See also the vignette OBIGT thermodynamic database.
| number | key | author | year | citation | note |
|---|---|---|---|---|---|
| MWKL17.1 | G. D. Miron et al. | 2017 | Am. J. Sci. 317, 755-806 | ΔG°f values | |
| SLOP98.10 | E. L. Shock et al. | 1998 | slop98.dat computer data file | "Corrected values based on data from @HSS95 " | |
| 5 | SLOP98.11 | E. L. Shock et al. | 1998 | slop98.dat computer data file | "Data and parameters as used by @MS97. " |
| 32 | SLOP16.1 | E. L. Shock et al. | 2016 | slop16.dat computer data file | "Enthalpy changed to be compatible with the equation ΔH=ΔG+TΔS for the formation reaction from elements." |
| 55 | SLOP16.6 | E. L. Shock et al. | 2016 | slop16.dat computer data file | "Enthalpy corrected to be compatible with the equation ΔG=ΔH-TΔS for the formation reaction from elements." |
| 6 | SLOP98.8 | E. L. Shock et al. | 1998 | slop98.dat computer data file | "These data were used in @SK95, but were not tabulated in the paper." |
| DEW17.05 | D. A. Sverjensky et al. | 2017 | Deep Earth Water (DEW) spreadsheet | (Al+3: parameters in DEW spreadsheet are the same as in @SSWS97) | |
| DEW17.04 | D. A. Sverjensky et al. | 2017 | Deep Earth Water (DEW) spreadsheet | (Ar, Xe: parameters in DEW spreadsheet are the same as in @SHS89) | |
| DEW19.5 | D. A. Sverjensky et al. | 2019 | Deep Earth Water (DEW) spreadsheet | (Ca+2: values listed in DEW spreadsheet) | |
| DEW19.6 | D. A. Sverjensky et al. | 2019 | Deep Earth Water (DEW) spreadsheet | (Fe+2: HKF a1-a4 parameters taken from @HS19, which are different from 2019 DEW spreadsheet) | |
| DEW17.01 | D. A. Sverjensky et al. | 2017 | Deep Earth Water (DEW) spreadsheet | (acetic acid, glycine, methanol, propanoic acid, propanol: parameters in DEW spreadsheet are the same as in @PS01) | |
| DEW17.02 | D. A. Sverjensky et al. | 2017 | Deep Earth Water (DEW) spreadsheet | (ethanol: parameters in DEW spreadsheet are different from @PS01; no comment provided) | |
| DEW17.03 | D. A. Sverjensky et al. | 2017 | Deep Earth Water (DEW) spreadsheet | (parameters in DEW spreadsheet are the same as in @FDM+14) | |
| DEW19.1 | D. A. Sverjensky et al. | 2019 | Deep Earth Water (DEW) spreadsheet | (values from @HS19 listed in DEW spreadsheet) | |
| DEW19 | D. A. Sverjensky et al. | 2019 | Deep Earth Water (DEW) spreadsheet | (values listed in DEW spreadsheet) | |
| DEW17.14 | D. A. Sverjensky et al. | 2017 | Deep Earth Water (DEW) spreadsheet | 29/11/16: Fit to @TDDZ00 with revised volume increased in order that a1 of the complex a bit greater than the sum of the a1 values of the ions | |
| 30 | LD12 | D. E. LaRowe and J. M. Dick | 2012 | Geochim. Cosmochim. Acta 80, 70-91 | 4-hydroxyproline, 5-hydroxylysine, 4 dipeptides, and sidechain and backbone groups in proteins |
| SSH97.1 | D. A. Sverjensky, E. L. Shock and H. C. Helgeson | 1997 | Geochim. Cosmochim. Acta 61, 1359-1412 | Ag(HS)2- and Au(HS)2- | |
| SSWS97.4 | E. L. Shock, D. C. Sassani et al. | 1997 | Geochim. Cosmochim. Acta 61, 907-950 | Ag, Al, Ga, Nb, and Zn hydroxide complexes | |
| SSH97.3 | D. A. Sverjensky, E. L. Shock and H. C. Helgeson | 1997 | Geochim. Cosmochim. Acta 61, 1359-1412 | Ag, Au, Cd, Co, Cu, In, and Zn chloride complexes | |
| SK93.1 | E. L. Shock and C. M. Koretsky | 1993 | Geochim. Cosmochim. Acta 57, 4899-4922 | Ag, Au, Cu(I) and Al acetate complexes | |
| SH88.3 | E. L. Shock and H. C. Helgeson | 1988 | Geochim. Cosmochim. Acta 52, 2009-2036 | Ag+ | |
| 1 | AVZP06 | N. N. Akinfiev et al. | 2006 | Geochem. Int. 44, 867-878 | AgCl3-2 |
| PSK99.1 | P. Prapaipong, E. L. Shock and C. M. Koretsky | 1999 | Geochim. Cosmochim. Acta 63, 2547-2577 | Al(Mal)+ and Al(Oxal)+ | |
| MWKH16.1 | G. D. Miron et al. | 2016 | Geochim. Cosmochim. Acta 187, 41-78 | Al(OH)3 and HSiO3- derived from literature data | |
| 8 | NA03 | D. K. Nordstrom and D. G. Archer | 2003 | Arsenic thermodynamic data and environmental geochemistry. In Arsenic in Groundwater, eds. Welch and Stollenwerk, Kluwer | As oxide and sulfide minerals |
| 1 | ZZL+16.1 | K. Zimmer et al. | 2016 | Comp. Geosci. 90, 97-111 | As(α): V listed in spronsbl.dat |
| 2 | PPB+08.1 | E. Perfetti et al. | 2008 | Geochim. Cosmochim. Acta 72, 713-731 | As(OH)3 and AsO(OH)3 |
| 10 | SSW01 | M. D. Schulte, E. L. Shock and R. H. Wood | 2001 | Geochim. Cosmochim. Acta 65, 3919-3930 | AsH3, CF4, CH3F, Cl2, ClO2, N2O, NF3, NO, PH3, and SF6 |
| TAZ24 | B. R. Tagirov, N. N. Akinfiev and A. V. Zotov | 2024 | Geol. Ore Deposits 66, 581--597 | Au hydroxide and chloride complexes | |
| TAT+24 | B. R. Tagirov, N. N. Akinfiev et al. | 2024 | Geochim. Cosmochim. Acta | Au-(hydro)sulfide species and SO4-2-bearing species | |
| SSWS97.2 | E. L. Shock, D. C. Sassani et al. | 1997 | Geochim. Cosmochim. Acta 61, 907-950 | Au+, Cu+, Sn+2, Th+4, and Zn+2 | |
| 1 | OBIGT.3 | J. M. Dick | 2017 | OBIGT database in CHNOSZ | AuCl4- renamed to AuCl4-3 |
| DEW17.33 | D. A. Sverjensky et al. | 2017 | Deep Earth Water (DEW) spreadsheet | August 16th, 2013 fit to @BL06 | |
| AP14 | N. N. Akinfiev and A. V. Plyasunov | 2014 | Geochim. Cosmochim. Acta 126, 338-351 | B(OH)3, Si(OH)4, and As(OH)3 | |
| SHA14.2 | D. A. Sverjensky et al. | 2014 | Geochim. Cosmochim. Acta 129, 125-145 | BO(OH): Revised May 2013 | |
| SHA14.4 | D. A. Sverjensky et al. | 2014 | Geochim. Cosmochim. Acta 129, 125-145 | BO2-: revised a1-a4 using delkappan for BO2- instead of B(OH)4- used by @SH88; @SSWS97 | |
| DEW17.5 | D. A. Sverjensky et al. | 2017 | Deep Earth Water (DEW) spreadsheet | BaCl+, CaCl+, CaCl2: with new V from the sum of a1 values of ions | |
| 3 | SM93 | E. L. Shock and W. B. McKinnon | 1993 | Icarus 106, 464-477 | CO, HCN, urea |
| FDM+14 | S. Facq et al. | 2014 | Geochim. Cosmochim. Acta 132, 375-390 | CO2, HCO3-, CO3-2, CaCO3, Ca+2 | |
| SPRONS92.2 | H. C. Helgeson et al. | 1992 | sprons92.dat computer data file | Ca-bearing minerals; "Gibbs free energies and enthalpies were corrected to be consistent with updated values of Gibbs free energies of Ca2+ and CO32- [@SH88] together with the solubilities of calcite and aragonite reported by @PB82 " | |
