. -36.5 0.0 0.0 0.0 0.0 37.0433 3.0153 1.6113 2. Mg(Succ),AQ Mg(Succ) Mg(Succ),AQ Mg(1)C(4)H(4)O(4)+(0) ref:G16 11.Dec.97 -275327. -323172. 13.4 0.0 0.0 0.0 0.0 21.4953 1.8949 0.1371 0. Ba(Succ),AQ Ba(Succ) Ba(Succ),AQ Ba(1)C(4)H(4)O(4)+(0) ref:G16 11.Dec.97 -301248. -344085. 37.4 0.0 0.0 0.0 0.0 14.3544 0.4690 -0.2264 0. La(Succ)+2,AQ La(Succ)+2 La(Succ)+2,AQ La(1)C(4)H(4)O(4)+(1) ref:G16 11.Dec.97 -333783. -382552. 0.4 0.0 0.0 0.0 0.0 6.2221 -4.6030 0.5464 1. NH4(Succ)+2,AQ NH4(Succ)+2 NH4(Succ)+2,AQ N(1)H(4)C(4)H(4)O(4)+(2) ref:G16 11.Dec.97 -184830. -248381. 53.9 0.0 0.0 0.0 0.0 16.1839 -1.9142 0.8127 -1. Be(Succ),AQ Be(Succ)+ Be(Succ),AQ Be(1)C(4)H(4)O(4)+(0) ref:G16 13.Dec.97 -261329. -307338. 14.0 0.0 0.0 0.0 0.0 23.7636 2.7097 0.1280 0. Fe(Succ)+,AQ Fe(Succ)+ Fe(Succ)+,AQ Fe(1)C(4)H(4)O(4)+(1) ref:G16 13.Dec.97 -180944. -230499. -9.3 0.0 0.0 0.0 0.0 9.2484 -3.9715 0.6911 1. Sc(Succ)+,AQ Sc(Succ)+ Sc(Succ)+,AQ Sc(1)C(4)H(4)O(4)+(1) ref:G16 13.Dec.97 -311593. -360599. -5.7 0.0 0.0 0.0 0.0 8.0490 -4.2363 0.6388 1. Sr(Succ),AQ Sr(Succ) Sr(Succ),AQ Sr(1)C(4)H(4)O(4)+(0) ref:G16 11.Mar.98 -305007. -349088. 30.7 0.0 0.0 0.0 0.0 16.4919 0.9172 -0.1249 0. PuO2(Succ),AQ PuO2(Succ) PuO2(Succ),AQ Pu(1)O(6)C(4)H(4)+(0) ref:G16 03.Dec.97 -352253. -410929. 21.5 0.0 0.0 0.0 0.0 28.9090 4.8282 0.0144 0. NpO2(Succ)-,AQ NpO2(Succ)- NpO2(Succ)-,AQ Np(1)O(6)C(4)H(4)-(1) ref:G16 03.Dec.97 -334413. -389768. 32.3 0.0 0.0 0.0 0.0 39.4934 5.2356 1.1402 -1. Sm(Succ)+,AQ Sm(Succ)+ Sm(Succ)+,AQ Sm(1)C(4)H(4)O(4)+(1) ref:G16 11.Mar.98 -330384. -379793. 1.3 0.0 0.0 0.0 0.0 2.5301 -5.8456 0.5324 1. Er(Succ)+,AQ Er(Succ)+ Er(Succ)+,AQ Er(1)C(4)H(4)O(4)+(1) ref:G16 11.Mar.98 -331130. -382336. -3.8 0.0 0.0 0.0 0.0 8.4222 -4.0123 0.6063 1. U(Succ)+2,AQ U(Succ)+2 U(Succ)+2,AQ U(1)C(4)H(4)O(4)+(2) ref:G16 11.Mar.98 -298889. -352175. -31.9 0.0 0.0 0.0 0.0 36.6582 3.0968 1.5372 2. Fe(Succ),AQ Fe(Succ) Fe(Succ),AQ Fe(1)C(4)H(4)O(4)-(0) ref:G16 14.Jan.98 -190155. -236054. 18.6 0.0 0.0 0.0 0.0 19.1958 1.3246 0.0583 0. Sr(Succ),AQ Sr(Succ) Sr(Succ),AQ Sr(1)C(4)H(4)O(4)-(0) ref:G16 14.Jan.98 -301804. -345884. 30.7 0.0 0.0 0.0 0.0 16.4919 0.9172 -0.1249 0. Li(Succ)-,AQ Li(Succ)- Li(Succ)-,AQ Li(1)C(4)H(4)O(4)-(1) ref:G16 11.Mar.98 -235383. -280393. 37.6 0.0 0.0 0.0 0.0 40.6322 5.8671 1.0592 -1. Cr(Succ),AQ Cr(Succ) Cr(Succ),AQ Cr(1)C(4)H(4)O(4)+(0) ref:G16 11.Mar.98 -207493. -252918. 19.3 0.0 0.0 0.0 0.0 19.6347 1.5079 0.0477 0. Cu(Glut),AQ Cu(Glut) Cu(Glut),AQ Cu(1)C(5)H(6)O(4)+(0) ref:G16 11.Dec.97 -152107. -207131. 22.0 0.0 0.0 0.0 0.0 26.5015 4.0134 0.0068 0. Zn(Glut),AQ Zn(Glut) Zn(Glut),AQ Zn(1)C(5)H(6)O(4)+(0) ref:G16 11.Dec.97 -202095. -259214. 17.0 0.0 0.0 0.0 0.0 26.7828 3.8912 0.0825 0. Cd(Glut),AQ Cd(Glut) Cd(Glut),AQ Cd(1)C(5)H(6)O(4)+(0) ref:G16 11.Dec.97 -184704. -239925. 25.8 0.0 0.0 0.0 0.0 27.3096 4.4616 -0.0507 0. Ni(Glut),AQ Ni(Glut) Ni(Glut),AQ Ni(1)C(5)H(6)O(4)+(0) ref:G16 13.Dec.97 -177781. -237520. 5.4 0.0 0.0 0.0 0.0 25.0868 2.7912 0.2582 0. Ba(Glut),AQ Ba(Glut) Ba(Glut),AQ Ba(1)C(5)H(6)O(4)+(0) ref:G16 11.Dec.97 -300284. -350844. 44.1 0.0 0.0 0.0 0.0 19.8355 2.6690 -0.3278 0. Mn(Glut),AQ Mn(Glut) Mn(Glut),AQ Mn(1)C(5)H(6)O(4)+(0) ref:G16 11.Dec.97 -220699. -272813. 31.5 0.0 0.0 0.0 0.0 26.2365 4.3393 -0.1370 0. Co(Glut),AQ Co(Glut) Co(Glut),AQ Co(1)C(5)H(6)O(4)+(0) ref:G16 11.Dec.97 -179472. -233636. 24.1 0.0 0.0 0.0 0.0 25.0050 3.5856 -0.0250 0. La(Glut)+,AQ La(Glut)+ La(Glut)+,AQ La(1)C(5)H(6)O(4)+(1) ref:G16 11.Dec.97 -333010. -389502. 7.1 0.0 0.0 0.0 0.0 11.6926 -2.4030 0.4437 1. Y(Glut)+,AQ Y(Glut)+ Y(Glut)+,AQ Y(1)C(5)H(6)O(4)+(1) ref:G16 11.Dec.97 -333124. -390348. 1.7 0.0 0.0 0.0 0.0 13.2562 -2.0975 0.5256 1. Sc(Glut)+,AQ Sc(Glut)+ Sc(Glut)+,AQ Sc(1)C(5)H(6)O(4)+(1) ref:G16 11.Dec.97 -311666. -368395. 1.0 0.0 0.0 0.0 0.0 13.5476 -2.0364 0.5394 1. Th(Glut)+2,AQ Th(Glut)+2 Th(Glut)+2,AQ Th(1)C(5)H(6)O(4)+(2) ref:G16 11.Dec.97 -343991. -405398. -26.2 0.0 0.0 0.0 0.0 42.0857 5.2153 1.4574 2. Ca(Glut),AQ Ca(Glut) Ca(Glut),AQ Ca(1)C(5)H(6)O(4)+(0) ref:G16 13.Dec.97 -297828. -350078. 33.3 0.0 0.0 0.0 0.0 24.0159 3.6468 -0.1643 0. Pb(Glut),AQ Pb(Glut) Pb(Glut),AQ Pb(1)C(5)H(6)O(4)+(0) ref:G16 13.Dec.97 -174065. -224383. 45.4 0.0 0.0 0.0 0.0 19.4366 2.5875 -0.3475 0. Fe(Glut)+,AQ Fe(Glut)+ Fe(Glut)+,AQ Fe(1)C(5)H(6)O(4)+(1) ref:G16 13.Dec.97 -179243. -236521. -2.6 0.0 0.0 0.0 0.0 12.9716 -1.7716 0.3794 0. Sm(Glut)+,AQ Sm(Glut)+ Sm(Glut)+,AQ Sm(1)C(5)H(6)O(4)+(1) ref:G16 13.Dec.97 -328915. -386048. 8.0 0.0 0.0 0.0 0.0 8.0216 -3.6456 0.4322 1. Sc(Glut)+,AQ Sc(Glut)+ Sc(Glut)+,AQ Sc(1)C(5)H(6)O(4)+(1) ref:G16 13.Dec.97 -312512. -369241. 1.0 0.0 0.0 0.0 0.0 13.5476 -2.0364 0.5394 1. UO2(Glut),AQ UO2(Glut) UO2(Glut),AQ U(1)O(2)C(5)H(6)O(4)+(0) ref:G16 13.Dec.97 -397086. -466597. 26.5 0.0 0.0 0.0 0.0 34.6054 7.0282 -0.0613 0. NpO2(Glut),AQ NpO2(Glut) NpO2(Glut),AQ Np(1)O(2)C(5)H(6)O(4)+(0) ref:G16 13.Dec.97 -356890. -419969. 39.0 0.0 0.0 0.0 0.0 34.1950 7.4356 -0.2506 0. Mg(Glut),AQ Mg(Glut) Mg(Glut),AQ Mg(1)C(5)H(6)O(4)+(0) ref:G16 11.Mar.98 -274469. -330037. 20.1 0.0 0.0 0.0 0.0 26.9765 4.0949 0.0356 0. Sr(Glut),AQ Sr(Glut) Sr(Glut),AQ Sr(1)C(5)H(6)O(4)+(0) ref:G16 11.Mar.98 -300514. -352318. 37.4 0.0 0.0 0.0 0.0 21.9732 3.1171 -0.2264 0. Er(Glut)+,AQ Er(Glut)+ Er(Glut)+,AQ Er(1)C(5)H(6)O(4)+(1) ref:G16 11.Mar.98 -330056. -393643. 2.9 0.0 0.0 0.0 0.0 13.9087 -1.8123 0.5055 1. Na(Glut)-,AQ Na(Glut)- Na(Glut)-,AQ Na(1)C(5)H(6)O(4)-(1) ref:G16 11.Mar.98 -227181. -279214. 52.0 0.0 0.0 0.0 0.0 42.1545 7.0282 0.8417 -1. K(Glut)-,AQ K(Glut)- K(Glut)-,AQ K(1)C(5)H(6)O(4)-(1) ref:G16 11.Mar.98 -232067. -282988. 58.9 0.0 0.0 0.0 0.0 37.1189 5.5819 0.7371 -1. Li(Glut)-,AQ Li(Glut)- Li(Glut)-,AQ Li(1)C(5)H(6)O(4)-(1) ref:G16 11.Mar.98 -234473. -287207. 44.3 0.0 0.0 0.0 0.0 46.1157 8.0670 0.9580 -1. Cr(Glut),AQ Cr(Glut) Cr(Glut),AQ Cr(1)C(5)H(6)O(4)+(0) ref:G16 11.Mar.98 -205917. -259066. 26.0 0.0 0.0 0.0 0.0 25.1160 3.7079 -0.0537 0. Fe(Glut),AQ Fe(Glut) Fe(Glut),AQ Fe(1)C(5)H(6)O(4)+(0) ref:G16 13.Dec.97 -188527. -242149. 25.3 0.0 0.0 0.0 0.0 24.6773 3.5245 -0.0431 0. Ca(Adip),AQ Ca(Adip) Ca(Adip),AQ Ca(1)C(6)H(8)O(4)+(0) ref:G16 11.Dec.97 -294498. -354473. 40.0 0.0 0.0 0.0 0.0 32.5446 6.9060 -0.2657 0. Ba(Adip),AQ Ba(Adip) Ba(Adip),AQ Ba(1)C(6)H(8)O(4)+(0) ref:G16 11.Dec.97 -296040. -354324. 50.8 0.0 0.0 0.0 0.0 28.3642 5.9282 -0.4293 0. Co(Adip),AQ Co(Adip) Co(Adip),AQ Co(1)C(6)H(8)O(4)+(0) ref:G16 11.Dec.97 -174846. -236734. 30.8 0.0 0.0 0.0 0.0 33.5335 6.8449 -0.1264 0. Ni(Adip),AQ Ni(Adip) Ni(Adip),AQ Ni(1)C(6)H(8)O(4)+(0) ref:G16 11.Dec.97 -172446. -235092. 28.3 0.0 0.0 0.0 0.0 31.5645 6.0504 -0.0886 0. Cu(Adip),AQ Cu(Adip) Cu(Adip),AQ Cu(1)C(6)H(8)O(4)+(0) ref:G16 11.Dec.97 -147836. -209175. 33.4 0.0 0.0 0.0 0.0 34.4353 7.2726 -0.1658 0. Zn(Adip),AQ Zn(Adip) Zn(Adip),AQ Zn(1)C(6)H(8)O(4)+(0) ref:G16 11.Dec.97 -197865. -260417. 31.4 0.0 0.0 0.0 0.0 34.3368 7.1504 -0.1355 0. Cd(Adip),AQ Cd(Adip) Cd(Adip),AQ Cd(1)C(6)H(8)O(4)+(0) ref:G16 11.Dec.97 -180774. -242268. 37.4 0.0 0.0 0.0 0.0 35.2180 7.7208 -0.2264 0. La(Adip)+,AQ La(Adip)+ La(Adip)+,AQ La(1)C(6)H(8)O(4)+(1) ref:G16 11.Dec.97 -328984. -393200. 13.8 0.0 0.0 0.0 0.0 20.2397 0.8561 0.3444 1. Pb(Adip),AQ Pb(Adip) Pb(Adip),AQ Pb(1)C(6)H(8)O(4)+(0) ref:G16 13.Dec.97 -169999. -228040. 52.1 0.0 0.0 0.0 0.0 27.9653 5.8467 -0.4490 0. Sc(Adip)+,AQ Sc(Adip)+ Sc(Adip)+,AQ Sc(1)C(6)H(8)O(4)+(1) ref:G16 13.Dec.97 -308486. -372939. 