| DEW19.3 | D. A. Sverjensky et al. | 2019 | Deep Earth Water (DEW) spreadsheet | CaO: Fitted by Dimitri to high PT retrievals from Fang | |
| DEW17.10 | D. A. Sverjensky et al. | 2017 | Deep Earth Water (DEW) spreadsheet | CaSO4: revised using exptl V and pred. a1 from new correlation | |
| 4 | BZA10 | E. F. Bazarkina, A. V. Zotov and N. N. Akinfiev | 2010 | Geol. Ore Deposits 52, 167-178 | Cd chloride complexes |
| 4 | LBT+11 | W. Liu et al. | 2011 | Geochim. Cosmochim. Acta 75, 1227-1248 | Co chloride complexes |
| 1 | SB99 | Y. V. Shvarov and E. N. Bastrakov | 1999 | HCh: a software package for geochemical equilibrium modelling | Co(OH)2 |
| 1 | Shv08 | Y. V. Shvarov | 2008 | Geochem. Int. 46, 834-839 | Co(OH)2 |
| 2 | ZZL+16.2 | K. Zimmer et al. | 2016 | Comp. Geosci. 90, 97-111 | Cp parameters listed in spronsbl.dat |
| 1 | Hem82 | B. S. Hemingway | 1982 | U. S. Geological Survey Open-File Report 82-619 | Cp values of rutherfordine used to obtain parameters of Maier-Kelley equation |
| TTA+23 | N. D. Trofimov, B. R. Tagirov et al. | 2023 | Chem. Geol. 625, 121413 | Cu hydrosulfide and chloride complexes | |
| AZ23 | N. N. Akinfiev and A. V. Zotov | 2023 | Geol. Ore Deposits 65, 1-10 | Cu+ and CuO- | |
| OH90 | E. H. Oelkers and H. C. Helgeson | 1990 | Geochim. Cosmochim. Acta 54, 727-738 | Debye-Hückel extended term parameter (bγ) | |
| 10 | ZS92 | C. Zhu and D. A. Sverjensky | 1982 | Geochim. Cosmochim. Acta 56, 3435-3467 | F,Cl,OH biotite and apatite endmembers. GHS and V were taken from Table 6 of @ZS92; heat capacity and volume parameters from `berman.dat`. |
| 1 | VPV05 | O. Vidal, T. Parra and P. Viellard | 2005 | Am. Mineral. 90, 347-358 | Fe-amesite |
| 6 | LS20 | J. A. M. Leong and E. L. Shock | 2020 | Am. J. Sci. 320, 185-235 | Fe-bearing serpentinization-relevant minerals |
| LEB+06 | W. Liu et al. | 2006 | Chem. Geol. 231, 326-349 | FeCl2+, FeCl3, FeCl4- | |
| DEW17.15 | D. A. Sverjensky et al. | 2017 | Deep Earth Water (DEW) spreadsheet | FeCl2+, FeCl4-: 29/11/16: Fit to @LEB+06 with revised volume increased in order that a1 of the complex a bit greater than the sum of the a1 values of the ions | |
| DEW17.16 | D. A. Sverjensky et al. | 2017 | Deep Earth Water (DEW) spreadsheet | FeCl3: 29/11/16: Fit to @LEB+06 with revised volume increased in order that a1 of the complex is equal to the sum of the a1 values of the ions | |
| TDDZ00 | B. R. Tagirov et al. | 2000 | Chem. Geol. 162, 193-219 | FeCl+2 | |
| DEW17.13 | D. A. Sverjensky et al. | 2017 | Deep Earth Water (DEW) spreadsheet | FeOH+, FeO, HFeO2-: 31/1/17: V from estimate to have similar behavior to MgO,aq | |
| DEW17.26 | D. A. Sverjensky et al. | 2017 | Deep Earth Water (DEW) spreadsheet | Fit to @SBS14 & @SH77; plus revised V increased so that a1 of the complex is the sum of the a1 values of the ions | |
| SHA14.3 | D. A. Sverjensky et al. | 2014 | Geochim. Cosmochim. Acta 129, 125-145 | Fitted to @HP97 data with a1 pred. from the sum of the ions and used to predict the volume | |
| 9 | SHD91 | D. A. Sverjensky, J. J. Hemley and W. M. D'Angelo | 1991 | Geochim. Cosmochim. Acta 55, 989-1004 | G and H revisions for K- and Al-bearing silicates |
| 17 | OBIGT.1 | J. M. Dick | 2017 | OBIGT database in CHNOSZ | GHS (Tr) of the polymorph that is stable at 298.15 K was combined with Htr and the Cp coefficients to calculate the metastable GHS (Tr) of the polymorphs that are stable at higher temperatures. |
| OBIGT.8 | J. M. Dick | 2019 | OBIGT database in CHNOSZ | GHS recalculated by adding difference from SiO2 [@SSH97] to updated values for SiO2 [@AS04] | |
| 4 | Bla17.1 | P. Blanc | 2017 | Thermoddem: Update for the 2017 version | Ga hydroxide complexes |
| 2 | HB24.1 | D. L. Huston and E. Bastrakov | 2024 | Aust. J. Earth Sci. 71, 1125-1155 | Ga sulfate complexes [algorithms based on @SSH97] |
| 2 | BKK77.2 | I. Barin, O. Knacke and O. Kubaschewski | 1977 | Thermochemical Properties of Inorganic Substances: Supplement | Ga2S3 and In2(SO4)3 |
| 3 | PMW87.1 | L. B. Pankratz, A. D. Mah and S. W. Watson | 1987 | Thermodynamic Properties of Sulfides (U.S. Bureau of Mines Bull. 689) | GaS, InS, and In2S3 |
| 2 | PS98.1 | G. S. Pokrovski and J. Schott | 1998 | Geochim. Cosmochim. Acta 62, 1631-1642 | Ge hydroxide and oxyhydroxide complexes |
| 2 | PS98 | G. S. Pokrovski and J. Schott | 1998 | Geochim. Cosmochim. Acta 62, 1631-1642 | GeO2 (hex) and (tetr) (augite) |
| 1 | OC95 | P. A. G. O'Hare and L. A. Curtiss | 1995 | J. Chem. Thermodynamics 27, 643-662 | GeS |
| 1 | MMO+11 | J. Málek, T. Mitsuhashi et al. | 2011 | J. Chem. Thermodynamics 43, 405-409 | GeS2 (alpha) |
| 1 | NRK74.1 | Naumov, G. B., Ryzhenko, B. N., & Khodakovsky, I. L. | 1974 | Handbook of Thermodynamic Data (U.S. Geol. Surv.) | GeS2 [Cp coefficients from @PMW87] |
| 19 | DLH06.2 | J. M. Dick, D. E. LaRowe and H. C. Helgeson | 2006 | Biogeosciences 3, 311-336 | Gly-X-Gly tripeptides Cp, V, and HKF c1, c2, ω parameters |
| SH88.2 | E. L. Shock and H. C. Helgeson | 1988 | Geochim. Cosmochim. Acta 52, 2009-2036 | H2AsO3- | |
| 1 | LXW21 | X. Liu, C. Xiao and Y. Wang | 2021 | Chem. Geol. 584, 120488 | H2WO4 |
| RS87 | J. R. Ruaya and T. M. Seward | 1987 | Geochim. Cosmochim. Acta 51, 121-130 | HCl | |
| MS97.2 | T. M. McCollom and E. L. Shock | 1997 | Geochim. Cosmochim. Acta 61, 4375-4391 | HCl | |
| DEW17.21 | D. A. Sverjensky et al. | 2017 | Deep Earth Water (DEW) spreadsheet | HSO3-: revised using published estimated V and pred. a1 from new correlation | |
| SSH97.2 | D. A. Sverjensky, E. L. Shock and H. C. Helgeson | 1997 | Geochim. Cosmochim. Acta 61, 1359-1412 | HSiO3- | |
| 9 | BS23 | G. Boyer and E. Shock | 2023 | The Complicator (prototype) (v0.0.2) | In complexes; corrected H [@OBIGT25] |
| SSH97.6 | D. A. Sverjensky, E. L. Shock and H. C. Helgeson | 1997 | Geochim. Cosmochim. Acta 61, 1359-1412 | In fluoride complex | |
| 2 | HB24.2 | D. L. Huston and E. Bastrakov | 2024 | Aust. J. Earth Sci. 71, 1125-1155 | In sulfate complexes [algorithms based on @SSH97]; corrected H [@OBIGT25] |
| SH88.4 | E. L. Shock and H. C. Helgeson | 1988 | Geochim. Cosmochim. Acta 52, 2009-2036 | K+, Na+, Ca+2, Mg+2, Cl-, and OH- | |
| PH97 | V. A. Pokrovskii and H. C. Helgeson | 1997 | Chem. Geol. 137, 221-242 | KAl2O | |
| OH88 | E. H. Oelkers and H. C. Helgeson | 1988 | J. Phys. Chem. 92, 1631-1639 | KCl | |
| HP97 | P. C. Ho and D. A. Palmer | 1997 | Geochim. Cosmochim. Acta 61, 3027-3040 | KOH | |
| SGX+06 | A. V. Sharygin et al. | 2006 | Geochim. Cosmochim. Acta 70, 5169-5182 | KSO4- | |
| 15 | AZ01 | N. N. Akinfiev and A. V. Zotov | 2001 | Geochem. Int. 39, 990-1006 | M+, MCl2-, M(OH)2-, MCl, and MOH (M = Au+, Ag+, or Cu+) |
| 6 | AZ10 | N. N. Akinfiev and A. V. Zotov | 2010 | Geochem. Int. 48, 714-720 | MHS and M(HS)2- (M = Au+, Ag+, or Cu+) |
| DEW17.23 | D. A. Sverjensky et al. | 2017 | Deep Earth Water (DEW) spreadsheet | May, 2017 Fitted to logKs from @OH88 + retrieved logKs from Hemley experiments at 1.0 kb using the HCl referred to above | |
| SBS14 | A. Stefánsson, P. Benézéth and J. Schott | 2014 | Geochim. Cosmochim. Acta 138, 21-31 | Mg(HCO3)+ | |
| KBJ24 | A. W. Knight, C. R. Bryan and C. F. Jové-Colón | 2024 | Appl. Geochem. 169, 106032 | Mg(OH)2-MgCl2-H2O phases | |
| 41 | LH06b | D. E. LaRowe and H. C. Helgeson | 2006 | Thermochim. Acta 448, 82-106 | Mg-complexed adenosine nucleotides (ATP), NAD, and NADP |
| DEW17.27 | D. A. Sverjensky et al. | 2017 | Deep Earth Water (DEW) spreadsheet | MgCO3: @SSH97 revised volume increased in order that a1 of the complex is the sum of the a1 values of the ions; and Cp revised using isocoulombic reln with CaCO3,aq; also omega is set to +0.3 as for all neutral metal complexes. | |
| DEW19.2 | D. A. Sverjensky et al. | 2019 | Deep Earth Water (DEW) spreadsheet | MgOH+: Revised by Dimitri, January, 2019; with minimum volume needed | |
| ARHB06 | C. Akilan et al. | 2006 | ChemPhysChem 7, 2319-2330 | MgSO4 | |
| 2 | MS97 | T. M. McCollom and E. L. Shock | 1997 | Geochim. Cosmochim. Acta 61, 4375-4391 | MgSO4 and NaSO4- |
| 2 | WEP+82.1 | D. D. Wagman, W. H. Evans et al. | 1982 | J. Phys. Chem. Ref. Data 11, Suppl. 2, 1-392 | Mn(OH)2 (amorphous) and MgSO4 |
| 1 | SUF+98 | H. Senoh et al. | 1998 | J. Alloys Compd. 280, 114-124 | Mn(OH)2: Cp coefficients from linear fit to values estimated by @SUF+98 |
| 2 | AS01 | J. P. Amend and E. L. Shock | 2001 | FEMS Microbiol. Rev. 25, 175-243 | NO and N2O |
| 1 | DPS+96 | I. Diakonov, G. Pokrovski et al. | 1996 | Geochim. Cosmochim. Acta 60, 197-211 | NaAl(OH)4 |
| SBS13 | A. Stefánsson, P. Benézéth and J. Schott | 2013 | Geochim. Cosmochim. Acta 120, 600-611 | NaCO3- | |
| DEW17.30 | D. A. Sverjensky et al. | 2017 | Deep Earth Water (DEW) spreadsheet | NaCO3-: Fit to @SBS13 (80 to 200 C) & @GTS61 (at 25 C) to get G, S and Cp; with a1 pred. from the sum of the ions and used to predict the volume | |
| SSH97.5 | D. A. Sverjensky, E. L. Shock and H. C. Helgeson | 1997 | Geochim. Cosmochim. Acta 61, 1359-1412 | NaHSiO3, CaHSiO3+, and MgHSiO3+ | |
| DEW17.32 | D. A. Sverjensky et al. | 2017 | Deep Earth Water (DEW) spreadsheet | NaOH: Fitted to @HP97 data with a1 pred. from the sum of the ions and used to predict the volume | |
| 10 | AKK+20 | N. N. Akinfiev et al. | 2020 | Geochim. Cosmochim. Acta 280, 102-115 | Nb and Ta species |
| AML10.1 | M. Accornero, L. Marini and M. Lelli | 2010 | Appl. Geochem. 25, 242-260 | Np and Am chromate complexes | |
| BL06 | A. V. Bandura and S. N. Lvov | 2006 | J. Phys. Chem. Ref. Data 35, 15-30 | OH- | |
| 2 | LBP24 | C. Laksar et al. | 2024 | Geochim. Cosmochim. Acta | Pd(HS)4-2 and Pt(HS)4-2 |
| SS98a.3 | D. C. Sassani and E. L. Shock | 1998 | Geochim. Cosmochim. Acta 62, 2643-2671 | Pd+2 and Pt+2 and their complexes | |
| 11 | TBZ+13 | B. R. Tagirov et al. | 2013 | Geochim. Cosmochim. Acta 117, 348-373 | Pd+2 and complexes |
| 5 | TBB15 | B. R. Tagirov et al. | 2015 | Geochem. Int. 53, 327-340 | Pt+2 and complexes |
| 42 | MWW09 | A. A. Migdisov, A. E. Williams-Jones and T. Wagner | 2009 | Geochim. Cosmochim. Acta 73, 7087-7109 | REE F- and Cl- complexes |
| 27 | KK03 | R. J. M. Konings and A. Kovács | 2003 | Thermodynamic properties of the lanthanide(III) halides, in Handbook on the Physics and Chemistry of Rare Earths | REE chlorides and fluorides |
| 8 | DRT98 | I. I. Diakonov et al. | 1998 | Chem. Geol. 151, 327-347 | REE hydroxides |
| 19 | KBK+14 | R. J. M. Konings et al. | 2014 | J. Phys. Chem. Ref. Data 43, Article 013101 | REE oxides |
| 7 | PK06 | K. Popa and R. J. M. Konings | 2006 | Thermochim. Acta 445, 49-52 | REE phosphates (monazites) [different G than @MWBC16] |
| 6 | NLM+15 | A. Navrotsky et al. | 2015 | J. Chem. Thermodyn. | REE phosphates (xenotimes) [different G than @MWBC16] |
| 2 | GHFW16 | A. P. Gysi et al. | 2016 | Thermochim. Acta 627-629, 61-67 | REE phosphates (xenotimes) [different S for DyPO4 than @MWBC16] |
| DEW17.19 | D. A. Sverjensky et al. | 2017 | Deep Earth Water (DEW) spreadsheet | Regression of @RS87 & @TZA97 with new full correlations | |
| DEW17.17 | D. A. Sverjensky et al. | 2017 | Deep Earth Water (DEW) spreadsheet | Revised 1/22/15 based on V at 25 C from @ZW07 and predicted a1, a2, and a4; c1 and c2 from fits to delCpr protonation of @ZW07; S from fitting temperature dependence of logK from @ZW07; omega predicted from S using ion correlation. | |
| DEW17.18 | D. A. Sverjensky et al. | 2017 | Deep Earth Water (DEW) spreadsheet | Revised 1/22/15 based on fitting Cp and V vs T data from @HDM+94 + revised correlation for a1 from @SHA14; omega from delCPr above 100 °C [@ZW07]; G, H, and S from @AH97b | |
| DEW17.25 | D. A. Sverjensky et al. | 2017 | Deep Earth Water (DEW) spreadsheet | Revised G, S and Cp to fit @Noy07 & @SGX+06 with a1 of the complex equal to the sum of the a1 values of the ions | |