7.7 0.0 0.0 0.0 0.0 22.0765 1.2227 0.4379 1. UO2(Adip),AQ UO2(Adip) UO2(Adip),AQ U(1)O(2)C(6)H(8)O(4)+(0) ref:G16 13.Dec.97 -393770. -471004. 33.2 0.0 0.0 0.0 0.0 43.1342 10.2874 -0.1628 0. Th(Adip)+2,AQ Th(Adip)+2 Th(Adip)+2,AQ Th(1)C(6)H(8)O(4)+(2) ref:G16 11.Dec.97 -335668. -404798. -19.5 0.0 0.0 0.0 0.0 50.6089 8.4745 1.3552 2. U(Adip)+2,AQ U(Adip)+2 U(Adip)+2,AQ U(1)C(6)H(8)O(4)+(2) ref:G16 11.Dec.97 -293872. -362605. -18.5 0.0 0.0 0.0 0.0 50.6956 8.5559 1.3375 2. Na(Adip)-,AQ Na(Adip)- Na(Adip)-,AQ Na(1)C(6)H(8)O(4)-(1) ref:G16 11.Dec.97 -223101. -282857. 58.7 0.0 0.0 0.0 0.0 27.2406 2.1394 0.7402 -1. K(Adip)-,AQ K(Adip) K(Adip)-,AQ K(1)C(6)H(8)O(4)-(1) ref:G16 11.Dec.97 -227987. -286631. 65.6 0.0 0.0 0.0 0.0 22.2054 0.6931 0.6356 -1. Li(Adip)-,AQ Li(Adip)- Li(Adip)-,AQ Li(1)C(6)H(8)O(4)-(1) ref:G16 11.Dec.97 -230393. -290850. 51.0 0.0 0.0 0.0 0.0 54.6467 11.3262 0.8568 -1. Mg(Adip),AQ Mg(Adip) Mg(Adip),AQ Mg(1)C(6)H(8)O(4)+(0) ref:G16 11.Dec.97 -270712. -334004. 26.8 0.0 0.0 0.0 0.0 35.5052 7.3541 -0.0659 0. Fe(Adip),AQ Fe(Adip) Fe(Adip),AQ Fe(1)C(6)H(8)O(4)+(0) ref:G16 11.Dec.97 -184250. -245597. 32.0 0.0 0.0 0.0 0.0 33.2060 6.7837 -0.1446 0. Mn(Adip),AQ Mn(Adip) Mn(Adip),AQ Mn(1)C(6)H(8)O(4)+(0) ref:G16 11.Dec.97 -217414. -277252. 38.2 0.0 0.0 0.0 0.0 34.7653 7.5985 -0.2385 0. Sr(Adip),AQ Sr(Adip) Sr(Adip),AQ Sr(1)C(6)H(8)O(4)+(0) ref:G16 11.Dec.97 -296914. -356443. 44.1 0.0 0.0 0.0 0.0 30.5019 6.3763 -0.3278 0. Cr(Adip),AQ Cr(Adip) Cr(Adip),AQ Cr(1)C(6)H(8)O(4)+(0) ref:G16 11.Dec.97 -201745. -262618. 32.7 0.0 0.0 0.0 0.0 33.6447 6.9671 -0.1552 0. UO2(Pime),AQ UO2(Pime) UO2(Pime),AQ U(1)C(6)H(10)O(6)+(0) ref:G16 11.Dec.97 -393281. -478239. 39.9 0.0 0.0 0.0 0.0 52.7765 13.9336 -0.2642 0. ADENINE,AQ C5H5N5 ADENINE C(5)H(5)N(5)+(0) ref:PC2 27.Dec.16 74770. 31235. 53.41 21.5046 8.5010 -2.6632 -5.3561 87.88 -15.87 0.065 0. GUANINE,AQ C5H5N5O GUANINE C(5)H(5)N(5)O(1)+(0) ref:PC2 27.Dec.16 16702. -34803. 51.19 23.298 7.4602 -5.4837 -3.4136 90.14 -15.87 0.23 0. CYTOSINE,AQ C4H5N3O CYTOSINE C(4)H(5)N(3)O(1)+(0) ref:PC2 27.Dec.16 -8411. -46915. 47.64 17.3106 5.8612 6.6034 -5.2201 70.51 -13.36 0.17 0. THYMINE,AQ C5H6N2O2 THYMINE C(5)H(6)N(2)O(2)+(0) ref:PC2 27.Dec.16 -61315. -104969. 48.96 21.2655 7.2705 -1.0309 -5.0944 83.20 -12.39 0.12 0. URACIL,AQ C4H4N2O2 URACIL C(4)H(4)N(2)O(2)+(0) ref:PC2 27.Dec.16 -59734. -94587. 45.88 17.5038 5.9312 -1.6074 -4.3091 56.57 -9.40 0.14 0. RIBOSE,AQ C5H10O5 RIBOSE C(5)H(10)O(5)+(0) ref:PC2 27.Dec.16 -179739. -247132. 59.53 22.6455 7.2930 -5.3875 -3.4054 134.7 -32.82 0.17 0. DEOXYRIBOSE,AQ C5H10O4 DEOXYRIBOSE C(5)H(10)O(4)+(0) ref:PC2 27.Dec.16 -144433. -205037. 57.82 22.5370 7.2652 -5.3715 -3.4040 124.4 -32.82 0.17 0. ADENOSINE,AQ C10H13N5O4 ADENOSINE C(10)H(13)N(5)O(4)+(0) ref:PC2 27.Dec.16 -46499. -148490. 87.19 39.5452 12.901 8.9651 -8.8169 163.2 -20.10 0.23 0. CYTIDINE,AQ C9H13N3O5 CYTIDINE C(9)H(13)N(3)O(5)+(0) ref:PC2 27.Dec.16 -130179. -226640. 83.09 36.3116 7.9960 7.5934 -6.5938 132.6 -16.30 0.34 0. GUANOSINE,AQ C10H13N5O5 GUANOSINE C(10)H(13)N(5)O(5)+(0) ref:PC2 27.Dec.16 -105568. -214528. 88.33 42.2627 8.3757 -2.4562 -5.8937 169.3 -20.10 0.39 0. THYMIDINE,AQ C10H14N2O6 THYMIDINE C(10)H(14)N(2)O(6)+(0) ref:PC2 27.Dec.16 -183083. -284694. 84.42 38.1602 10.9585 12.3953 -7.1879 143.4 -14.90 0.29 0. URIDINE,AQ C9H12N2O6 URIDINE C(9)H(12)N(2)O(6)+(0) ref:PC2 27.Dec.16 -181502. -274312. 81.34 36.1528 7.0910 5.1259 -5.6836 131.8 -16.65 0.31 0. DEOXYADENOSINE,AQ C10H13N5O3 DEOXYADENOSINE C(10)H(13)N(5)O(3)+(0) ref:PC2 27.Dec.16 -11193. -106386. 85.48 38.0314 16.957 15.1636 -10.834 154.2 -20.10 0.23 0. DEOXYCYTIDINE,AQ C9H13N3O4 DEOXYCYTIDINE C(9)H(13)N(3)O(4)+(0) ref:PC2 27.Dec.16 -96652. -184534. 87.35 35.8171 9.7174 7.4022 -6.5327 123.5 -16.30 0.34 0. DEOXYGUANOSINE,AQ C10H13N5O4 DEOXYGUANOSINE C(10)H(13)N(5)O(4)+(0) ref:PC2 27.Dec.16 -71539. -176273. 77.99 39.4526 15.498 14.2847 -10.569 160.3 -20.10 0.39 0. DEOXYTHYMIDINE,AQ C10H14N2O5 DEOXYTHYMIDINE C(10)H(14)N(2)O(5)+(0) ref:PC2 27.Dec.16 -149556. -242588. 88.68 38.8728 11.4509 -7.7797 -3.6098 134.4 -14.90 0.29 0. DEOXYURIDINE,AQ C9H12N2O5 DEOXYURIDINE C(9)H(12)N(2)O(5)+(0) ref:PC2 27.Dec.16 -147975. -232206. 85.59 35.5945 9.6188 3.5015 -6.2803 122.8 -16.65 0.31 0. AMP2- C10H12N5O7P-2 AMP2- C(10)H(12)N(5)O(7)P(1)-(2) ref:PC2 27.Dec.16 -247417. -389148. 52.89 2.3198 108.81 -18.734 -1.7194 130.2 -19.82 3.1 -2. HAMP- C10H13N5O7P- HAMP- C(10)H(13)N(5)O(7)P(1)-(1) ref:PC2 27.Dec.16 -255617. -388308. 83.21 2.4065 126.25 -19.139 -2.4403 188.0 -22.30 3.1 -1. +H2AMP- C10H14N5O7P +H2AMP- C(10)H(14)N(5)O(7)P(1)+(0) ref:PC2 27.Dec.16 -260817. -392608. 86.23 2.3993 124.81 -19.105 -2.3806 181.6 -19.10 2.5 0. CMP2- C9H12N3O8P-2 CMP2- C(9)H(12)N(3)O(8)P(1)-(2) ref:PC2 27.Dec.16 -331097. -467460. 48.24 2.2606 96.923 -18.459 -1.2278 101.1 -16.40 3.3 -2. HCMP- C9H13N3O8P- HCMP- C(9)H(13)N(3)O(8)P(1)-(1) ref:PC2 27.Dec.16 -340147. -466110. 83.09 2.3474 114.36 -18.863 -1.9487 158.8 -18.76 3.3 -1. +H2CMP- C9H14N3O8P +H2CMP- C(9)H(14)N(3)O(8)P(1)+(0) ref:PC2 27.Dec.16 -345337. -470410. 86.11 2.3411 113.10 -18.834 -1.8965 154.1 -16.01 2.8 0. GMP2- C10H12N5O8P-2 GMP2- C(10)H(12)N(5)O(8)P(1)-(2) ref:PC2 27.Dec.16 -306486. -455676. 52.39 2.3194 108.74 -18.733 -1.7163 140.8 -21.21 3.5 -2. HGMP- C10H13N5O8P- HGMP- C(10)H(13)N(5)O(8)P(1)-(1) ref:PC2 27.Dec.16 -315586. -454226. 87.77 2.4062 126.18 -19.137 -2.4372 198.5 -23.70 3.5 -1. +H2GMP- C10H14N5O8P +H2GMP- C(10)H(14)N(5)O(8)P(1)+(0) ref:PC2 27.Dec.16 -320786. -458526. 90.79 2.3990 124.73 -19.104 -2.3774 192.3 -20.70 2.9 0. TMP2- C10H13N2O9P-2 TMP2- C(10)H(13)N(2)O(9)P(1)-(2) ref:PC2 27.Dec.16 -384001. -525514. 49.58 2.3042 105.68 -18.662 -1.5896 111.0 -14.76 3.2 -2. HTMP- C10H14N2O9P- HTMP- C(10)H(14)N(2)O(9)P(1)-(1) ref:PC2 27.Dec.16 -393021. -524279. 83.97 2.3909 123.11 -19.066 -2.3105 168.7 -17.10 3.2 -1. +H2TMP- C10H15N2O9P +H2TMP- C(10)H(15)N(2)O(9)P(1)+(0) ref:PC2 27.Dec.16 -398221. -528579. 86.99 2.3838 121.67 -19.033 -2.2510 162.3 -13.76 2.6 0. UMP2- C9H11N2O9P-2 UMP2- C(9)H(11)N(2)O(9)P(1)-(2) ref:PC2 27.Dec.16 -382420. -515132. 46.49 2.2572 96.226 -18.442 -1.1990 101.1 -17.15 3.3 -2. HUMP- C9H12N2O9P- HUMP- C(9)H(12)N(2)O(9)P(1)-(1) ref:PC2 27.Dec.16 -391470. -514012. 80.6 2.3439 113.66 -18.847 -1.9199 158.8 -19.52 3.3 -1. +H2UMP- C9H13N2O9P +H2UMP- C(9)H(13)N(2)O(9)P(1)+(0) ref:PC2 27.Dec.16 -396670. -518312. 83.62 2.3367 112.22 -18.813 -1.8601 152.5 -16.32 2.7 0. dAMP2- C10H12N5O6P-2 dAMP2- C(10)H(12)N(5)O(6)P(1)-(2) ref:PC2 27.Dec.16 -212111. -347206. 50.63 2.3166 108.17 -18.720 -1.6929 121.5 -19.80 3.1 -2. dHAMP- C10H13N5O6P- dHAMP- C(10)H(13)N(5)O(6)P(1)-(1) ref:PC2 27.Dec.16 -221205. -346166. 84.61 2.4033 125.61 -19.124 -2.4138 179.3 -22.32 3.1 -1. d+H2AMP- C10H14N5O6P d+H2AMP- C(10)H(14)N(5)O(6)P(1)+(0) ref:PC2 27.Dec.16 -226401. -350466. 87.62 2.3962 124.17 -19.091 -2.3543 172.9 -19.12 2.5 0. dCMP2- C9H12N3O7P-2 dCMP2- C(9)H(12)N(3)O(7)P(1)-(2) ref:PC2 27.Dec.16 -297270. -425354. 52.5 2.2679 98.389 -18.493 -1.2884 94.34 -17.34 3.4 -2. dHCMP- C9H13N3O7P- dHCMP- C(9)H(13)N(3)O(7)P(1)-(1) ref:PC2 27.Dec.16 -306660. -424314. 86.48 2.3547 115.83 -18.987 -2.0093 152.0 -19.74 3.4 -1. d+H2CMP- C9H14N3O7P d+H2CMP- C(9)H(14)N(3)O(7)P(1)+(0) ref:PC2 27.Dec.16 -311860. -428614. 89.5 2.3475 114.38 -18.864 -1.9495 145.7 -16.54 2.8 0. dGMP2- C10H12N5O7P-2 dGMP2- C(10)H(12)N(5)O(7)P(1)-(2) ref:PC2 27.Dec.16 -272457. -417092. 43.15 2.3143 107.71 -18.709 -1.6736 131.4 -21.21 3.5 -2. dHGMP- C10H13N5O7P- dHGMP- C(10)H(13)N(5)O(7)P(1)-(1) ref:PC2 27.Dec.16 -281547. -416052. 