| 1 | SS98a.2 | D. C. Sassani and E. L. Shock | 1998 | Geochim. Cosmochim. Acta 62, 2643-2671 | Rh+3 |
| DEW17.29 | D. A. Sverjensky et al. | 2017 | Deep Earth Water (DEW) spreadsheet | S, Cp, V, omega from fit to @ARHB06 and @FDM94 | |
| DEW17.36 | D. A. Sverjensky et al. | 2017 | Deep Earth Water (DEW) spreadsheet | S3-: Regression of data from @PD15; Feb. 2015 | |
| DEW17.38 | D. A. Sverjensky et al. | 2017 | Deep Earth Water (DEW) spreadsheet | SO2: @SHS89 with revised a1 predicted as a complex from delVn | |
| SHS89.1 | E. L. Shock, H. C. Helgeson and D. A. Sverjensky | 1989 | Geochim. Cosmochim. Acta 53, 2157-2183 | SiO2 | |
| SHA14 | D. A. Sverjensky et al. | 2014 | Geochim. Cosmochim. Acta 129, 125-145 | SiO2 and Si2O4 | |
| 4 | JH85 | K. J. Jackson and H. C. Helgeson | 1985 | Econ. Geol. 80, 1365-1378 | Sn minerals |
| 2 | SSWS97.6 | E. L. Shock, D. C. Sassani et al. | 1997 | Geochim. Cosmochim. Acta 61, 907-950 | Sn+2 and Th+4 GHS |
| 6 | LYX23 | X. Liu, P. Yu and C. Xiao | 2023 | Geosci. Front. 14, 101624 | Sn+2, Th+4, and Sn chloride complexes |
| 2 | HET+24 | B. Hu, B. Etschmann et al. | 2024 | Geochim. Cosmochim. Acta | Ta(OH)3F3- and TaF7-2 |
| 2 | OBIGT.7 | J. M. Dick | 2019 | OBIGT database in CHNOSZ | Tl(Gly) and Tl(Gly)2-: change Ti to Tl |
| 1 | NEA20.1 | Grenthe et al. | 2020 | Second Update on the Chemical Thermodynamics of Uranium, Neptunium, Plutonium, Americium and Technetium | UO3 |
| 1 | AKK+20.2 | N. N. Akinfiev et al. | 2020 | Geochim. Cosmochim. Acta 280, 102-115 | V of beta-Nb2O5 |
| 1 | AKK+20.1 | N. N. Akinfiev et al. | 2020 | Geochim. Cosmochim. Acta 280, 102-115 | V of beta-Ta2O5 |
| 1 | MK04 | L. R. Morse and R. J. M. Konings | 2004 | Thermochemistry of binary rare earth oxides, in Binary Rare Earth Oxides | Y2O3 |
| 2 | LMW+13 | A. Loges, A. A. Migdisov et al. | 2013 | Geochim. Cosmochim. Acta 123, 403-415 | YF+2 and YF2+ |
| SSH97.4 | D. A. Sverjensky, E. L. Shock and H. C. Helgeson | 1997 | Geochim. Cosmochim. Acta 61, 1359-1412 | Zn acetate complexes | |
| SLOP16.2 | E. L. Shock et al. | 2016 | slop16.dat computer data file | Zn(Ac)3-: "Enthalpy changed to be compatible with the equation ΔH=ΔG+TΔS for the formation reaction from elements. See footnote h in table 2 of @SSH97." | |
| 13 | AT14 | N. N. Akinfiev and B. R. Tagirov | 2014 | Geochem. Int. 52, 197-214 | Zn+2 and complexes |
| DEW17.7 | D. A. Sverjensky et al. | 2017 | Deep Earth Water (DEW) spreadsheet | acetate: revised January 26th, 2016; new a1 value from complexes and organics correlation | |
| 1 | LCT17 | A. R. Lowe, J. S. Cox and P. R. Tremaine | 2017 | J. Chem. Thermodynamics 112, 129-145 | adenine HKF parameters |
| 2 | SLOP16.4 | E. L. Shock et al. | 2016 | slop16.dat computer data file | adipic acid and n-dodecanoate: "Gibbs free energy corrected to be compatible with the equation ΔG=ΔH-TΔS for the formation reaction from elements. See footnote y in table 4 of @Sho95." |
| 10 | SS93 | M. D. Schulte and E. L. Shock | 1993 | Geochim. Cosmochim. Acta 57, 3835-3846 | aldehydes |
| 12 | SR04 | M. D. Schulte and K. L. Rogers | 2004 | Geochim. Cosmochim. Acta 68, 1087-1097 | alkane thiols |
| 17 | Ric08 | L. Richard | 2008 | personal communication | alkenes |
| 55 | RSS+24 | K. Robinson et al. | 2024 | Geochim. Cosmochim. Acta 372, 62-80 | alkylamines, benzylamines, and aminiums |
| 10 | DSM+97 | J. D. Dale, E. L. Shock et al. | 1997 | Geochim. Cosmochim. Acta 61, 4017-4024 | alkylphenols |
| 2 | Ber90.1 | R. G. Berman | 1990 | Am. Mineral. 75, 328-344 | almandine and ilmenite: modified H and/or S |
| RH95.3 | R. A. Robie and B. S. Hemingway | 1995 | U. S. Geological Survey Bull. 2131 | almandine, dickite, glaucophane, grunerite, halloysite, pyrope: GHS and Cp at 25 °C | |
| PH95 | V. A. Pokrovskii and H. C. Helgeson | 1995 | Am. J. Sci. 295, 1255-1342 | aluminum species | |
| 16 | RH95 | R. A. Robie and B. S. Hemingway | 1995 | U. S. Geological Survey Bull. 2131 | aluminum, bixbyite, cassiterite, cattierite, chromite, cobalt, cobalt monoxide, guite, gypsum, hausmannite, huebnerite, linnaeite, manganese, manganosite, pyrolusite, willemite, wustite, zinc |
| 38 | MS99 | W. M. Murphy and E. L. Shock | 1999 | Rev. Mineral. Geochem. 38, 221-253 | americium species |
| 38 | DLH06 | J. M. Dick, D. E. LaRowe and H. C. Helgeson | 2006 | Biogeosciences 3, 311-336 | amino acid, protein, and organic groups |
| 20 | HOKR98.1 | H. C. Helgeson, C. E. Owens et al. | 1998 | Geochim. Cosmochim. Acta 62, 985-1081 | amino acids |
| 19 | AH97b | J. P. Amend and H. C. Helgeson | 1997 | J. Chem. Soc., Faraday Trans. 93, 1927-1941 | amino acids GHS |
| 27 | DLH06.1 | J. M. Dick, D. E. LaRowe and H. C. Helgeson | 2006 | Biogeosciences 3, 311-336 | amino acids HKF parameters |
| 1 | Ber90 | R. G. Berman | 1990 | Am. Mineral. 75, 328-344 | annite |
| 1 | SHD91.2 | D. A. Sverjensky, J. J. Hemley and W. M. D'Angelo | 1991 | Geochim. Cosmochim. Acta 55, 989-1004 | annite: G and H revision for K-bearing silicates [after @SHD91] |
| 1 | BDat17.1 | D. A. Sverjensky et al. | 2017 | berman.dat file in SUPCRT92b.zip on the DEW website | antigorite: "Oct. 21, 2016: Revised volume coefficients consistent with @HDR06 and @YIY+14 " |
| TS01.1 | B. Tagirov and J. Schott | 2001 | Geochim. Cosmochim. Acta 65, 3965-3992 | aqueous Al species | |
| 17 | TS01 | B. Tagirov and J. Schott | 2001 | Geochim. Cosmochim. Acta 65, 3965-3992 | aqueous Al+3 and complexes |
| 8 | NA03.1 | D. K. Nordstrom and D. G. Archer | 2003 | Arsenic thermodynamic data and environmental geochemistry. In Arsenic in Groundwater, eds. Welch and Stollenwerk, Kluwer | aqueous As oxides and sulfides |
| Ste01 | A. Stefansson | 2001 | Chem. Geol. 172, 225-250 | aqueous H4SiO4 | |
| 1 | TZA97 | B. R. Tagirov, A. V. Zotov and N. N. Akinfiev | 2007 | Geochim. Cosmochim. Acta 61, 4267-4280 | aqueous HCl |