77.13 2.401 125.15 -19.113 -2.3945 189.1 -23.70 3.5 -1. d+H2GMP- C10H14N5O7P d+H2GMP- C(10)H(14)N(5)O(7)P(1)+(0) ref:PC2 27.Dec.16 -286747. -420352. 80.14 2.3938 123.70 -19.080 -2.3347 182.9 -20.67 2.9 0. dTMP2- C10H13N2O8P-2 dTMP2- C(10)H(13)N(2)O(8)P(1)-(2) ref:PC2 27.Dec.16 -350474. -483408. 53.83 2.3066 106.17 -18.673 -1.6100 102.2 -14.76 3.2 -2. dHTMP- C10H14N2O8P- dHTMP- C(10)H(14)N(2)O(8)P(1)-(1) ref:PC2 27.Dec.16 -359564. -482368. 87.81 2.3934 123.61 -19.078 -2.3309 159.9 -17.10 3.2 -1. d+H2TMP- C10H15N2O8P d+H2TMP- C(10)H(15)N(2)O(8)P(1)+(0) ref:PC2 27.Dec.16 -364764. -486668. 90.83 2.3862 122.17 -19.044 -2.2714 153.5 -13.76 2.6 0. dUMP2- C9H11N2O8P-2 dUMP2- C(9)H(11)N(2)O(8)P(1)-(2) ref:PC2 27.Dec.16 -348893. -473026. 50.75 2.2549 95.772 -18.432 -1.1180 92.27 -17.15 3.3 -2. dHUMP- C9H12N2O8P- dHUMP- C(9)H(12)N(2)O(8)P(1)-(1) ref:PC2 27.Dec.16 -357983. -471986. 84.73 2.3417 113.21 -18.836 -1.9011 145.0 -19.55 3.3 -1. d+H2UMP- C9H13N2O8P d+H2UMP- C(9)H(13)N(2)O(8)P(1)+(0) ref:PC2 27.Dec.16 -363183. -476286. 87.74 2.3345 111.76 -18.803 -1.8413 143.7 -16.35 2.7 0. ADP3- C10H12N5O10P2-3 ADP3- C(10)H(12)N(5)O(10)P(2)-(3) ref:PC2 27.Dec.16 -452649. -624106. 52.17 2.4286 130.680 -19.242 -2.6233 128.7 -24.87 4.0 -3. HADP2- C10H13N5O10P2-2 HADP2- C(10)H(13)N(5)O(10)P(2)-(2) ref:PC2 27.Dec.16 -462549. -623266. 88.2 2.4633 137.657 -19.403 -2.9117 186.2 -21.65 3.8 -2. +H2ADP2- C10H14N5O10P2- +H2ADP2- C(10)H(14)N(5)O(10)P(2)-(1) ref:PC2 27.Dec.16 -468249. -627666. 92.56 2.4533 135.665 -19.357 -2.8294 193.1 -14.87 2.9 -1. +H3ADP1- C10H15N5O10P2 +H3ADP1- C(10)H(15)N(5)O(10)P(2)+(0) ref:PC2 27.Dec.16 -470749. -625106. 109.53 2.4543 135.848 -19.361 -2.8370 204.0 -11.89 1.2 0. CDP3- C9H12N3O11P2-3 CDP3- C(9)H(12)N(3)O(11)P(2)-(3) ref:PC2 27.Dec.16 -536329. -702338. 47.8 2.3692 118.752 -18.965 -2.1302 99.37 -21.42 4.1 -3. HCDP2- C9H13N3O11P2-2 HCDP2- C(9)H(13)N(3)O(11)P(2)-(2) ref:PC2 27.Dec.16 -546119. -700998. 85.13 2.4041 125.762 -19.128 -2.4200 157.1 -18.25 4.0 -2. +H2CDP2- C9H14N3O11P2- +H2CDP2- C(9)H(14)N(3)O(11)P(2)-(1) ref:PC2 27.Dec.16 -551819. -705398. 89.49 2.3942 123.770 -19.081 -2.3376 164.0 -11.48 3.1 -1. +H3CDP1- C9H15N3O11P2 +H3CDP1- C(9)H(15)N(3)O(11)P(2)+(0) ref:PC2 27.Dec.16 -554319. -702838. 106.64 2.3951 123.960 -19.086 -2.3255 174.5 -8.545 1.4 0. GDP3- C10H12N5O11P2-3 GDP3- C(10)H(12)N(5)O(11)P(2)-(3) ref:PC2 27.Dec.16 -511718. -690384. 52.51 2.4273 130.437 -19.236 -2.6133 137.7 -25.78 4.3 -3. HGDP2- C10H13N5O11P2-2 HGDP2- C(10)H(13)N(5)O(11)P(2)-(2) ref:PC2 27.Dec.16 -521518. -688904. 90.34 2.4619 137.394 -19.397 -2.9009 195.0 -22.49 4.1 -2. +H2GDP2- C10H14N5O11P2- +H2GDP2- C(10)H(14)N(5)O(11)P(2)-(1) ref:PC2 27.Dec.16 -527218. -693304. 94.7 2.4520 135.402 -19.351 -2.8185 201.8 -15.70 3.2 -1. +H3GDP1- C10H15N5O11P2 +H3GDP1- C(10)H(15)N(5)O(11)P(2)+(0) ref:PC2 27.Dec.16 -529718. -690744. 111.68 2.4525 135.500 -19.353 -2.8226 212.0 -12.60 1.4 0. TDP3- C10H13N2O12P2-3 TDP3- C(10)H(13)N(2)O(12)P(2)-(3) ref:PC2 27.Dec.16 -589233. -760392. 49.13 2.4128 127.511 -19.168 -2.4923 109.2 -19.67 4.1 -3. HTDP2- C10H14N2O12P2-2 HTDP2- C(10)H(14)N(2)O(12)P(2)-(2) ref:PC2 27.Dec.16 -599033. -759182. 86.06 2.4477 134.521 -19.331 -2.7821 167.0 -16.54 3.9 -2. +H2TDP2- C10H15N2O12P2- +H2TDP2- C(10)H(15)N(2)O(12)P(2)-(1) ref:PC2 27.Dec.16 -604733. -763582. 90.42 2.4377 132.528 -19.284 -2.6997 173.9 -9.780 3.0 -1. +H3TDP1- C10H16N2O12P2 +H3TDP1- C(10)H(16)N(2)O(12)P(2)+(0) ref:PC2 27.Dec.16 -607233. -761022. 107.39 2.4382 132.620 -19.287 -2.7035 184.0 -6.602 1.2 0. UDP3- C9H11N2O12P2-3 UDP3- C(9)H(11)N(2)O(12)P(2)-(3) ref:PC2 27.Dec.16 -587652. -750010. 46.04 2.3658 118.055 -18.949 -2.1014 99.37 -22.16 4.2 -3. HUDP2- C9H12N2O12P2-2 HUDP2- C(9)H(12)N(2)O(12)P(2)-(2) ref:PC2 27.Dec.16 -597432. -748930. 82.47 2.4006 125.065 -19.111 -2.3912 157.1 -18.99 4.0 -2. +H2UDP2- C9H13N2O12P2- +H2UDP2- C(9)H(13)N(2)O(12)P(2)-(1) ref:PC2 27.Dec.16 -603132. -753330. 86.83 2.3907 123.073 -19.065 -2.3088 164.0 -12.22 3.1 -1. +H3UDP1- C9H14N2O12P2 +H3UDP1- C(9)H(14)N(2)O(12)P(2)+(0) ref:PC2 27.Dec.16 -605632. -750770. 103.8 2.3912 123.171 -19.067 -2.3129 174.2 -9.078 1.3 0. dADP3- C10H12N5O9P2-3 dADP3- C(10)H(12)N(5)O(9)P(2)-(3) ref:PC2 27.Dec.16 -417343. -582164. 49.91 2.4254 130.0426 -19.227 -2.597 120.0 -24.87 4.0 -3. dHADP2- C10H13N5O9P2-2 dHADP2- C(10)H(13)N(5)O(9)P(2)-(2) ref:PC2 27.Dec.16 -427243. -581324. 85.94 2.4601 137.0192 -19.389 -2.8854 177.5 -21.65 3.8 -2. d+H2ADP2- C10H14N5O9P2- d+H2ADP2- C(10)H(14)N(5)O(9)P(2)-(1) ref:PC2 27.Dec.16 -432943. -585742. 90.3 2.4502 135.0269 -19.342 -2.803 184.4 -14.87 2.9 -1. d+H3ADP1- C10H15N5O9P2 d+H3ADP1- C(10)H(15)N(5)O(9)P(2)+(0) ref:PC2 27.Dec.16 -435443. -583164. 107.27 2.4511 135.2103 -19.347 -2.8106 195.2 -11.86 1.2 0. dCDP3- C9H12N3O10P2-3 dCDP3- C(9)H(12)N(3)O(10)P(2)-(3) ref:PC2 27.Dec.16 -502802. -660232. 52.05 2.3761 120.1267 -18.997 -2.187 91.57 -21.42 4.1 -3. dHCDP2- C9H13N3O10P2-2 dHCDP2- C(9)H(13)N(3)O(10)P(2)-(2) ref:PC2 27.Dec.16 -512592. -658892. 89.39 2.4105 127.0442 -19.157 -2.473 148.5 -18.25 4.0 -2. d+H2CDP2- C9H14N3O10P2- d+H2CDP2- C(9)H(14)N(3)O(10)P(2)-(1) ref:PC2 27.Dec.16 -518292. -663292. 93.75 2.4006 125.0518 -19.110 -2.3906 155.4 -11.48 3.1 -1. d+H3CDP1- C9H15N3O10P2 d+H3CDP1- C(9)H(15)N(3)O(10)P(2)+(0) ref:PC2 27.Dec.16 -520792. -660732. 110.72 2.4010 125.1498 -19.113 -2.3947 165.6 -8.545 1.4 0. dGDP3- C10H12N5O10P2-3 dGDP3- C(10)H(12)N(5)O(10)P(2)-(3) ref:PC2 27.Dec.16 -477689. -651800. 43.27 2.4222 129.4048 -19.212 -2.5706 128.3 -25.78 4.3 -3. dHGDP2- C10H13N5O10P2-2 dHGDP2- C(10)H(13)N(5)O(10)P(2)-(2) ref:PC2 27.Dec.16 -487489. -650320. 81.11 2.4568 136.3617 -19.373 -2.8582 185.6 -22.49 4.1 -2. d+H2GDP2- C10H14N5O10P2- d+H2GDP2- C(10)H(14)N(5)O(10)P(2)-(1) ref:PC2 27.Dec.16 -493189. -654720. 85.47 2.4469 134.3693 -19.327 -2.7758 192.4 -15.70 3.2 -1. d+H3GDP1 C10H15N5O10P2 d+H3GDP1 C(10)H(15)N(5)O(10)P(2)+(0) ref:PC2 27.Dec.16 -495689. -652160. 102.44 2.4474 134.4673 -19.329 -2.7799 202.6 -12.60 1.4 0. dTDP3- C10H13N2O11P2-3 dTDP3- C(10)H(13)N(2)O(11)P(2)-(3) ref:PC2 27.Dec.16 -555706. -718286. 53.39 2.4152 127.9976 -19.179 -2.5124 100.4 -19.67 4.1 -3. dHTDP2- C10H14N2O11P2-2 dHTDP2- C(10)H(14)N(2)O(11)P(2)-(2) ref:PC2 27.Dec.16 -565506. -717076. 90.31 2.4501 135.0137 -19.342 -2.8025 158.1 -16.54 3.9 -2. d+H2TDP2- C10H15N2O11P2-1 d+H2TDP2- C(10)H(15)N(2)O(11)P(2)-(1) ref:PC2 27.Dec.16 -571206. -721476. 94.67 2.4402 133.0213 -19.296 -2.7201 165.0 -9.780 3.0 -1. d+H3TDP1- C10H16N2O11P2 d+H3TDP1- C(10)H(16)N(2)O(11)P(2)+(0) ref:PC2 27.Dec.16 -573706. -718916. 111.65 2.4406 133.1127 -19.298 -2.7239 175.1 -6.602 1.2 0. dUDP-3 C9H11N2O11P2-3 dUDP-3 C(9)H(11)N(2)O(11)P(2)-(3) ref:PC2 27.Dec.16 -554125. -707904. 50.3 2.3635 117.6017 -18.938 -2.0827 90.54 -22.16 4.2 -3. dHUDP2- C9H12N2O11P2-2 dHUDP2- C(9)H(12)N(2)O(11)P(2)-(2) ref:PC2 27.Dec.16 -563905. -706842. 86.73 2.3984 124.6112 -19.101 -2.3724 148.3 -18.99 4.0 -2. d+H2UDP2- C9H13N2O11P2- d+H2UDP2- C(9)H(13)N(2)O(11)P(2)-(1) ref:PC2 27.Dec.16 -569605. -711224. 91.09 2.3885 122.6188 -19.055 -2.2901 155.2 -12.22 3.1 -1. d+H3UDP1- C9H14N2O11P2 d+H3UDP1- C(9)H(14)N(2)O(11)P(2)+(0) ref:PC2 27.Dec.16 -572105. -708664. 108.06 2.3889 122.7168 -19.057 -2.2941 165.3 -9.078 1.3 0. ATP4- C10H12N5O13P3-4 ATP4- C(10)H(12)N(5)O(13)P(3)-(4) ref:PC2 27.Dec.16 -657038. -859264. 47.96 2.4540 135.79 -19.360 -2.8345 128.4 -30.27 5.0 -4. HATP3- C10H13N5O13P3-3 HATP3- C(10)H(13)N(5)O(13)P(3)-(3) ref:PC2 27.Dec.16 -667538. -857864. 87.87 2.5037 145.79 -19.592 -3.2479 199.2 -30.37 4.9 -3. +H2ATP3- C10H14N5O13P3-2 +H2ATP3- C(10)H(14)N(5)O(13)P(3)-(2) ref:PC2 27.Dec.16 -673738. -861764. 95.59 2.5002 145.08 -19.576 -3.2186 239.3 -31.04 4.7 -2. +H3ATP2- C10H15N5O13P3- +H3ATP2- C(10)H(15)N(5)O(13)P(3)-(1) ref:PC2 27.Dec.16 -676438. -860264. 109.67 2.5350 152.09 -19.738 -3.5083 296.43 -30.22 4.5 -1. +H4ATP- C10H16N5O13P3 +H4ATP- C(10)H(16)N(5)O(13)P(3)+(0) ref:PC2 27.Dec.16 -678500. -858553. 122.33 2.5509 155.28 -19.812 -3.6404 351.9 -30.40 4.4 0. CTP4- C9H12N3O14P3-4 CTP4- C(9)H(12)N(3)O(14)P(3)-(4) ref:PC2 27.Dec.16 -740718. -937496. 43.58 2.3948 123.89 -19.084 -2.3427 99.59 -27.07 5.2 -4. HCTP3- C9H13N3O14P3-3 HCTP3- C(9)H(13)N(3)O(14)P(3)-(3) ref:PC2 27.Dec.16 -751148. -935746. 84.44 2.4446 133.90 -19.316 -2.7564 171.0 -27.91 5.1 -3. +H2CTP3- C9H14N3O14P3-2 +H2CTP3- C(9)H(14)N(3)O(14)P(3)-(2) ref:PC2 27.Dec.16 -757348. -939646. 92.15 2.4410 133.18 -19.300 -2.7268 211.1 -28.49 4.9 -2. +H3CTP2- C9H15N3O14P3- +H3CTP2- C(9)H(15)N(3)O(14)P(3)-(1) ref:PC2 27.Dec.16 -760048. -938146. 106.24 2.4759 140.20 -19.462 -3.0169 268.1 -27.53 4.7 -1. +H4CTP- C9H16N3O14P3 +H4CTP- C(9)H(16)N(3)O(14)P(3)+(0) ref:PC2 27.Dec.16 -762090. -936314. 119.23 2.4918 143.39 -19.536 -3.1489 323.3 -27.75 4.6 0. GTP4- C10H12N5O14P3-4 GTP4- C(10)H(12)N(5)O(14)P(3)-(4) ref:PC2 27.Dec.16 -716107. -925542. 48.3 2.4522 135.43 -19.352 -2.8198 136.1 -30.73 5.3 -4. HGTP3- C10H13N5O14P3-3 HGTP3- C(10)H(13)N(5)O(14)P(3)-(3) ref:PC2 27.Dec.16 -726537. -923792. 89.15 2.5028 145.62 -19.588 -3.2409 209.2 -32.18 5.3 -3. +H2GTP3- C10H14N5O14P3-2 +H2GTP3- C(10)H(14)N(5)O(14)P(3)-(2) ref:PC2 27.Dec.16 -732737. -927692. 96.86 2.4993 144.91 -19.572 -3.2115 249.3 -32.92 5.1 -2. +H3GTP2- C10H15N5O14P3- +H3GTP2- C(10)H(15)N(5)O(14)P(3)-(1) ref:PC2 27.Dec.16 -735437. -926192. 110.95 2.5346 152.01 -19.736 -3.5051 307.2 -32.33 4.9 -1. +H4GTP- C10H16N5O14P3 +H4GTP- C(10)H(16)N(5)O(14)P(3)+(0) ref:PC2 27.Dec.16 -737480. -924362. 123.94 2.5505 155.20 -19.810 -3.6372 361.0 -32.04 4.8 0. TTP4- C10H13N2O15P3-4 TTP4- C(10)H(13)N(2)O(15)P(3)-(4) ref:PC2 27.Dec.16 -793622. -995550. 44.92 2.4384 132.65 -19.287 -2.7048 109.4 -25.31 5.1 -4. HTTP3- C10H14N2O15P3-3 HTTP3- C(10)H(14)N(2)O(15)P(3)-(3) ref:PC2 27.Dec.16 -803972. -993530. 86.4 2.4890 142.84 -19.524 -3.1259 182.4 -26.6 5.1 -3. +H2TTP3- C10H15N2O15P3-2 +H2TTP3- C(10)H(15)N(2)O(15)P(3)-(2) ref:PC2 27.Dec.16 -810172. -997430. 94.12 2.4854 142.12 -19.507 -3.0962 222.5 -27.18 4.9 -2. +H3TTP2- C10H16N2O15P3- +H3TTP2- C(10)H(16)N(2)O(15)P(3)-(1) ref:PC2 27.Dec.16 -812872. -995930. 108.21 2.5221 149.50 -19.678 -3.4012 281.1 -26.69 4.8 -1. +H4TTP- C10H17N2O15P3 +H4TTP- C(10)H(17)N(2)O(15)P(3)+(0) ref:PC2 27.Dec.16 -815000. -994118. 121.42 2.5372 152.52 -19.748 -3.5260 334.4 -26.45 4.7 0. UTP4- C9H11N2O15P3-4 UTP4- C(9)H(11)N(2)O(15)P(3)-(4) ref:PC2 27.Dec.16 -792041. -985168. 41.83 2.3909 123.11 -19.066 -2.3104 98.04 -27.33 5.2 -4. HUTP3- C9H12N2O15P3-3 HUTP3- C(9)H(12)N(2)O(15)P(3)-(3) ref:PC2 27.Dec.16 -802441. -983278. 83.05 2.4416 133.30 -19.302 -2.7314 171.4 -28.66 5.2 -3. +H2UTP3- C9H13N2O15P3-2 +H2UTP3- C(9)H(13)N(2)O(15)P(3)-(2) ref:PC2 27.Dec.16 -808641. -987178. 90.77 2.4385 132.67 -19.288 -2.7056 212.3 -29.52 5.0 -2. +H3UTP2- C9H14N2O15P3- +H3UTP2- C(9)H(14)N(2)O(15)P(3)-(1) ref:PC2 27.Dec.16 -811341. -985678. 104.85 2.4742 139.86 -19.455 -3.0030 270.9 -29.07 4.9 -1. +H4UTP- C9H15N2O15P3 +H4UTP- C(9)H(15)N(2)O(15)P(3)+(0) ref:PC2 27.Dec.16 -813380. -983806. 117.97 2.4901 143.06 -19.529 -3.1351 324.6 -28.65 4.8 0. dATP4- C10H12N5O12P3-4 dATP4- C(10)H(12)N(5)O(12)P(3)-(4) ref:PC2 27.Dec.16 -621732. -817322. 45.7 2.4508 135.150 -19.345 -2.8081 119.7 -30.27 5.0 -4. dHATP3- C10H13N5O12P3-3 dHATP3- C(10)H(13)N(5)O(12)P(3)-(3) ref:PC2 27.Dec.16 -632233. -815922. 85.61 2.5014 145.335 -19.581 -3.2292 190.5 -30.37 4.9 -3. d+H2ATP3- C10H14N5O12P3-2 d+H2ATP3- C(10)H(14)N(5)O(12)P(3)-(2) ref:PC2 27.Dec.16 -638432. -819822. 93.33 2.4988 144.803 -19.569 -3.2071 230.6 -31.04 4.7 -2. d+H3ATP2- C10H15N5O12P3- d+H3ATP2- C(10)H(15)N(5)O(12)P(3)-(1) ref:PC2 27.Dec.16 -641132. -818322. 107.42 2.5346 151.996 -19.736 -3.5045 287.7 -30.22 4.5 -1. d+H4ATP- C10H16N5O12P3 d+H4ATP- C(10)H(16)N(5)O(12)P(3)+(0) ref:PC2 27.Dec.16 -643200. -816614. 120.08 2.5505 155.198 -19.810 -3.6369 343.2 -30.40 4.4 0. dCTP4- C9H12N3O13P3-4 dCTP4- C(9)H(12)N(3)O(13)P(3)-(4) ref:PC2 27.Dec.16 -707191. -895390. 47.84 2.4012 125.175 -19.114 -2.3957 90.63 -27.07 5.2 -4. dHCTP3- C9H13N3O13P3-3 dHCTP3- C(9)H(13)N(3)O(13)P(3)-(3) ref:PC2 27.Dec.16 -717621. -893640. 88.69 2.4518 135.360 -19.350 -2.8168 162.0 -27.91 5.1 -3. d+H2CTP3- C9H14N3O13P3-2 d+H2CTP3- C(9)H(14)N(3)O(13)P(3)-(2) ref:PC2 27.Dec.16 -723821. -897540. 96.41 2.4492 134.834 -19.338 -2.7950 202.1 -28.49 4.9 -2. d+H3CTP2- C9H15N3O13P3- d+H3CTP2- C(9)H(15)N(3)O(13)P(3)-(1) ref:PC2 27.Dec.16 -726521. -896040. 110.49 2.4850 142.028 -19.505 -3.0924 259.1 -27.53 4.7 -1. d+H4CTP- C9H16N3O13P3 d+H4CTP- C(9)H(16)N(3)O(13)P(3)+(0) ref:PC2 27.Dec.16 -728570. -894253. 123.36 2.5009 145.223 -19.579 -3.2245 314.3 -27.75 4.6 0. dGTP4- C10H12N5O13P3-4 dGTP4- C(10)H(12)N(5)O(13)P(3)-(4) ref:PC2 27.Dec.16 -682078. -886958. 39.06 2.4475 134.492 -19.330 -2.7809 127.9 -30.73 5.3 -4. dHGTP3- C10H13N5O13P3-3 dHGTP3- C(10)H(13)N(5)O(13)P(3)-(3) ref:PC2 27.Dec.16 -692508. -885208. 79.91 2.4982 144.678 -19.566 -3.2020 201.0 -32.18 5.3 -3. d+H2GTP3- C10H14N5O13P3-2 d+H2GTP3- C(10)H(14)N(5)O(13)P(3)-(2) ref:PC2 27.Dec.16 -698708. -889108. 87.63 2.4955 144.145 -19.554 -3.1800 241.1 -32.92 5.0 -2. d+H3GTP2- C10H15N5O13P3- d+H3GTP2- C(10)H(15)N(5)O(13)P(3)-(1) ref:PC2 27.Dec.16 -701408. -887608. 101.71 2.5313 151.345 -19.721 -3.4776 299.0 -32.33 4.9 -1. d+H4GTP- C10H16N5O13P3 d+H4GTP- C(10)H(16)N(5)O(13)P(3)+(0) ref:PC2 27.Dec.16 -703450. -885778. 114.7 2.5472 154.540 -19.795 -3.6097 352.8 -32.04 4.8 0. dTTP4- C10H13N2O14P3-4 dTTP4- C(10)H(13)N(2)O(14)P(3)-(4) ref:PC2 27.Dec.16 -760095. -953444. 49.17 2.4408 133.144 -19.299 -2.7252 100.5 -25.31 5.1 -4. dHTTP3- C10H14N2O14P3-3 dHTTP3- C(10)H(14)N(2)O(14)P(3)-(3) ref:PC2 27.Dec.16 -770445. -951424. 90.66 2.4915 143.330 -19.535 -3.1463 173.5 -26.6 5.1 -3. d+H2TTP3- C10H15N2O14P3-2 d+H2TTP3- C(10)H(15)N(2)O(14)P(3)-(2) ref:PC2 27.Dec.16 -776645. -955324. 98.38 2.4888 142.797 -19.523 -3.1242 213.6 -27.18 4.9 -2. d+H3TTP2- C10H16N2O14P3- d+H3TTP2- C(10)H(16)N(2)O(14)P(3)-(1) ref:PC2 27.Dec.16 -779345. -953824. 112.46 2.5246 149.992 -19.689 -3.4216 272.2 -26.69 4.8 -1. d+H4TTP- C10H17N2O14P3 d+H4TTP- C(10)H(17)N(2)O(14)P(3)+(0) ref:PC2 27.Dec.16 -781370. -954020. 118.6 2.5405 153.186 -19.764 -3.5537 325.5 -26.45 4.7 0. dUTP4- C9H11N2O14P3-4 dUTP4- C(9)H(11)N(2)O(14)P(3)-(4) ref:PC2 27.Dec.16 -758514. -943062. 46.09 2.3886 122.656 -19.055 -2.2916 89.57 -27.33 5.2 -4. dHUTP3- C9H12N2O14P3-3 dHUTP3- C(9)H(12)N(2)O(14)P(3)-(3) ref:PC2 27.Dec.16 -768914. -941172. 87.31 2.4393 132.841 -19.292 -2.7127 162.6 -28.66 5.2 -3. d+H2UTP3- C9H13N2O14P3-2 d+H2UTP3- C(9)H(13)N(2)O(14)P(3)-(2) ref:PC2 27.Dec.16 -775114. -945072. 95.02 2.4367 132.309 -19.279 -2.6907 203.5 -29.52 5.0 -2. d+H3UTP2- C9H14N2O14P3- d+H3UTP2- C(9)H(14)N(2)O(14)P(3)-(1) ref:PC2 27.Dec.16 -777814. -943572. 109.11 2.4720 139.411 -19.444 -2.9842 262.2 -29.07 4.9 -1. d+H4UTP- C9H15N2O14P3 d+H4UTP- C(9)H(15)N(2)O(14)P(3)+(0) ref:PC2 27.Dec.16 -779850. -940671. 