| MWKH16 | G. D. Miron et al. | 2016 | Geochim. Cosmochim. Acta 187, 41-78 | aqueous NaCl, NaOH, KCl, KOH, and HCl based on new conductance experiments | |
| AS04 | J. Apps and N. Spycher | 2004 | Data qualification for thermodynamic data used to support THC calculations. Bechtel SAIC Company, LLC. ANL-NBS-HS-000043 REV 00 (DOC.20041118.0004) | aqueous SiO2 | |
| 224 | SSWS97 | E. L. Shock, D. C. Sassani et al. | 1997 | Geochim. Cosmochim. Acta 61, 907-950 | aqueous ions and hydroxide complexes |
| 3 | PS01.1 | A. V. Plyasunov and E. L. Shock | 2001 | Geochim. Cosmochim. Acta 65, 3879-3900 | aqueous nonelectrolytes (Ar, Xe, and CO2) |
| 8 | PS01 | A. V. Plyasunov and E. L. Shock | 2001 | Geochim. Cosmochim. Acta 65, 3879-3900 | aqueous nonelectrolytes (organic species) |
| MWKL17 | G. D. Miron et al. | 2017 | Am. J. Sci. 317, 755-806 | aqueous species in the system Ca-Mg-Na-K-Al-Si-O-H-C-Cl | |
| PB82 | L. N. Plummer and E. Busenberg | 1982 | Geochim. Cosmochim. Acta 46, 1011-1040 | aragonite and calcite | |
| 1 | FDM+14.1 | S. Facq et al. | 2014 | Geochim. Cosmochim. Acta 132, 375-390 | aragonite; source of data: `berman.dat` |
| SSWS97.3 | E. L. Shock, D. C. Sassani et al. | 1997 | Geochim. Cosmochim. Acta 61, 907-950 | arsenate and arsenite species | |
| 3 | PPB+08 | E. Perfetti et al. | 2008 | Geochim. Cosmochim. Acta 72, 713-731 | arsenopyrite, loellingite, and westerveldite |
| 2 | ZZX+05 | Y. Zhu et al. | 2005 | J. Hazard. Mater. A120, 37-44 | barium arsenate and barium hydrogen arsenate: G |
| 2 | NRK74 | Naumov, G. B., Ryzhenko, B. N., & Khodakovsky, I. L. | 1974 | Handbook of Thermodynamic Data (U.S. Geol. Surv.) | beta-Nb2O5 and CoSO4 |
| 1 | JSW09 | K. T. Jacob et al. | 2009 | J. Chem. Thermodynamics 41, 748-753 | beta-Ta2O5 |
| 1 | HRA91 | B. S. Hemingway et al. | 1991 | Am. Mineral. 76, 445-457 | boehmite |
| 2 | PK70 | L. B. Pankratz and E. G. King | 1970 | U. S. Bureau of Mines Report of Investigations 7435 | bornite and chalcopyrite |
| 1 | RH95.6 | R. A. Robie and B. S. Hemingway | 1995 | U. S. Geological Survey Bull. 2131 | bromellite (melting temperature and G and H not in SUPCRT92) |
| RH95.8 | R. A. Robie and B. S. Hemingway | 1995 | U. S. Geological Survey Bull. 2131 | brucite V | |
| 10 | AP01 | J. P. Amend and A. V. Plyasunov | 2001 | Geochim. Cosmochim. Acta 65, 3901-3917 | carbohydrates |
| 2 | Sho93.1 | E. L. Shock | 1993 | Geochim. Cosmochim. Acta 57, 3341-3349 | carbon monoxide and ethylene |
| 77 | Sho95 | E. L. Shock | 1995 | Am. J. Sci. 295, 496-580 | carboxylic acids |
| 2 | HDR+24 | B. P. von der Heyden et al. | 2024 | Can. J. Mineral. Petrol. 62, 77-93 | carrollite |
| 3 | PMW87 | L. B. Pankratz, A. D. Mah and S. W. Watson | 1987 | Thermodynamic Properties of Sulfides (U.S. Bureau of Mines Bull. 689) | cattierite, linnaeite, and Co-pentlandite |
| 1 | RA87 | E. J. Reardon and D. K. Armstrong | 1987 | Geochim. Cosmochim. Acta 51, 63-72 | celestite GHS |
| 1 | HDNB78.2 | H. C. Helgeson, J. M. Delany et al. | 1978 | Am. J. Sci. 278A, 1-229 | celestite V and Cp parameters |
| 2 | OBIGT.4 | J. M. Dick | 2017 | OBIGT database in CHNOSZ | charge of NpO2(Oxal), La(Succ)+, NH4(Succ)-, and NpO2(Succ) as listed by @PSK99 |
| 36 | Kit15 | N. Kitadai | 2015 | Origins Life Evol. Biospheres 45, 377-409 | charged amino acids |
| 8 | Kit15.1 | N. Kitadai | 2015 | Origins Life Evol. Biospheres 45, 377-409 | charged amino acids GHS (Arg+, Arg-, Asp-, Glu-, His+, Lys+, Lys-, and Tyr-) |
| 1 | Pan70 | L. B. Pankratz | 1970 | U. S. Bureau of Mines Report of Investigations 7430 | chlorargyrite |
| 1 | RHF78 | R. A. Robie, B. S. Hemingway and J. R. Fisher | 1978 | U. S. Geological Survey Bull. 1452 | chlorargyrite |
| 6 | HS99 | J. R. Haas and E. L. Shock | 1998 | Geochim. Cosmochim. Acta 63, 3429-3441 | chloroethylene species |
| 4 | LH06a.1 | D. E. LaRowe and H. C. Helgeson | 2006 | Geochim. Cosmochim. Acta 70, 4680-4724 | citric acid and citrate |
| 22 | CS16 | P. A. Canovas III and E. L. Shock | 2016 | Geochim. Cosmochim. Acta 195, 293-322 | citric acid cycle metabolites |
| 4 | CS16.1 | P. A. Canovas III and E. L. Shock | 2016 | Geochim. Cosmochim. Acta 195, 293-322 | citric acid species HKF a1--a4 parameters |
| HSS95 | J. R. Haas, E. L. Shock and D. C. Sassani | 1995 | Geochim. Cosmochim. Acta 59, 4329-4350 | complexes of rare earth elements | |
| 3 | MNM+06 | J. Majzlan, A. Navrotsky et al. | 2006 | Eur. J. Mineral. 18, 175-186 | coquimbite, ferricopiapite, and rhomboclase |
| OBIGT25 | OBIGT | 2025 | OBIGT database in CHNOSZ | corrected H by -7335 cal/mol to maintain GHS consistency for In+3 and derived species | |
| 1 | PAB+14 | G. S. Pokrovski, N. N. Akinfiev et al., 2014 | 2014 | Geol. Soc. Spec. Publ. 402, 9-70 | corrected H of AuHS |
| 1 | RSS+24.1 | K. Robinson et al. | 2024 | Geochim. Cosmochim. Acta 372, 62-80 | corrected V for tripropylaminium |
| SLOP07.1 | E. L. Shock et al. | 2007 | slop07.dat computer data file | corrected charge of Pu(Oxal)+2 | |
| MA10 | L. Marini and M. Accornero | 2010 | Environ. Earth Sci. 59, 1601-1606 | corrected values | |
| 2 | VPT01 | O. Vidal, T. Parra and F. Trotet | 2001 | Am. J. Sci. 301, 557-592 | daphnite and Mg-amesite |
| SLOP98.2 | E. L. Shock et al. | 1998 | slop98.dat computer data file | daphnite; "Gf and Hf from @SS93a TMM" | |
| 2 | JUN92 | C. de Capitani | 1992 | JUN92.bs database supplied with Theriak/Domino software | data as listed in `JUN92.bs` data file |
| 45 | HB24 | D. L. Huston and E. Bastrakov | 2024 | Aust. J. Earth Sci. 71, 1125-1155 | data compilation for Cd, Ga, Ge, and In minerals and aqueous species |
| 3 | WV22 | A. E. Williams-Jones and O. V. Vasyukova | 2022 | Econ. Geol. 117, 513-528 | data compilation for Co minerals |
| 70 | MWBC16 | A. A. Migdisov et al. | 2016 | Chem. Geol. 439, 13-42 | data compilation for REE minerals with modifications for OBIGT |
| 4 | ZZL+16 | K. Zimmer et al. | 2016 | Comp. Geosci. 90, 97-111 | data listed in spronsbl.dat |
| 1 | ZZL+16.3 | K. Zimmer et al. | 2016 | Comp. Geosci. 90, 97-111 | dawsonite GHS |