125.67 2.4888 142.790 -19.522 -3.1239 315.8 -28.65 4.8 0. METHANETHIOL,AQ CH3SH methanethiol C(1)H(4)S(1)+(0) ref:SR04 07.Dec.07 -1840. -11650. 38.60 8.5523 23.5100 -25.8188 -3.7509 62.0673 -5.5753 -0.8704 0. ETHANETHIOL,AQ C2H5SH ethanethiol C(2)H(6)S(1)+(0) ref:SR04 07.Dec.07 -1100. -17820. 45.50 10.7143 28.3927 -26.8467 -3.9528 80.0173 -3.879 -0.8543 0. N-PROPANETHIOL,AQ C3H7SH n-propanethiol C(3)H(8)S(1)+(0) ref:SR04 07.Dec.07 1380. -23320. 53.90 12.8901 33.3639 -28.1086 -4.1583 97.9674 -2.2323 -0.8382 0. N-BUTANETHIOL,AQ C4H9SH n-butanethiol C(4)H(10)S(1)+(0) ref:SR04 07.Dec.07 3560. -28630. 61.30 15.0522 38.2464 -29.177 -4.3601 115.9174 0.536 -0.8220 0. N-PENTANETHIOL,AQ C5H11SH n-pentanethiol C(5)H(12)S(1)+(0) ref:SR04 07.Dec.07 6150. -34530. 66.60 17.2279 43.1557 -30.2409 -4.5631 133.8675 1.1112 -0.8059 0. N-HEXANETHIOL,AQ C6H13SH n-hexanethiol C(6)H(14)S(1)+(0) ref:SR04 07.Dec.07 7930. -40200. 73.30 19.3900 48.1004 -31.4671 -4.7675 151.8175 2.8073 -0.7898 0. N-HEPTANETHIOL,AQ C7H15SH n-heptanethiol C(7)H(16)S(1)+(0) ref:SR04 07.Dec.07 9980. -45870. 80.00 21.5657 53.0097 -32.5313 -4.9704 169.7675 4.4542 -0.7737 0. N-OCTANETHIOL,AQ C8H17SH n-octanethiol C(8)H(18)S(1)+(0) ref:SR04 07.Dec.07 12030. -51540. 86.70 23.7278 57.89 -33.5994 -5.1723 187.7176 6.1503 -0.7576 0. N-NONANETHIOL,AQ C9H19SH n-nonanethiol C(9)H(20)S(1)+(0) ref:SR04 07.Dec.07 14080. -57210. 93.40 25.8899 62.8369 -34.8256 -5.3767 205.6676 7.7972 -0.7415 0. N-DECANETHIOL,AQ C10H21SH n-decanethiol C(10)H(22)S(1)+(0) ref:SR04 07.Dec.07 16130. -62880. 100.10 28.0656 67.7462 -35.8899 -5.5796 223.6177 9.4938 -0.7253 0. N-UNDECANETHIOL,AQ C11H23SH n-undecanethiol C(11)H(24)S(1)+(0) ref:SR04 07.Dec.07 18180. -68550. 106.80 30.2277 72.6287 -36.9579 -5.7815 241.5677 11.1407 -0.7092 0. N-DODECANETHIOL,AQ C12H25SH n-dodecanethiol C(12)H(26)S(1)+(0) ref:SR04 07.Dec.07 20230. -74220. 113.5 32.4 77.6 -38.18 -5.987 259.52 12.837 -0.6931 0. XYLOSE,AQ C5H10O6 XYLOSE C(5)H(10)O(5)+(0) ref:G19 13.Nov.07 -179370. -249942. 48.73 22.6 5.016 4.78 -2.77 90.92 -17.6 0.1672 0. ARABINOSE,AQ C5H10O7 ARABINOSE C(5)H(10)O(5)+(0) ref:G19 13.Nov.07 -177400. -249476. 43.67 22.5 4.92 3.99 -3.49 93.76 -18.4 0.1672 0. LYXOSE,AQ C5H10O8 LYXOSE C(5)H(10)O(5)+(0) ref:G19 13.Nov.07 -179050. -250193. 47.1 22.7 5.493 1.8 -3.11 93.93 -18. 0.1672 0. XYLULOSE,AQ C5H10O9 XYLULOSE C(5)H(10)O(5)+(0) ref:G19 13.Nov.07 -178340. -246096. 58.15 22.3 5.971 5.33 -3.6 102.8 -18. 0.1672 0. RIBULOSE,AQ C5H10O5 RIBULOSE C(5)H(10)O(5)+(0) ref:G19 13.Nov.07 -175900. -244512. 55.28 22.3 5.971 5.33 -3.6 102.8 -18. 0.1672 0. GLUCOSE,AQ C6H12O6 GLUCOSE C(6)H(12)O(6)+(0) ref:G19 13.Nov.07 -218910. -301676. 64.85 25.53 6.831 12.4 -4.88 89.72 -7.89 0.215 0. MANNOSE,AQ C6H12O6 MANNOSE C(6)H(12)O(6)+(0) ref:G19 13.Nov.07 -217740. -300832. 63.79 26.84 5.446 1.7 -2.75 91.33 -11.3 0.215 0. GALACTOSE,AQ C6H12O6 GALACTOSE C(6)H(12)O(6)+(0) ref:G19 13.Nov.07 -217240. -300005. 64.92 26.72 4.825 2.68 -2.96 99.71 -11.1 0.215 0. FRUCTOSE,AQ C6H12O6 FRUCTOSE C(6)H(12)O(6)+(0) ref:G19 13.Nov.07 -218820. -301004. 66.83 25.86 7.5 8.99 -6.05 107.4 -17.9 0.215 0. SORBOSE,AQ C6H12O6 SORBOSE C(6)H(12)O(6)+(0) ref:G19 13.Nov.07 -217970. -301941. 60.85 25.86 7.5 8.99 -6.05 107.4 -17.9 0.215 0. MgAMP MgC10H12N5O7P MgAMP Mg(1)C(10)H(12)N(5)O(7)P(1)+(0) ref:PC3 27.Dec.16 -359730. -497816. 41.68 2.3212 109.107 -18.7412 -1.7315 191.66 -18.26 4.3 0. MgADP- MgC10H12N5O10P2- MgADP- Mg(1)C(10)H(12)N(5)O(10)P(2)-(1) ref:PC3 27.Dec.16 -567524. -730932. 55.74 2.4109 127.142 -19.1595 -2.4771 175.24 -3.896 3.1 -1. MgHADP MgC10H13N5O10P2 MgHADP Mg(1)C(10)H(13)N(5)O(10)P(2)+(0) ref:PC3 27.Dec.16 -574465. -731642. 76.53 2.4625 137.497 -19.3997 -2.9051 244.57 -19.38 4.8 0. Mg2ADP+ Mg2C10H12N5O10P2+ Mg2ADP+ Mg(2)C(10)H(12)N(5)O(10)P(2)+(1) ref:PC3 27.Dec.16 -678301. -839030. 41.30 2.3411 113.105 -18.8340 -1.8970 166.84 -1.399 0.50 1. MgATP-2 MgC10H12N5O13P3-2 MgATP-2 Mg(1)C(10)H(12)N(5)O(13)P(3)-(2) ref:PC3 27.Dec.16 -773609. -966279. 56.60 2.4503 135.084 -19.3437 -2.8054 256.02 -26.10 5.7 -1. MgHATP- MgC10H13N5O13P3- MgHATP- Mg(1)C(10)H(13)N(5)O(13)P(3)-(1) ref:PC3 27.Dec.16 -780994. -965191. 85.01 2.5012 145.270 -19.5800 -3.2266 315.61 -25.57 5.7 -1. MgH2ATP MgC10H14N5O13P3 MgH2ATP Mg(1)C(10)H(14)N(5)O(13)P(3)+(0) ref:PC3 27.Dec.16 -786200. -970480. 84.73 2.4935 143.766 -19.5451 -3.1642 362.60 -24.12 5.0 0. Mg2ATP Mg2C10H12N5O13P3 Mg2ATP Mg(2)C(10)H(12)N(5)O(13)P(3)+(0) ref:PC3 27.Dec.16 -884603. -1072753. 48.33 2.4505 135.089 -19.3439 -2.8057 310.30 -23.11 6.5 0. H2NicMPred C11H17N2O8P H2NicMPred C(11)H(17)N(2)O(8)P(1)+(0) ref:PC3 27.Dec.16 -329625. -462127. 87.88 2.4409 133.1706 -19.299 -2.7263 144.9 -16.01 2.9 0. HNicMP-red C11H16N2O8P- HNicMP-red C(11)H(16)N(2)O(8)P(1)-(1) ref:PC3 27.Dec.16 -324424. -457827. 84.87 2.4472 134.4331 -19.328 -2.7784 149.5 -18.76 3.3 -1. NicMP2-red C11H15N2O8P-2 NicMP2-red C(11)H(15)N(2)O(8)P(1)-(2) ref:PC3 27.Dec.16 -316226. -458666. 54.54 2.3604 116.9948 -18.924 -2.058 91.85 -16.40 3.3 -2. H2NicMP+ox C11H16N2O8P+ H2NicMP+ox C(11)H(16)N(2)O(8)P(1)+(1) ref:PC3 27.Dec.16 -334995. -455067. 98.35 2.4413 133.2429 -19.301 -2.7292 143.2 -18.88 2.9 1. HNicMPox C11H15N2O8P HNicMPox C(11)H(15)N(2)O(8)P(1)+(0) ref:PC3 27.Dec.16 -329794. -450767. 95.32 2.4476 134.5054 -19.330 -2.7815 147.9 -21.63 3.3 0. NicMP-ox C11H14N2O8P- NicMP-ox C(11)H(14)N(2)O(8)P(1)-(1) ref:PC3A 27.Dec.16 -323719. -451606. 72.65 2.3608 117.0671 -18.926 -2.0606 90.20 -19.27 3.3 -1. H2NADred C21H29N7O14P2 H2NADred C(21)H(29)N(7)O(14)P(2)+(0) ref:PC3 27.Dec.16 -529740. -780727. 163.0 -2.4077 248.0631 -40.256 -1.9178 325.3 -29.71 5.0 0. HNAD-red C21H28N7O14P2- HNAD-red C(21)H(28)N(7)O(14)P(2)-(1) ref:PC3 27.Dec.16 -527641. -782627. 149.6 -2.5760 247.6556 -40.103 -1.9009 326.5 -34.06 6.7 -1. NAD2-red C21H27N7O14P2-2 NAD2-red C(21)H(27)N(7)O(14)P(2)-(2) ref:PC3 27.Dec.16 -524441. -783126. 137.2 -2.6090 247.5731 -40.067 -1.8975 331.3 -38.10 8.4 -2. H2NAD+ox C21H28N7O14P2+ H2NAD+ox C(21)H(28)N(7)O(14)P(2)+(1) ref:PC3 27.Dec.16 -535110. -773666. 173.5 -2.4073 248.1355 -40.258 -1.9208 323.6 -32.58 5.0 1. HNADox C21H27N7O14P2 HNADox C(21)H(27)N(7)O(14)P(2)+(0) ref:PC3 27.Dec.16 -533009. -775566. 160.0 -2.5755 247.7278 -40.105 -1.9039 324.8 -36.95 6.7 0. NAD-ox C21H26N7O14P2- NAD-ox C(21)H(26)N(7)O(14)P(2)-(1) ref:PC3 27.Dec.16 -529811. -776066. 147.6 -2.6085 247.6456 -40.069 -1.9005 329.6 -40.97 8.4 -1. R5P C5H11O8P R5P C(5)H(11)O(8)P(1)+(0) ref:PC3 27.Dec.16 -391032. -487032. 62.50 6.7071 69.0989 -22.004 -0.0776 118.1 -16.24 -0.6 0. R5P- C5H10O8P-1 R5P- C(5)H(10)O(8)P(1)-(1) ref:PC3 27.Dec.16 -388074. -488932. 46.08 4.9219 64.7401 -20.291 0.1026 114.2 -22.47 0.9 -1. R5P2- C5H9O8P-2 R5P2- C(5)H(9)O(8)P(1)-(2) ref:PC3 27.Dec.16 -378243. -487925. 16.49 2.0659 57.7664 -17.550 0.3909 102.9 -32.91 2.96 -2. H4NADPred C21H30N7O17P3 H4NADPred C(21)H(30)N(7)O(17)P(3)+(0) ref:PC3 27.Dec.16 -741035. -1020626. 166.0 -23.9546 324.5229 -24.3054 -7.4223 308.75 -13.13 4.3 0. H3NADP-red C21H29N7O17P3- H3NADP-red C(21)H(29)N(7)O(17)P(3)-(1) ref:PC3 27.Dec.16 -738934. -1022526. 152.6 -24.1228 324.1152 24.1525 -7.4056 309.89 -17.49 5.7 -1. H2NADP2-red C21H28N7O17P3-2 H2NADP2-red C(21)H(28)N(7)O(17)P(3)-(2) ref:PC3 27.Dec.16 -735734. -1023026. 140.2 -24.1558 324.0330 24.1164 -7.4020 314.56 -21.52 7.6 -2. HNADP3-red C21H27N7O17P3-3 HNADP3-red C(21)H(27)N(7)O(17)P(3)-(3) ref:PC3 27.Dec.16 -732775. -1024926. 123.9 -25.9410 319.6740 -22.403 -7.2218 310.61 -27.75 9.1 -3. NADP4-red C21H26N7O17P3-4 NADP4-red C(21)H(26)N(7)O(17)P(3)-(4) ref:PC3 27.Dec.16 -722945. -1023922. 