| 1 | RH95.2 | R. A. Robie and B. S. Hemingway | 1995 | U. S. Geological Survey Bull. 2131 | dawsonite: Cp coefficients corrected in @TKSS14; Cp value at 25 °C from @BPAH07, citing @FSR76 |
| 3 | OBIGT.9 | J. M. Dick | 2021 | OBIGT database in CHNOSZ | diaminopimelic acid, putrescine and spermidine: parameters recalculated to account for a missing [-CH2NH2] group in the group additivity equations |
| LRB09 | K. H. Lemke, R. J. Rosenbauer and D. K. Bird | 2009 | Astrobiology 9, 141-146 | diglycine and diketopiperazine | |
| DEW17.11 | D. A. Sverjensky et al. | 2017 | Deep Earth Water (DEW) spreadsheet | diglycine: Jamie & Dimitri fit to exptl Cp(T) and pred. a1-a4; delGf and S from fitting logK dimerisation values from @LRB09 | |
| 1 | Sho92.1 | E. L. Shock | 1992 | Geochim. Cosmochim. Acta 56, 3481-3491 | diketopiperazine GHS |
| DEW17.12 | D. A. Sverjensky et al. | 2017 | Deep Earth Water (DEW) spreadsheet | diketopiperazine: Jamie & Dimitri fit delGf and S from to logK dimerisation values from @LRB09; pred. a1-a4 | |
| 4 | LA19 | D. E. LaRowe and J. P. Amend | 2019 | Geomicrobiol. J. 36, 492-505 | dimethylamine, trimethylamine, resorcinol, phloroglucinol, cyclohexane carboxylate, and cyclohexane carboxylic acid |
| 1 | ST97 | D. Shvedov and P. R. Tremaine | 1997 | J. Solution Chem. 26, 1113-1143 | dimethylammonium chloride HKF parameters |
| 6 | DSM+97.2 | J. D. Dale, E. L. Shock et al. | 1997 | Geochim. Cosmochim. Acta 61, 4017-4024 | dimethylphenol isomers |
| AD03.2 | N. N. Akinfiev and L. W. Diamond | 2003 | Geochim. Cosmochim. Acta 67, 613-629 | dissolved gas species; parameters estimated from standard state properties at 25 ° C | |
| AD03.1 | N. N. Akinfiev and L. W. Diamond | 2003 | Geochim. Cosmochim. Acta 67, 613-629 | dissolved gas species; parameters estimated from the experimental Henry's constant | |
| 2 | Sho93 | E. L. Shock | 1993 | Geochim. Cosmochim. Acta 57, 3341-3349 | ethylacetate and acetamide |
| 15 | LA16 | D. E. LaRowe and J. P. Amend | 2016 | ISME J. 10, 1285-1295 | fatty acids, saccharides, and other species |
| 1 | Pol90 | D. A. Polya | 1990 | Trans. Inst. Min. Metall. 99, B120-B124 | ferberite G, S and Cp (Cp coefficients multiplied by 4.184 to convert to J, as listed in @WS00, but who give a 2nd term that is off by a factor of 10). Cp at 25 °C is from @LW74. |
| 1 | Hel85 | H. C. Helgeson | 1985 | Am. J. Sci. 285, 845-855 | ferrosilite and siderite |
| DEW17.37 | D. A. Sverjensky et al. | 2017 | Deep Earth Water (DEW) spreadsheet | fit to Raman speciation and quartz solubility data | |
| RH95.4 | R. A. Robie and B. S. Hemingway | 1995 | U. S. Geological Survey Bull. 2131 | fluorphlogopite (Al/Si disordered) (G and H not in SUPCRT92) | |
| 1 | SLOP16.3 | E. L. Shock et al. | 2016 | slop16.dat computer data file | formaldehyde: "Entropy corrected to be compatible with the equation ΔH=ΔG+TΔS for the formation reaction from elements. See footnote i in table 2 of @SS93." |
| DEW17.101 | D. A. Sverjensky et al. | 2017 | Deep Earth Water (DEW) spreadsheet | formate and lactate: revised with new predicted a1 for ions | |
| 4 | Pan82 | L. B. Pankratz | 1987 | Thermodynamic Properties of Elements and Oxides (U.S. Bureau of Mines Bull. 672) | gallium, Ga2O3, indium, In2O3 |
| 15 | Kel60 | K. K. Kelley | 1960 | U. S. Bureau of Mines Bull. 584 | gases Cp |
| 17 | WEP+82 | D. D. Wagman, W. H. Evans et al. | 1982 | J. Phys. Chem. Ref. Data 11, Suppl. 2, 1-392 | gases GHS |
| 3 | RH95.9 | R. A. Robie and B. S. Hemingway | 1995 | U. S. Geological Survey Bull. 2131 | germanium, cadmium, and greenockite (CdS) |
| 1 | RHF78.3 | R. A. Robie, B. S. Hemingway and J. R. Fisher | 1978 | U. S. Geological Survey Bull. 1452 | gibbsite GHS |
| 2 | Eva90 | B. W. Evans | 1990 | Lithos 25, 3-23 | glaucophane and pumpellyite |
| ZW07 | S. P. Ziemer and E. M. Woolley | 2007 | J. Chem. Thermodynamics 39, 645-666 | glutamate | |
| HDM+94 | A. W. Hakin et al. | 1994 | J. Chem. Soc., Faraday Trans. 90, 2027-2035 | glutamic acid | |
| 4 | Dic07 | J. M. Dick | 2007 | Ph.D. Dissertation, Univ. of California | glutathione, cystine, and cystine sidechain |
| DEW19.4 | D. A. Sverjensky et al. | 2019 | Deep Earth Water (DEW) spreadsheet | glycinate: @AH97b for the G, H, S, Cp, V | |
| 3 | DLH06.3 | J. M. Dick, D. E. LaRowe and H. C. Helgeson | 2006 | Biogeosciences 3, 311-336 | glycine, [Gly], and [UPBB] HKF parameters |
| 6 | GKL02 | R. N. Goldberg et al. | 2002 | J. Phys. Chem. Ref. Data 31, 231-370 | glycine, diglycine, and triglycine (+1 and -1 ions) GHS |
| 12 | Kit14 | N. Kitadai | 2014 | J. Mol. Evol. 78, 171-187 | glycine, diglycine, and triglycine (zwitterions and ions); diketopiperazine, [Gly] and [UPBB] groups |
| 3 | MLS+03 | J. Majzlan, B. E. Lang et al. | 2003 | Am. Mineral. 88, 846-854 | goethite, lepidocrocite, and maghemite Cp |
| 3 | MGN03 | J. Majzlan, K.-D. Grevel and A. Navrotsky | 2003 | Am. Mineral. 88, 855-859 | goethite, lepidocrocite, and maghemite GHS |
| 1 | Kel60.3 | K. K. Kelley | 1960 | U. S. Bureau of Mines Bull. 584 | gypsum Cp |
| 5 | DS10 | J. Delgado Martin and A. Soler i Gil | 2010 | Eur. J. Mineral. 22, 363-380 | hedenbergite, andradite, ferro-actinolite, grunerite, and ilvaite |
| 3 | SLOP16.7 | E. L. Shock et al. | 2016 | slop16.dat computer data file | hexanol, heptanol, and octanol: "Minor differences in Gibbs energy, entropy, ω, a1, a2, a3, a4 and c1 values compared to @SH90." |
| 10 | SLOP07.2 | E. L. Shock et al. | 2007 | slop07.dat computer data file | high temperature HKF parameters from @AP01 |
| 1 | LX20 | X. Liu and C. Xiao | 2020 | Ore Geol. Rev. 117, 103289 | huebnerite Cp |
| 5 | TSD97 | Y. Tardy, R. Schaul, J. Duplay | 1997 | C. R. Acad. Sci. Paris 324, 969-976 | humic acid, microflora, and plants |
| 2 | RH95.1 | R. A. Robie and B. S. Hemingway | 1995 | U. S. Geological Survey Bull. 2131 | hydrogen fluoride and hydrogen chloride |
| 1 | Den81 | K. Denbigh | 1981 | The Principles of Chemical Equilibrium | hydrogen ion convention |
| 1 | MSB+04 | J. Majzlan, R. Stevens et al. | 2004 | Phys. Chem. Mineral. 31, 518-531 | hydronium jarosite |
| 1 | OBIGT.5 | J. M. Dick | 2017 | OBIGT database in CHNOSZ | incorrect values of HKF a1--a4 parameters for [-CH2NH2] were printed in Table 6 of @DLH06; corrected values are used here. |
| 14 | SHS89 | E. L. Shock, H. C. Helgeson and D. A. Sverjensky | 1989 | Geochim. Cosmochim. Acta 53, 2157-2183 | inorganic neutral species |
| 57 | SH88 | E. L. Shock and H. C. Helgeson | 1988 | Geochim. Cosmochim. Acta 52, 2009-2036 | ionic species |
| HS19 | F. Huang and D. A. Sverjensky | 2019 | Geochim. Cosmochim. Acta 254, 192-230 | ions and metal complexes | |
| 4 | RHF78.2 | R. A. Robie, B. S. Hemingway and J. R. Fisher | 1978 | U. S. Geological Survey Bull. 1452 | iron |
| 1 | Kel60.2 | K. K. Kelley | 1960 | U. S. Bureau of Mines Bull. 584 | iron Cp |
| DEW17.22 | D. A. Sverjensky et al. | 2017 | Deep Earth Water (DEW) spreadsheet | isobutane: G, H, S, Cp, V from @SH90; a1 estimated with @SHA14; c2 estimated with a new hydrocarbon correlation. | |
| 3 | SAJ00 | R. E. Stoffregen, C. N. Alpers and J. L. Jambor | 2000 | Rev. Mineral. Geochem. 40, 453-479 | jarosite, natroalunite, and natrojarosite |
| 6 | HRMNS09 | H. C. Helgeson, L. Richard et al. | 2009 | Geochim. Cosmochim. Acta 73, 594-695 | kerogens (C128, C292, C406, C415, C515) and pyrobitumen (C54H42) |
| 4 | GM09 | K.-D. Grevel and J. Majzlan | 2009 | Geochim. Cosmochim. Acta 73, 6805-6815 | kieserite, starkeyite, hexahydrite, and epsomite |
| RH95.5 | R. A. Robie and B. S. Hemingway | 1995 | U. S. Geological Survey Bull. 2131 | larnite (G and H not in SUPCRT92); Cp from @Kel60 | |
| 1 | PK95 | V. B. Parker and I. L. Khodakovskii | 1995 | J. Phys. Chem. Ref. Data 24, 1699-1745 | melanterite |
| 104 | SK93 | E. L. Shock and C. M. Koretsky | 1993 | Geochim. Cosmochim. Acta 57, 4899-4922 | metal acetate complexes |
| MA07 | L. Marini and M. Accornero | 2007 | Environ. Geol. 52, 1343-1363 | metal arsenate and arsenite complexes; linked to properties of arsenate and arsenite from @SSWS97 | |
| 28 | SPD+19 | B. St Clair et al. | 2019 | ACS Earth Space Chem 3, 905-921 | metal carbonate and bicarbonate complexes and FeSO4 |
| 43 | AML10 | M. Accornero, L. Marini and M. Lelli | 2010 | Appl. Geochem. 25, 242-260 | metal chromate complexes |
| 86 | SSH97 | D. A. Sverjensky, E. L. Shock and H. C. Helgeson | 1997 | Geochim. Cosmochim. Acta 61, 1359-1412 | metal complexes |
| 22 | AKAE19 | M. R. Azadi et al. | 2019 | Fluid Phase Equilib. 480, 25-40 | metal glycinate complexes |
| 151 | PSK99 | P. Prapaipong, E. L. Shock and C. M. Koretsky | 1999 | Geochim. Cosmochim. Acta 63, 2547-2577 | metal-dicarboxylate complexes |
| 226 | SK95 | E. L. Shock and C. M. Koretsky | 1995 | Geochim. Cosmochim. Acta 59, 1497-1532 | metal-organic acid complexes |
| 1 | LD12.2 | D. E. LaRowe and J. M. Dick | 2012 | Geochim. Cosmochim. Acta 80, 70-91 | methionine GHS |
| 1 | DLH06.4 | J. M. Dick, D. E. LaRowe and H. C. Helgeson | 2006 | Biogeosciences 3, 311-336 | methionine HKF parameters |
| 1 | LD12.3 | D. E. LaRowe and J. M. Dick | 2012 | Geochim. Cosmochim. Acta 80, 70-91 | methionine sidechain GHS |
| 2 | HPT06 | B. Hawrylak, R. Palepu and P. R. Tremaine | 2006 | J. Chem. Thermodynamics 38, 988-1007 | methyldiethanolamine and methyldiethanolammonium chloride HKF parameters |
| 59 | HDNB78 | H. C. Helgeson, J. M. Delany et al. | 1978 | Am. J. Sci. 278A, 1-229 | minerals |
| 65 | Ber88 | R. G. Berman | 1988 | J. Petrol. 29, 445-522 | minerals |
| 5 | Bla17 | P. Blanc | 2017 | Thermoddem: Update for the 2017 version | monteponite, Cd(OH)2, CdSO4, otavite, and GaOOH |
| 1 | SLOP16.5 | E. L. Shock et al. | 2016 | slop16.dat computer data file | n-octanoate: "Enthalpy corrected to be compatible with the equation ΔG=ΔH-TΔS for the formation reaction from elements. See footnote ab in table 4 of @Sho95." |
| 1 | RH72 | R. A. Robie and B. S. Hemingway | 1972 | Am. Mineral. 57, 1768-1781 | nesquehonite Cp |
| 1 | OBIGT06 | OBIGT | 2006 | See CHNOSZ vignette OBIGT.Rmd for more information | non-zero entropy of the electron based on the hydrogen ion convention |
| 157 | LH06a | D. E. LaRowe and H. C. Helgeson | 2006 | Geochim. Cosmochim. Acta 70, 4680-4724 | nucleic acid bases, nucleosides, and nucleotides |
| 81 | RG11 | L. Richard and X. Gaona | 2011 | Geochim. Cosmochim. Acta 75, 7304-7350 | organic iodine compounds |
| 398 | HOKR98 | H. C. Helgeson, C. E. Owens et al. | 1998 | Geochim. Cosmochim. Acta 62, 985-1081 | organic molecules and groups |
| 542 | RH98 | L. Richard and H. C. Helgeson | 1998 | Geochim. Cosmochim. Acta 62, 3591-3636 | organic molecules and groups |
| 39 | SH90 | E. L. Shock and H. C. Helgeson | 1990 | Geochim. Cosmochim. Acta 54, 915-945 | organic species |
| 7 | Sch10 | M. Schulte | 2010 | Aquat. Geochem. 16, 621-637 | organic sulfides |
| 137 | Ric01 | L. Richard | 2001 | Geochim. Cosmochim. Acta 65, 3827-3877 | organic sulfur compounds |
| 12 | RH95.7 | R. A. Robie and B. S. Hemingway | 1995 | U. S. Geological Survey Bull. 2131 | phase transition temperature |
| 6 | DEH+13 | J. M. Dick, K. A. Evans et al. | 2013 | Geochim. Cosmochim. Acta 122, 247-266 | phenanthrene and methylphenanthrene isomers |
| 4 | DSM+97.1 | J. D. Dale, E. L. Shock et al. | 1997 | Geochim. Cosmochim. Acta 61, 4017-4024 | phenol, and cresol isomers |
| 1 | SHD91.1 | D. A. Sverjensky, J. J. Hemley and W. M. D'Angelo | 1991 | Geochim. Cosmochim. Acta 55, 989-1004 | phlogopite: H and S modified by @Ber90, followed by G and H revision for K-bearing silicates [after @SHD91] |
| 41 | SS98a | D. C. Sassani and E. L. Shock | 1998 | Geochim. Cosmochim. Acta 62, 2643-2671 | platinum-group ions and complexes |
| 15 | SS98a.1 | D. C. Sassani and E. L. Shock | 1998 | Geochim. Cosmochim. Acta 62, 2643-2671 | platinum-group solids |