94.31 -28.7971 312.7003 -19.6622 -6.9336 299.31 -38.19 11. -4. H4NADP+ox C21H29N7O17P3+ H4NADP+ox C(21)H(29)N(7)O(17)P(3)+(1) ref:PC3 27.Dec.16 -747684. -1012369. 184.8 -23.9541 324.5951 -24.3074 -7.4254 307.10 -16.00 4.3 1. H3NADPox C21H28N7O17P3 H3NADPox C(21)H(28)N(7)O(17)P(3)+(0) ref:PC3 27.Dec.16 -745586. -1014269. 171.4 -24.1226 324.1876 -24.1546 -7.4085 308.25 -20.36 5.7 0. H2NADP-ox C21H27N7O17P3- H2NADP-ox C(21)H(27)N(7)O(17)P(3)-(1) ref:PC3 27.Dec.16 -742385. -1014768. 159.0 -24.1554 324.1052 -24.1183 -7.4051 312.88 -24.38 7.6 -1. HNADP2-ox C21H26N7O17P3-2 HNADP2-ox C(21)H(26)N(7)O(17)P(3)-(2) ref:PC3 27.Dec.16 -739424. -1016668. 142.7 -25.9405 319.7464 -22.4052 -7.2249 308.96 -30.64 9.1 -2. NADP3-ox C21H25N7O17P3-3 NADP3-ox C(21)H(25)N(7)O(17)P(3)-(3) ref:PC3 27.Dec.16 -729596. -1015662. 113.1 -28.7966 312.7727 -19.425 -6.9367 297.97 -41.06 11. -3. [Ala],aq CH3 [Ala],aq C(1)H(3)+(0) REF:PC1 25.Aug.06 -3936. -13290. 16.85 5.43 3.6 4.39 -1.92 27.9 3.6 -0.05 0. [Arg],aq C4H10N3 [Arg],aq C(4)H(10)N(3)+(0) REF:PC1 25.Aug.06 31624. -20730. 54.75 18.08 13.39 50.81 -10.09 73.2 -1.9 -0.53 0. [Arg+],aq C4H11N3+ [Arg+],aq C(4)H(11)N(3)+(1) REF:PC1 25.Aug.06 14943. -35670. 60.59 22.25 2.08 2.69 -3.38 82.2 1. 0.5 0. [Asn],aq C2H4NO [Asn],aq C(2)H(4)N(1)O(1)+(0) REF:PC1 25.Aug.06 -40615. -63490. 35.9 10.36 4.23 0.99 -3.04 34.9 -1.1 -0.02 0. [Asp],aq C2H3O2 [Asp],aq C(2)H(3)O(2)+(0) REF:PC1 25.Aug.06 -87635. -107130. 33.24 9.49 4.91 -9.39 -0.46 36.5 -1.3 -0.06 0. [Asp-],aq C2H2O2- [Asp-],aq C(2)H(2)O(2)-(1) REF:PC1 25.Aug.06 -82293. -105330. 21.36 7.49 7.63 7.34 -4.6 34.7 -4.7 2.24 0. [Cys],aq CH3S [Cys],aq C(1)H(3)S(1)+(0) REF:PC1 25.Aug.06 4545. -4860. 24.34 8.67 4.26 6.54 -3.2 38.2 5. -0.08 0. [Cys-],aq CH2S- [Cys-],aq C(1)H(2)S(1)-(1) REF:PC1 25.Aug.06 15950. 3770. 15.03 4.96 6.97 9.58 -1.94 39.4 1.1 2.25 0. [Gln],aq C3H6NO [Gln],aq C(3)H(6)N(1)O(1)+(0) REF:PC1 25.Aug.06 -41404. -72650. 40.43 13.75 5.44 2.67 -3.46 47. -0.8 -0.05 0. [Glu],aq C3H5O2 [Glu],aq C(3)H(5)O(2)+(0) REF:PC1 25.Aug.06 -88177. -115610. 39.22 12.83 6.09 3.78 -4.07 43.6 0.6 -0.08 0. [Glu-],aq C3H4O2- [Glu-],aq C(3)H(4)O(2)-(1) REF:PC1 25.Aug.06 -82337. -114940. 21.88 11.02 8.82 8.09 -5.25 26. 2.8 2.42 0. [Gly],aq H [Gly],aq H(1)+(0) REF:PC1 25.Aug.06 -6075. -5570. 17.31 1.83 2.57 1.22 -1.27 6.9 2.2 0. 0. [His],aq C4H5N2 [His],aq C(4)H(5)N(2)+(0) REF:PC1 25.Aug.06 36456. 11010. 44.02 14.85 6.66 4.75 -4.28 60. -0.7 0.04 0. [His+],aq C4H6N2+ [His+],aq C(4)H(6)N(2)+(1) REF:PC1 25.Aug.06 28175. 3960. 48.15 17.17 -1.54 -3.65 -1.3 66.4 -1.4 0.27 0. [Ile],aq C4H9 [Ile],aq C(4)H(9)+(0) REF:PC1 25.Aug.06 2886. -32390. 27.72 15.02 8.41 15.39 -5.99 78.1 7. -0.14 0. [Leu],aq C4H9 [Leu],aq C(4)H(9)+(0) REF:PC1 25.Aug.06 675. -34390. 28.43 15.21 9.37 17.16 -6.6 81.1 7.3 -0.14 0. [Lys],aq C4H10N [Lys],aq C(4)H(10)N(1)+(0) REF:PC1 25.Aug.06 5657. -37650. 39.3 15.09 10.16 21.66 -7.76 65. -0.3 -0.16 0. [Lys+],aq C4H11N+ [Lys+],aq C(4)H(11)N(1)+(1) REF:PC1 25.Aug.06 -8014. -51160. 39.84 19.15 0.35 1.7 -2.22 73.6 2.6 0.98 0. [Met],aq C3H7S [Met],aq C(3)H(7)S(1)+(0) REF:PC1 12.Sep.11 7911. -16001. 40.38 15.48 8.76 10.82 -6. 63.7 4. -0.1 0. [Phe],aq C7H7 [Phe],aq C(7)H(7)+(0) REF:PC1 25.Aug.06 35444. 10310. 34.62 18.8 10.66 16.57 -7.61 86.5 4.1 -0.11 0. [Pro],aq C3H5 [Pro],aq C(3)H(5)+(0) REF:PC1 25.Aug.06 11314. -4890. 27.85 9.92 6.73 9.11 -3.91 42. 1.1 -0.09 0. [Ser],aq CH3O [Ser],aq C(1)H(3)O(1)+(0) REF:PC1 25.Aug.06 -39054. -53210. 25.26 6.22 2.59 1.1 -1.72 26.9 1.2 -0.05 0. [Thr],aq C2H5O [Thr],aq C(2)H(5)O(1)+(0) REF:PC1 25.Aug.06 -34956. -59730. 22.25 9.47 4.69 6.1 -3.1 43.9 3.5 -0.12 0. [Trp],aq C9H8N [Trp],aq C(9)H(8)N(1)+(0) REF:PC1 25.Aug.06 58053. 21620. 37.98 24.44 11.07 12.01 -7.59 95.2 2.8 -0.08 0. [Tyr],aq C7H7O [Tyr],aq C(7)H(7)O(1)+(0) REF:PC1 25.Aug.06 -6924. -38530. 37.43 20.59 10.35 5.59 -6.81 84.6 -1.8 -0.14 0. [Tyr-],aq C7H6O- [Tyr-],aq C(7)H(6)O(1)-(1) REF:PC1 25.Aug.06 5495. -30210. 23.68 16.87 12.35 13.65 -5.82 87.4 -5.4 2.55 0. [Val],aq C3H7 [Val],aq C(3)H(7)+(0) REF:PC1 25.Aug.06 -456. -27210. 23.7 11.88 6.34 11.81 -4.35 62.2 6.3 -0.11 0. [AABB],aq C2H4NO2 [AABB],aq C(2)H(4)N(1)O(2)+(0) REF:PC1 25.Aug.06 -84875. -119210. 21.98 9.47 -1.86 2.77 -1.77 21.6 -10.6 0.23 0. [AABB+],aq C2H5NO2+ [AABB+],aq C(2)H(5)N(1)O(2)+(1) REF:PC1 25.Aug.06 -88003. -119580. 31.23 11.5 -4.58 -13.96 2.37 42.1 -4. 0.59 0. [AABB-],aq C2H3NO2- [AABB-],aq C(2)H(3)N(1)O(2)-(1) REF:PC1 25.Aug.06 -71967. -108690. 13.97 13.2 0.37 -18.69 0.15 68.7 -17.7 2.83 0. [UPBB],aq C2H2NO [UPBB],aq C(2)H(2)N(1)O(1)+(0) REF:PC1 25.Aug.06 -21436. -45220. 1.62 8.1 -3.75 -6.73 1.13 11.2 -7.5 0.05 0. [-CH2-],aq CH2 [-CH2-],aq C(1)H(2)+(0) REF:PC1 25.Aug.06 2240. -5670. 6.07 3.49 2.15 3.09 -1.7 16. 2.3 0. 0. [-CH3],aq CH3 [-CH3],aq C(1)H(3)+(0) REF:PC1 25.Aug.06 -2190. -12460. 13.78 5.55 3.6 3.96 -1.92 31.5 1.9 -0.05 0. [-CHCH3-],aq C2H4 [-CHCH3-],aq C(2)H(4)+(0) REF:PC1 25.Aug.06 3470. -12480. 11.71 6.2 3.62 10.12 -2.98 30.1 4.4 -0.09 0. [-CH2NH2],aq CH4N [-CH2NH2],aq C(1)H(4)N(1)+(0) REF:PC1 31.Aug.06 7040. -12430. 21.44 5.55 3.71 9.49 -2.66 25.9 -2.5 -0.19 0. [-CH2OH],aq CH3O [-CH2OH],aq C(1)H(3)O(1)+(0) REF:PC1 25.Aug.06 -41530. -56790. 21.57 5.86 2.59 3.03 -1.72 26.2 0.9 -0.05 0. [-CONH2],aq CH2NO [-CONH2],aq C(1)H(2)N(1)O(1)+(0) REF:PC1 25.Aug.06 -46550. -61420. 30.14 7.02 1.14 -5.03 -0.06 14.5 -4.9 -0.05 0. [-COOH],aq CHO2 [-COOH],aq C(1)H(1)O(2)+(0) REF:PC1 25.Aug.06 -92570. -104380. 26.41 5.82 1.79 -2.4 -0.67 12.9 -4.1 -0.08 0. [-C6H5],aq C6H5 [-C6H5],aq C(6)H(5)+(0) REF:PC1 25.Aug.06 31660. 15170. 31.02 15.33 8.51 13.47 -5.91 70.4 1.8 -0.11 0. [di.corr],aq C [di.corr],aq C(1)+(0) REF:PC1 25.Aug.06 0. 0. 0. 0.06 -1.48 -0.05 2.32 -0.1 -6.7 -0.02 0. CITRIC-ACID,AQ C6H8O7 CIT,(aq) C(6)H(8)O(7) ref:CS16 18.APR.14 -297180. -364527. 78.89 17.2019 32.2622 -2.7285 -4.1127 96.4300 -11.570 -0.0600 0. H2-CITRATE- C6H7O7- H2CIT- C(6)H(7)O(7)-(1) ref:CS16 18.APR.14 -292912. -363530. 67.92 16.3576 30.3484 -2.2931 -4.0336 89.4000 -14.120 1.5000 -1. H-CITRATE-2 C6H6O7-2 HCIT-2 C(6)H(6)O(7)-(2) ref:CS16 18.APR.14 -286417. -362947. 48.09 15.1704 27.6579 -1.6828 -3.9224 73.1400 -21.060 2.4800 -2. CITRATE-3 C6H5O7-3 CIT-3 C(6)H(5)O(7)-(3) ref:CS16 18.APR.14 -277690. -363750. 16.13 12.9466 22.6175 -0.5371 -3.7140 31.5000 -24.410 2.7500 -3. CIS-ACONITIC-ACID,AQ C6H6O6 CIS-ACON,(aq) C(6)H(6)O(6) ref:CS16 18.APR.14 -236200. -291400. 63.9 16.5766 30.8449 -2.4072 -4.0541 59.7379 1.3622 -0.1640 0. H2-CIS-ACONITATE- C6H5O7- H2CIS-ACON C(6)H(5)O(6)-(1) ref:CS16 18.APR.14 -233600. -290480. 58.2 15.4873 28.3760 -1.8452 -3.9521 51.8298 -3.6503 0.7477 -1. H-CIS-ACONITATE-2 C6H4O6-2 HCIS-ACON-2 C(6)H(4)O(6)-(2) ref:CS16 18.APR.14 -227700. -289900. 40.4 14.6306 26.4342 -1.4046 -3.8718 30.3757 -4.1266 2.6010 -2. CIS-ACONITATE-3 C6H3O6-3 CIS-ACON-3 C(6)H(3)O(6)-(3) ref:CS16 18.APR.14 -218970. -290700. 8.4 13.0954 22.9544 -0.6139 -3.7279 -0.2807 -4.7435 4.6843 -3. ISOCITRIC-ACID,AQ C6H8O7 ISOCIT,(aq) C(6)H(8)O(7) ref:CS16 18.APR.14 -295880. -363960. 76.4 17.3743 32.6530 -2.8170 -4.1289 68.8768 2.3996 -0.0820 0. H2-ISOCITRATE- C6H7O7- H2ISOCIT- C(6)H(7)O(7)-(1) ref:CS16 18.APR.14 -291390. -362960. 64.7 16.2126 30.0199 -2.2197 -4.0200 61.1741 -3.5230 0.6493 -1. H-ISOCITRATE-2 C6H6O7-2 HISOCIT-2 C(6)H(6)O(7)-(2) ref:CS16 18.APR.14 -284960. -362380. 45.1 15.3672 28.1034 -1.7830 -3.9408 39.9770 -3.9993 2.5298 -2. ISOCITRATE-3 C6H5O7-3 ISOCIT-3 C(6)H(5)O(7)-(3) ref:CS16 18.APR.14 -276230. -363180. 13.1 13.8316 24.6230 -0.9928 -3.7969 9.3108 -4.6163 4.6132 -3. A-KETOGLUTARIC-ACID,AQ C5H6O5 A-KET,(aq) C(5)H(6)O(5) ref:CS16 18.APR.14 -201800. -245700. 76.1 14.8287 26.8831 -1.5061 -3.8903 41.2055 -1.0189 -0.0840 0. H-A-KETOGLUTARATE- C5H5O5- HA-KET- C(5)H(5)O(5)-(1) ref:cs16 18.APR.14 -198800. -242300. 77.1 14.1054 25.2437 -1.1337 -3.8226 15.3765 -4.0709 0.4615 -1. A-KETOGLUTARATE-2 C5H4O5-2 A-KET-2 C(5)H(4)O(5)-(2) ref:CS16 18.APR.14 -191800. -240400. 60.1 13.9562 24.9058 -1.0570 -3.8086 -19.3472 -4.7108 2.3026 -2. FUMARIC-ACID,AQ C4H4O4 FUM,(aq) C(4)H(4)O(4) ref:CS16 18.APR.14 -154820. -186260. 60.62 12.3542 21.2748 -0.2318 -3.6585 45.9510 -0.3174 -0.1860 0. H-FUMARATE- C4H3O4- HFUM- C(4)H(3)O(4)-(1) ref:CS16 18.APR.14 -150600. -186150. 46.83 11.0637 18.3498 0.4327 -3.5376 26.4785 -3.9848 0.9199 -1. FUMARATE-2 C4H2O4-2 FUM-2 C(4)H(2)O(4)-(2) ref:CS16 18.APR.14 -144320. -186830. 23.48 9.9248 15.7683 1.0191 -3.4309 -7.3722 -4.6247 2.8572 -2. MALIC-ACID,AQ C4H6O5 MAL,(aq) C(4)H(6)O(5) ref:CS16 18.APR.14 -213530. -259310. 68.21 12.9644 22.6577 -0.5461 -3.7157 53.9427 0.6143 -0.1360 0. H-MALATE- C4H5O5- HMAL- C(4)H(5)O(5)-(1) ref:CS16 18.APR.14 -208810. -258610. 54.75 12.3867 21.3482 -0.2490 -3.6615 34.5541 -3.8709 0.8000 -1. MALATE-2 C4H4O4-2 MAL-2 C(4)H(4)O(5)-(2) ref:CS16 18.APR.14 -201860. -258890. 30.48 12.2779 21.1017 -0.1928 -3.6513 0.8264 -4.5108 2.7512 -2. OXALOACETIC-ACID,AQ C4H4O5 OXLAC,(aq) C(4)H(4)O(5) ref:CS16 18.APR.14 -200000. -235100. 72.9 12.5492 21.7168 -0.3324 -3.6768 32.3818 -2.0859 -0.1050 0. H-OXALOACETATE- C4H3O5- HOXLAC- C(4)H(3)O(5)-(1) ref:CS16 18.APR.14 -196600. -231300. 74.0 11.8516 20.1357 0.0269 -3.6114 5.2703 -4.2017 0.5084 -1. OXALOACETATE-2 C4H2O5-2 OXLAC-2 C(4)H(2)O(5)-(2) ref:CS16 18.APR.14 -190600. -230300. 57.2 11.7014 19.7949 0.1041 -3.5973 -29.4812 -4.8417 2.3465 -2. PYRUVIC-ACID,AQ C3H4O3 PYRUV,(aq) C(3)H(4)O(3) ref:CS16 18.APR.14 -117000. -140300. 62.1 10.5381 17.1584 0.7032 -3.4883 37.4903 -1.3746 -0.1760 0. PYRUVATE- C3H3O3- HPYRUV- C(3)H(3)O(3)-(1) ref:CS16 18.APR.14 -113600. -137400. 60.4 9.0836 13.8620 1.4526 -3.3521 11.2428 -4.1508 0.7144 -1. H4SiO4,aq H4SiO4(0) H4SiO4(aq) Si(1)O(4)H(4)+(0) ref:Stef01 Dec.2001 -312920. -348676. 45.100 18.7299 -21.2600 18.6200 -1.2001 58.0306 -20.7899 0.0869 0. Ti(OH)4,aq Ti(OH)4(0) Ti(OH)4(aq) Ti(1)O(4)H(4)+(0) ref:Stef01 Dec.2001 -313690. -361331. 5.239 7.3669 10.2101 1.1530 -3.2010 51.2763 -1.2765 0.0150 0. S3- S3(-1) S3- S(3)-(1) ref:Pkr15 23.Jan.15 13160. 10840. 28.600 2.5000 19.9000 9.2000 -3.6000 50.2000 9.6000 0.8000 -1. LaF+2,Mgd LaF+2 LaF+2 La(1)F(1)+(2) ref:Mig09 10.Jan.15 -236290. -000000. -28.9 -2.6763 -14.3160 11.3770 -2.1872 42.7211 4.8321 1.5259 2. LaCl+2,Mgd LaCl+2 LaCl+2 La(1)Cl(1)+(2) ref:Mig09 10.Jan.15 -196390. -000000. -27.49 -0.0557 -7.9173 8.8619 -2.4517 17.7012 -3.7964 1.5045 2. LaCl2+,Mgd LaCl2+ LaCl2+ La(1)Cl(2)+(1) ref:Mig09 10.Jan.15 -227450. -000000. -2.02 2.9168 -0.6596 6.0093 -2.7517 6.6097 -4.7029 0.5747 1. CeF+2,Mgd CeF+2 CeF+2 Ce(1)F(1)+(2) ref:Mig09 10.Jan.15 -234190. -000000. -24.92 -3.5448 -16.4364 12.2104 -2.0995 34.4101 2.1345 1.4656 2. CeCl+2,Mgd CeCl+2 CeCl+2 Ce(1)Cl(1)+(2) ref:Mig09 10.Jan.15 -193910. -000000. -18.59 -0.9537 -10.1099 9.7237 -2.3611 2.6518 -8.5997 1.3697 2. CeCl2+,Mgd CeCl2+ CeCl2+ Ce(1)Cl(2)+(1) ref:Mig09 10.Jan.15 -224990. -000000. 9.64 1.9073 -3.1244 6.9781 -2.6498 -21.9709 -14.0772 0.3982 1. PrF+2,Mgd PrF+2 PrF+2 Pr(1)F(1)+(2) ref:Mig09 10.Jan.15 -235200. -000000. -25.400 -3.2382 -15.6879 11.9162 -2.1305 32.1968 1.3417 1.4730 2. PrCl+2,Mgd PrCl+2 PrCl+2 Pr(1)Cl(1)+(2) ref:Mig09 10.Jan.15 -194950. -000000. -22.46 -0.6264 -9.3107 9.4096 -2.3941 12.6813 -5.2997 1.4284 2. PrCl2+,Mgd PrCl2+ PrCl2+ Pr(1)Cl(2)+(1) ref:Mig09 10.Jan.15 -225970. -000000. 1.82 2.2914 -2.1866 6.6095 -2.6886 -2.3592 -7.6362 0.5166 1. NdF+2,Mgd NdF+2 NdF+2 Nd(1)F(1)+(2) ref:Mig09 10.Jan.15 -233150. -000000. -26.48 -3.3812 -16.0371 12.0534 -2.1160 34.2449 2.0023 1.4892 2. NdCl+2,Mgd NdCl+2 NdCl+2 Nd(1)Cl(1)+(2) ref:Mig09 10.Jan.15 -192950. -000000. -24.08 -0.7762 -9.6522 9.5438 -2.3800 9.3305 -6.5423 1.4530 2. NdCl2+,Mgd NdCl2+ NdCl2+ Nd(1)Cl(2)+(1) ref:Mig09 10.Jan.15 -224000. -000000. -1.36 2.1440 -2.5465 6.7509 -2.6737 -8.8885 -10.0582 0.5647 1. SmF+2,Mgd SmF+2 SmF+2 Sm(1)F(1)+(2) ref:Mig09 10.Jan.15 -232090. -000000. -27.08 -3.2108 -15.6210 11.8899 -2.1332 16.6719 -4.1344 1.4983 2. SmCl+2,Mgd SmCl+2 SmCl+2 Sm(1)Cl(1)+(2) ref:Mig09 10.Jan.15 -191390. -000000. -25.64 -0.5918 -9.2262 9.3764 -2.3976 9.4219 -6.5851 1.4765 2. SmCl2+,Mgd SmCl2+ SmCl2+ Sm(1)Cl(2)+(1) ref:Mig09 10.Jan.15 -222430. -000000. -3.21 2.3393 -2.0696 6.5635 -2.6934 -8.8795 -10.1437 0.5927 1. EuF+2,Mgd EuF+2 EuF+2 Eu(1)F(1)+(2) ref:Mig09 10.Jan.15 -210450. -000000. -28.85 -3.0953 -15.3390 11.7791 -2.1449 13.5854 -5.2922 1.5251 2. EuCl+2,Mgd EuCl+2 EuCl+2 Eu(1)Cl(1)+(2) ref:Mig09 10.Jan.15 -169620. -000000. -30.10 -0.4595 -8.9032 9.2495 -2.4109 18.8766 -3.5133 1.5441 2. EuCl2+,Mgd EuCl2+ EuCl2+ Eu(1)Cl(2)+(1) ref:Mig09 10.Jan.15 -200660. -000000. -10.02 2.4959 -1.6871 6.4131 -2.7093 9.3035 -4.1509 0.6958 1. GdF+2,Mgd GdF+2 GdF+2 Gd(1)F(1)+(2) ref:Mig09 10.Jan.15 -231710. -000000. -25.91 -2.9753 -15.0460 11.6639 -2.1570 12.7413 -5.4446 1.4806 2. GdCl+2,Mgd GdCl+2 GdCl+2 Gd(1)Cl(1)+(2) ref:Mig09 10.Jan.15 -190950. -000000. -27.98 -0.3348 -8.5987 9.1298 -2.4235 19.5037 -3.1935 1.5120 2. GdCl2+,Mgd GdCl2+ GdCl2+ Gd(1)Cl(2)+(1) ref:Mig09 10.Jan.15 -221990. -000000. -7.61 2.6340 -1.3499 6.2806 -2.7232 10.7695 -3.5255 0.6593 1. TbF+2,Mgd TbF+2 TbF+2 Tb(1)F(1)+(2) ref:Mig09 10.Jan.15 -232790. -000000. -30.21 -2.9233 -14.9190 11.6140 -2.1622 7.7005 -7.4034 1.5458 2. TbCl+2,Mgd TbCl+2 TbCl+2 Tb(1)Cl(1)+(2) ref:Mig09 10.Jan.15 -191790. -000000. -32.43 -0.2834 -8.4732 9.0804 -2.4287 20.0003 -3.2342 1.5792 2. TbCl2+,Mgd TbCl2+ TbCl2+ Tb(1)Cl(2)+(1) ref:Mig09 10.Jan.15 -222840. -000000. -12.40 2.6916 -1.2094 6.2254 -2.7290 11.1974 -3.6070 0.7319 1. DyF+2,Mgd DyF+2 DyF+2 Dy(1)F(1)+(2) ref:Mig09 10.Jan.15 -232030. -000000. -29.52 -3.0025 -15.1125 11.6900 -2.1543 4.2664 -8.5636 1.5353 2. DyCl+2,Mgd DyCl+2 DyCl+2 Dy(1)Cl(1)+(2) ref:Mig09 10.Jan.15 -191030. -000000. -35.34 -0.3420 -8.6162 9.1367 -2.4228 26.0699 -1.2644 1.6233 2. DyCl2+,Mgd DyCl2+ DyCl2+ Dy(1)Cl(2)+(1) ref:Mig09 10.Jan.15 -222050. -000000. -17.33 2.6363 -1.3444 6.2785 -2.7234 22.9371 0.2368 0.8065 1. HoF+2,Mgd HoF+2 HoF+2 Ho(1)F(1)+(2) ref:Mig09 10.Jan.15 -234580. -000000. -28.53 -3.1464 -15.4638 11.8281 -2.1397 6.6315 -7.6938 1.5203 2. HoCl+2,Mgd HoCl+2 HoCl+2 Ho(1)Cl(1)+(2) ref:Mig09 10.Jan.15 -193750. -000000. -33.16 -0.4913 -8.9808 9.2800 -2.4077 23.6586 -1.9978 1.5903 2. HoCl2+,Mgd HoCl2+ HoCl2+ Ho(1)Cl(2)+(1) ref:Mig09 10.Jan.15 -224770. -000000. -15.26 2.4712 -1.7476 6.4369 -2.7068 18.5635 -1.1932 0.7751 1. ErF+2,Mgd ErF+2 ErF+2 Er(1)F(1)+(2) ref:Mig09 10.Jan.15 -233060. -000000. -32.54 -3.3383 -15.2393 12.0123 -2.1204 5.1506 -8.4013 1.5810 2. ErCl+2,Mgd ErCl+2 ErCl+2 Er(1)Cl(1)+(2) ref:Mig09 10.Jan.15 -192230. -000000. -36.48 -0.6871 -9.4589 9.4679 -2.3880 22.7995 -2.4561 1.6407 2. ErCl2+,Mgd ErCl2+ ErCl2+ Er(1)Cl(2)+(1) ref:Mig09 10.Jan.15 -223270. -000000. -20.65 2.2626 -2.2569 6.6371 -2.6857 16.7094 -2.0874 0.8569 1. TmF+2,Mgd TmF+2 TmF+2 Tm(1)F(1)+(2) ref:Mig09 10.Jan.15 -233080. -000000. -31.84 -3.3423 -15.9420 12.0161 -2.1200 2.8337 -9.1731 1.5705 2. TmCl+2,Mgd TmCl+2 TmCl+2 Tm(1)Cl(1)+(2) ref:Mig09 10.Jan.15 -192250. -000000. -40.31 -0.6665 -9.4087 