| 8 | MVT01 | L. Mercury, P. Vieillard. and Y. Tardy | 2001 | Appl. Geochem. 16, 161-181 | polymorphs of ice |
| DEW17.34 | D. A. Sverjensky et al. | 2017 | Deep Earth Water (DEW) spreadsheet | propane: @SH90 with new a1-a4 based on revised correlation to predict a1 in Sverjensky et al. (2013) | |
| DEW17.35 | D. A. Sverjensky et al. | 2017 | Deep Earth Water (DEW) spreadsheet | propanoate: Revised a1 from new delVn correlation for -1 ions | |
| 2 | LH06b.1 | D. E. LaRowe and H. C. Helgeson | 2006 | Thermochim. Acta 448, 82-106 | pyridine and piperidine |
| 21 | OBIGT.6 | J. M. Dick | 2019 | OBIGT database in CHNOSZ | recalculated values of Cp (those in @AKAE19 appear to be calculated using wrong sign on ω) and enthalpy (using ΔG=ΔH-TΔS and the entropies of the elements) |
| DEW17.6 | D. A. Sverjensky et al. | 2017 | Deep Earth Water (DEW) spreadsheet | revised volume increased in order that a1 of the complex is the sum of the a1 values of the ions | |
| DEW17.4 | D. A. Sverjensky et al. | 2017 | Deep Earth Water (DEW) spreadsheet | revised with a1 equal to the sum of the ions | |
| DEW17.2 | D. A. Sverjensky et al. | 2017 | Deep Earth Water (DEW) spreadsheet | revised with new predicted a1 for cations | |
| DEW17.201 | D. A. Sverjensky et al. | 2017 | Deep Earth Water (DEW) spreadsheet | revised with new predicted a1 for cations [corrected H for In+3; @OBIGT25] | |
| DEW17.3 | D. A. Sverjensky et al. | 2017 | Deep Earth Water (DEW) spreadsheet | revised with new predicted a1 for complex species | |
| DEW17.1 | D. A. Sverjensky et al. | 2017 | Deep Earth Water (DEW) spreadsheet | revised with new predicted a1 for ions | |
| SHA14.1 | D. A. Sverjensky et al. | 2014 | Geochim. Cosmochim. Acta 129, 125-145 | revisions for AlO2- and HAlO2 | |
| BH83 | T. S. Bowers and H. C. Helgeson | 1983 | Geochim. Cosmochim. Acta 47, 1247-1275 | rutile | |
| RHF78.4 | R. A. Robie, B. S. Hemingway and J. R. Fisher | 1978 | U. S. Geological Survey Bull. 1452 | rutile and titanite | |
| 1 | LXW21.1 | X. Liu, C. Xiao and Y. Wang | 2021 | Chem. Geol. 584, 120488 | scheelite Cp |
| 2 | WS00 | S. A. Wood and I. M. Samson | 2000 | Econ. Geol. 95, 143-182 | scheelite and ferberite; GHS and V of scheelite and V of ferberite are from @RHF78. |
| 2 | LMR06 | D. Langmuir et al. | 2006 | Geochim. Cosmochim. Acta 70, 2942-2956 | scorodite and amorphous ferric arsenate: G |
| 3 | AS01.1 | J. P. Amend and E. L. Shock | 2001 | FEMS Microbiol. Rev. 25, 175-243 | selenium and molybdenite |
| 1 | BKK77 | I. Barin, O. Knacke and O. Kubaschewski | 1977 | Thermochemical Properties of Inorganic Substances: Supplement | spherocobaltite |
| 1 | Joh92 | J. W. Johnson | 1992 | Personal calculation | steam: "Parameters given provide smooth metastable extrapolation of one-bar steam properties predicted by the @HGK84 equation of state to temperatures < the saturation temperature (99.632 C)." |
| 1 | VGT92 | O. Vidal, B. Goffé and T. Theye | 1992 | J. Metamorphic Geol. 10, 603-614 | sudoite |
| 3 | MS97.1 | T. M. McCollom and E. L. Shock | 1997 | Geochim. Cosmochim. Acta 61, 4375-4391 | sulfur |
| 1 | JOH92 | J. W. Johnson and E. H. Oelkers and H. C. Helgeson | 1992 | Comp. Geosci. 18, 899-947 | thermodynamic and electrostatic properties of H2O calculated using HO92D.f source file from SUPCRT92 modified for use in CHNOSZ |
| 1 | HGK84 | L. Haar and J. S. Gallagher and G. S. Kell | 1984 | NBS/NRC Steam Tables | thermodynamic properties of H2O outside of the critical region |
| SPRONS92.1 | H. C. Helgeson et al. | 1992 | sprons92.dat computer data file | titanite: @BH83 + "Gibbs free energies and enthalpies were corrected to be consistent with updated values of Gibbs free energies of Ca2+ and CO32- [@SH88] together with the solubilities of calcite and aragonite reported by @PB82 " | |
| DEW17.39 | D. A. Sverjensky et al. | 2017 | Deep Earth Water (DEW) spreadsheet | toluene: @PS01 with new a1 to a4 predicted with revised a1 consistent with @SHA14 | |
| 1 | DLH06.5 | J. M. Dick, D. E. LaRowe and H. C. Helgeson | 2006 | Biogeosciences 3, 311-336 | triglycine Cp, V, and HKF c1, c2, ω parameters |
| 1 | PD15 | G. S. Pokrovski and J. Dubessy | 2015 | Earth Planet. Sci. Lett. 411, 298-309 | trisulfur radical ion |
| 4 | LD12.1 | D. E. LaRowe and J. M. Dick | 2012 | Geochim. Cosmochim. Acta 80, 70-91 | updated and corrected parameters for cysteine, glycine, leucine, and methionine |
| 1 | SSB97 | E. L. Shock, D. C. Sassani and H. Betz | 1997 | Geochim. Cosmochim. Acta 61, 4245-4266 | uranium species |
| 11 | NEA20 | Grenthe et al. | 2020 | Second Update on the Chemical Thermodynamics of Uranium, Neptunium, Plutonium, Americium and Technetium | uranium, uraninite (UO2), beta-UO2.25, UO2.25, alpha-UO2.3333, beta-UO2.3333, UO2.6667, gamma-UO3, rutherfordine (UO2CO3), beta-UO2(OH)2, and Na2U2O7 |
| 9 | MBA+24 | A. Migdisov, E. Bastrakov et al. | 2024 | Geochim. Cosmochim. Acta | uranyl carbonate, chloride, sulfate, and hydroxide complexes |
| DEW17.40 | D. A. Sverjensky et al. | 2017 | Deep Earth Water (DEW) spreadsheet | urea: Revised Feb. 2015 by Dimitri: c1, c2, and omega from PS01 based on Stokes (1967) data; V from Cabani et al. (1981) with a1-a4 predicted. | |
| 24 | SH88.1 | E. L. Shock and H. C. Helgeson | 1988 | Geochim. Cosmochim. Acta 52, 2009-2036 | values of GHS |
| 1 | SH88.5 | E. L. Shock and H. C. Helgeson | 1988 | Geochim. Cosmochim. Acta 52, 2009-2036 | values of GHS; corrected H for In+3 [@OBIGT25] |
| 1 | BKK77.1 | I. Barin, O. Knacke and O. Kubaschewski | 1977 | Thermochemical Properties of Inorganic Substances: Supplement | willemite Cp |
| 2 | SSWS97.1 | E. L. Shock, D. C. Sassani et al. | 1997 | Geochim. Cosmochim. Acta 61, 907-950 | zincite and litharge |
| 1 | SLOP98.1 | E. L. Shock et al. | 1998 | slop98.dat computer data file | zincite and litharge; "These data were used in @SSWS97, but were not tabulated in the paper." |
| 4 | Got04 | M. Gottschalk | 2004 | Rev. Mineral. Geochem. 56, 83-124 | zoisite, clinozoisite, and epidote |