9.4482 -2.3900 23.3346 -2.4541 1.6987 2. TmCl2+,Mgd TmCl2+ TmCl2+ Tm(1)Cl(2)+(1) ref:Mig09 10.Jan.15 -223290. -000000. -20.20 2.2586 -2.2666 6.6409 -2.6853 16.6521 -2.0854 0.8500 1. YbF+2,Mgd YbF+2 YbF+2 Yb(1)F(1)+(2) ref:Mig09 10.Jan.15 -226300. -000000. -30.41 -3.5804 -16.5233 12.2446 -2.0959 -1.0405 -10.4509 1.5488 2. YbCl+2,Mgd YbCl+2 YbCl+2 Yb(1)Cl(1)+(2) ref:Mig09 10.Jan.15 -185320. -000000. -40.04 -0.8966 -9.9705 9.6690 -2.3668 20.5306 -3.4155 1.6945 2. YbCl2+,Mgd YbCl2+ YbCl2+ Yb(1)Cl(2)+(1) ref:Mig09 10.Jan.15 -216360. -000000. -19.22 1.9985 -2.9017 6.8906 -2.6590 11.1191 -3.9614 0.8351 1. LuF+2,Mgd LuF+2 LuF+2 Lu(1)F(1)+(2) ref:Mig09 10.Jan.15 -232530. -000000. -36.16 -3.6241 -16.6301 12.2865 -2.0915 1.8202 -9.7329 1.6359 2. LuCl+2,Mgd LuCl+2 LuCl+2 Lu(1)Cl(1)+(2) ref:Mig09 10.Jan.15 -191690. -000000. -50.13 -0.9155 -10.0167 9.6871 -2.3649 26.6715 -1.7655 1.8473 2. LuCl2+,Mgd LuCl2+ LuCl2+ Lu(1)Cl(2)+(1) ref:Mig09 10.Jan.15 -222750. -000000. -30.31 1.9757 -2.9572 6.9124 -2.6567 21.9175 -0.7409 1.0031 1. Al+3_TS01 Al(+3) Al+3 Al(1)+(3) ref:TS01 31.Nov.19 -116510.0 -128769.0 -81.203 -3.3984 -16.0789 12.0699 -2.1143 14.4295 -8.8523 2.7403 3. Al(OH)4-_TS01 Al(OH)4(-1) Al(OH)4- Al(1)O(4)H(4)-(1) ref:TS01 31.Nov.19 -312087.0 -359243.3 24.748 8.4938 12.9576 0.6570 -3.3147 55.7265 -11.4047 1.0403 -1. AlOH+2_TS01 AlOH(+2) AlOH+2 Al(1)O(1)H(1)+(2) ref:TS01 31.Nov.19 -166425.0 -191297.5 -43.290 -0.4532 -8.8878 9.2434 -2.4116 15.4131 -4.8618 1.5897 2. Al(OH)2+_TS01 Al(OH)2(+1) Al(OH)2+ Al(1)O(2)H(2)+(1) ref:TS01 31.Nov.19 -214987.0 -238241.7 -6.584 2.4944 -1.6906 6.4146 -2.7091 16.7439 -1.0465 0.5324 1. Al(OH)3,aq_TS01 Al(OH)3(+0) Al(OH)3(AQ) Al(1)O(3)H(3)+(0) ref:TS01 31.Nov.19 -263321.0 -297005.0 14.185 5.4624 5.5560 3.5662 -3.0087 20.0270 1.7829 0.0000 0. AlF+2_TS01 AlF(+2) AlF+2 Al(1)F(1)+(2) ref:TS01 31.Nov.19 -193374.0 -208930.8 -52.413 0.0486 -7.6626 8.7618 -2.4622 21.3382 -3.7292 1.8820 2. Al(F)2+_TS01 Al(F)2(+1) Al(F)2+ Al(1)F(2)+(1) ref:TS01 31.Nov.19 -268382.0 -289090.1 -29.840 3.4523 0.6480 5.4953 -2.8058 27.4906 1.2187 0.9960 1. Al(F)3,aq_TS01 Al(F)3(+0) Al(F)3(AQ) Al(1)F(3)+(0) ref:TS01 31.Nov.19 -341248.0 -369249.1 -14.450 6.6365 8.4227 2.4395 -3.1272 29.8025 5.1806 0.0000 0. Al(F)4-_TS01 Al(F)4(-1) Al(F)4- Al(1)F(4)-(1) ref:TS01 31.Nov.19 -411835.0 -449404.3 -6.691 10.3172 17.4096 -1.0929 -3.4987 48.4334 6.1930 1.7229 -1. Al(OH)2(F)2-_TS01 Al(OH)2(F)2(-1) Al(OH)2(F)2- Al(1)O(2)H(2)F(2)-(1) ref:TS01 31.Nov.19 -361765.0 -381446.3 45.062 9.3237 14.9838 -0.1394 -3.3984 1.8352 21.1478 1.1651 -1 Al(OH)2F,aq_TS01 Al(OH)2F(+0) Al(OH)2F(AQ) Al(1)O(2)H(2)F(1)+(0) ref:TS01 31.Nov.19 -291441.0 -317106.4 25.181 4.7098 3.7184 4.2885 -2.9327 17.6241 0.9477 0.0000 0. Al(OH)(F)2,aq_TS01 Al(OH)(F)2(+0) Al(OH)(F)2(AQ) Al(1)O(1)H(1)F(2)+(0) ref:TS01 31.Nov.19 -308085.0 -323994.5 42.004 3.9572 1.8807 5.0108 -2.8567 15.2213 0.1126 0.0000 0. AlSO4+_TS01 AlSO4(+1) AlSO4+ Al(1)S(1)O(4)+(1) ref:TS01 31.Nov.19 -298759.0 -341572.3 -46.724 1.8330 -3.3057 7.0494 -2.6423 90.7261 18.7002 2.4143 1. NaAl(OH)3F,aq_TS01 NaAl(OH)3F(+0) NaAl(OH)3F(AQ) Na(1)Al(1)O(3)H(3)F(1)+(0) ref:TS01 31.Nov.19 -398892.0 -426352.0 71.594 8.3333 12.5657 0.8110 -3.2985 22.6935 2.7097 0.0000 0. NaAl(OH)2F2,aq_TS01 NaAl(OH)2F2(+0) NaAl(OH)2F2(AQ) Na(1)Al(1)O(2)H(2)F(2)+(0) ref:TS01 31.Nov.19 -403511.0 -409135.2 128.933 7.5670 10.6947 1.5464 -3.2211 20.3493 1.8949 0.0000 0. NaAl(OH)4,aq_TS01 NaAl(OH)4(+0) NaAl(OH)4(AQ) Na(1)Al(1)O(4)H(4)+(0) ref:TS01 31.Nov.19 -374611.0 -413607.1 48.800 9.1267 14.3411 0.1121 -3.3719 60.7157 -14.0523 0.0000 0. AlH3SiO4+2_TS01 AlH3SiO4(+2) AlH3SiO4+2 AlH3SiO4+2 ref:TS01 31.Nov.19 -425860.0 -459065.0 13.570 0.1600 -7.2300 8.6100 -2.4800 37.0700 -49.6600 0.8800 2. Ag(OH),AQ Ag(OH)(0) Ag(OH)(aq) Ag(1)O(1)H(1)+(0) ref:Bess 16.Jun.05 -21782.0 -18801.2 11.27 2.2817 -2.21 6.6266 -2.6876 -10.6358 -8.7796 -0.038 0. AuOH,AQ AuOH(0) AuOH(aq) Au(1)O(1)H(1)+(0) ref:Bess 16.Jun.05 -27514.0 -35003.6 26.34 4.1575 2.37 4.8319 -2.877 -4.7748 -7.3184 0.1432 0. AuHS,AQ Au(HS)(0) Au(HS) Au(HS)+(0) ref:Bess 16.Jun.05 8527.0 9822.1 38.89 10.8066 18.6054 -1.5302 -3.5481 15.9948 0.5046 -0.038 0. Au(HS)2- Au(HS)2(-) Au(HS)2- Au(1)H(2)S(2)-(1) ref:Bess 16.Jun.05 3820.0 -3449.1 49.00 13.4198 24.9861 -4.0306 -3.8119 31.2002 2.858 0.8797 -1. H3AsO3,AQ H3AsO3(0) H3AsO3(aq) H(3)As(1)O(3)+(0) ref:Bess 16.Jun.05 -152910.0 -176727.6 48.90 8.4573 12.8691 0.7177 -3.311 34.8073 7.0632 -0.038 0. H2AsO3- H2AsO3(-) H2AsO3- H(2)As(1)O(3)-(1) ref:Bess 16.Jun.05 -140289.0 -169443.4 31.00 8.5857 13.1826 0.5948 -3.324 41.349 5.5208 0.82 -1. H3As3S6,AQ H3As3S6(0) H3As3S6(aq) H(3)As(3)S(6)+(0) ref:Bess 16.Jun.05 -35728.0 -41280.5 99.00 14.6116 27.8963 -5.1709 -3.9322 67.193 18.3539 -0.038 0. H2As3S6- H2As3S6(-) H2As3S6- H(2)As(3)S(6)-(1) ref:Bess 16.Jun.05 -30844.0 -37082.3 96.70 14.4063 27.3951 -4.9745 -3.9115 73.5219 19.9324 0.1575 -1. HAs3S6-2 HAs3S6(-2) HAs3S6-2 H(1)As(3)S(6)-(2) ref:Bess 16.Jun.05 -20057.0 -30481.3 82.66 13.3929 24.9204 -4.0048 -3.8092 76.8851 15.2133 1.9918 -2. H2S,AQ H2S(0) H2S(aq) H(2)S(1)+(0) ref:Bess 16.Jun.05 -6673.0 -9307.0 30.00 6.4685 6.5969 6.1947 -3.0517 32.3 4.1035 -0.1774 0. HS- HS(-) HS- H(1)S(1)-(1) ref:Bess 16.Jun.05 2860.0 -3858.6 16.30 5.17 4.4743 4.098 -2.975 -1.9779 -3.3952 1.63 -1. Hg(OH)2,AQ Hg(OH)2(0) Hg(OH)2(aq) Hg(1)O(2)H(2)+(0) ref:Bess 16.Jun.05 -65575.0 -83324.8 38.90 10.8247 18.6495 -1.5475 -3.55 16.0095 0.5098 -0.038 0. Hg(HS)2,AQ Hg(HS)2(0) Hg(HS)2(aq) Hg(1)H(2)S(2)+(0) ref:Bess 16.Jun.05 -9033.0 -13476.9 49.70 14.1279 26.7151 -4.7081 -3.8834 26.4159 4.1378 -0.038 0. HgS(HS)- HgS(HS)(-) HgS(HS)- Hg(1)S(2)H(1)-(1) ref:Bess 16.Jun.05 -668.0 -9178.6 36.06 10.3118 17.3972 -1.0567 -3.4982 23.527 -0.4462 1.0756 -1. Hg,AQ Hg(0) Hg(aq) Hg(1)+(0) ref:Bess 16.Jun.05 8871.0 2979. -1.59 4.2842 2.6795 4.7106 -2.8898 63.0565 16.9619 -0.0536 0. Sb(OH)3,AQ Sb(OH)3(0) Sb(OH)3(aq) Sb(1)O(3)H(3)+(0) ref:Bess 16.Jun.05 -154010.0 -178368.1 49.43 9.1415 14.5397 0.063 -3.3801 28.6838 4.9284 -0.038 0. Sb(OH)4- Sb(OH)4(-) Sb(OH)4- Sb(1)O(4)H(4)-(1) ref:Bess 16.Jun.05 -195038.0 -238149.3 42.28 8.1966 12.2325 0.9671 -3.2847 28.6515 1.6426 0.9815 -1. H2Sb2S4,AQ H2Sb2S4(0) H2Sb2S4(aq) H(2)Sb(2)S(4)+(0) ref:Bess 16.Jun.05 -35488.0 -36385.0 69.36 11.4268 20.1196 -2.1236 -3.6107 47.5025 11.4892 -0.038 0. HSb2S4- HSb2S4(-) HSb2S4- H(1)Sb(2)S(4)-(1) ref:Bess 16.Jun.05 -28583.0 -35043.5 50.70 8.9913 14.1728 0.2068 -3.3649 33.0864 3.5984 0.854 -1. Sb2S4-2 Sb2S4(-2) Sb2S4-2 Sb(2)S(4)-(2) ref:Bess 16.Jun.05 -15622.0 -24563.1 42.38 8.7546 13.5948 0.4332 -3.341 12.3553 -9.2424 2.6016 -2. Ag(HS),AQ Ag(HS)(0) Ag(HS)(aq) Ag(1)H(1)S(1)+(0) ref:Bess 16.Jun.05 963.0 -1635.7 23.60 5.6794 6.0863 3.3756 -3.0306 1.2545 -4.6343 -0.038 0. Ag(HS)2- Ag(HS)2(-) Ag(HS)2- Ag(1)H(2)S(2)-(1) ref:Bess 16.Jun.05 -100.0 -8726.0 43.29 10.986 19.0434 -1.7018 -3.5663 25.0312 0.4296 0.9662 -1. Te-2 Te(-2) Te-2 Te(1)-(2) ref:RG97 11.Jul.95 41600. 24200. -15.300 .0000 .0000 .0000 .0000 -87.8000 .0000 .0000 -2. HTe- HTe(-1) HTe- Te(1)H(1)-(1) ref:RG97 11.Jul.95 41600. 24200. -15.300 .0000 .0000 .0000 .0000 -87.8000 .0000 .0000 -1. 489 minerals that do not undergo phase transition (nmin1) 7 minerals that undergo one phase transition (nmin2) 11 minerals that undergo two phase transitions (nmin3) 1 minerals that undergo three phase transitions (nmin4) 758 gases (ngas) 1857 aqueous species (naqs) ---- ---------------------------- 3092 total 533 comment lines precede top of min1 block