# OBIGT thermodynamic database

This vignette, produced on 2022-02-20, lists the references for thermodynamic data in the OBIGT database in CHNOSZ version 1.4.3. Except for Optional Data, all data are present in the default database, which is loaded when the package is attached, or by running `reset()` or `OBIGT()`.

Each section below corresponds to one of the CSV data files in the `extdata/OBIGT` package directory. Clicking on a button opens that section, which contains a list of primary references (from column `ref1` in the file) in chronological order. Any secondary references (`ref2`) are listed with bullet points under the primary reference. Each citation is followed by the number of species, and a note taken from the file `extdata/OBIGT/refs.csv`. Additional comments (from this vignette) are present for some sections.

Abbreviations: T (temperature), P (pressure), GHS (standard Gibbs energy, enthalpy, entropy), Cp (heat capacity), V (volume), HKF (revised Helgeson-Kirkham-Flowers equations).

### Aqueous Species

### Solids

### Gases
Liquids

### Optional Data

Showing citations in all data files. Press any button above to hide them.

## Aqueous H2O (3 species)

Haar et al. (1984) – 1 H2O

- Johnson et al. (1992) – 1 H2O

OBIGT (1997) – 1 “The conventional standard molal properties of the hydrogen ion are zero at any pressure and temperature” (Johnson et al., 1992)

OBIGT (2006) – 1 Non-zero entropy of the electron based on the hydrogen-ion convention

This file contains H2O, e-, and H+. The properties of H2O are listed as NA; CHNOSZ calculates its properties using a Fortran subroutine taken from SUPRCT92 (Johnson et al., 1992) (default) or using the IAPWS-95 equations (Wagner and Pruß, 2002) or the Deep Earth Water (DEW) model (Sverjensky et al., 2014).

By convention, the standard Gibbs energy of formation, entropy, and heat capacity of the aqueous proton (H+) are 0 at all T and P (e.g. Cox et al., 1989). The formation reaction of the proton can be expressed as ½H2,(g) + Z = H+, where Z is the “element” of positive charge. Because the conventional standard Gibbs energy of this reaction is 0 at all T, the standard entropy of the reaction is also constrained to be zero (cf. Puigdomenech et al., 1997). Therefore, the “element” of positive charge (Z) has zero thermodynamic properties except for an entropy, S°Tr, that is negative one-half that of H2,(g). The standard entropy of the aqueous electron, which is a solely a pseudospecies defined by e- = -Z, is opposite that of Z.

Likewise, GEM-Selektor defines “independent components” to be stoichiometric units usually consisting of elements and charge; the latter, which is named Zz and has a standard molal entropy of -65.34 J/mol/K and heat capacity of -14.418 J/mol/K (negative one-half those of gaseous hydrogen), is negated in the formula of the fictive “aqueous electron” (Kulik, 2006).

Despite these considerations, the final column of the thermodynamic database (`thermo()$OBIGT`) lists a charge of “0” for both the aqueous proton and electron. Data in this this column are used in CHNOSZ only to specify the charge that is input to the “g-function” (Tanger and Helgeson, 1988; Shock and Helgeson, 1988). Setting it to zero prevents activation of the g-function, which would result in non-zero contributions to thermodynamic properties, conflicting with the conventions mentioned above. All other calculations in CHNOSZ obtain the elemental makeup, including the correct charge for the species, by parsing the chemical formulas stored in the database.

## Aqueous Inorganic (881 species)

Shock and Helgeson (1988) – 57 ionic species

Shock et al. (1989) – 14 inorganic neutral species

Haas et al. (1995) – 249 complexes of rare earth elements

- slop98.dat – 88 “Corrected values based on data from Haas et al. (1995)”

McCollom and Shock (1997) – 2 MgSO4, NaSO4-, and HCl

- slop98.dat – 2 “Data and parameters as used by McCollom and Shock (1997).”

Shock et al. (1997b) – 231 aqueous ions and hydroxide complexes

- Shock and Helgeson (1988) – 25 values of GHS

- Sassani and Shock (1998) – 1 Rh+3

Sverjensky et al. (1997) – 92 metal complexes

- OBIGT (2017) – 1 AuCl4- renamed to AuCl4-3

Shock et al. (1997a) – 15 uranium species

Tagirov et al. (1997) – 1 aqueous HCl

Sassani and Shock (1998) – 41 platinum-group ions and complexes

Akinfiev and Zotov (2001) – 15 M+, MCl2-, M(OH)2-, MCl, and MOH (M = Au+, Ag+, or Cu+)

Plyasunov and Shock (2001) – 4 aqueous nonelectrolytes

Schulte et al. (2001) – 10 AsH3, CF4, CH3F, Cl2, ClO2, N2O, NF3, NO, PH3, and SF6

Tagirov and Schott (2001) – 17 aqueous Al+3 and complexes

- Diakonov et al. (1996) – 1 NaAl(OH)4

Nordstrom and Archer (2003) – 8 aqueous As oxides and sulfides

Akinfiev et al. (2006) – 1 AgCl3-2

Perfetti et al. (2008) – 2 As(OH)3 and AsO(OH)3

Accornero et al. (2010) – 43 metal-chromate complexes

Akinfiev and Zotov (2010) – 6 MHS and M(HS)2- (M = Au+, Ag+, or Cu+)

- Pokrovski et al. (2014) – 1 corrected H of AuHS

Liu et al. (2011) – 4 Co-chloride complexes

Tagirov et al. (2013) – 11 Pd+2 and complexes

Akinfiev and Tagirov (2014) – 13 Zn+2 and complexes

Pokrovski and Dubessy (2015) – 1 trisulfur radical ion

Tagirov et al. (2015) – 5 Pt+2 and complexes

St Clair et al. (2019) – 28 metal carbonate and bicarbonate complexes and FeSO4

Akinfiev et al. (2020) – 10 Nb and Ta species

Liu et al. (2021) – 1 H2WO4

## Aqueous Organic (692 species)

Shock and Helgeson (1990) – 47 organic species

- slop16.dat – 3 hexanol, heptanol, and octanol: “Minor differences in Gibbs energy, entropy, ω, a1, a2, a3, a4 and c1 values compared to Shock and Helgeson (1990).”

Shock (1993) – 2 ethylacetate and acetamide

Shock and Koretsky (1993) – 104 metal-acetate complexes

- slop16.dat – 32 “Enthalpy changed to be compatible with the equation ΔH=ΔG+TΔS for the formation reaction from elements.”

Shock and McKinnon (1993) – 3 CO, HCN, urea

Schulte and Shock (1993) – 10 aldehydes

- slop16.dat – 1 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 Schulte and Shock (1993).”

Shock and Koretsky (1995) – 226 metal-organic acid complexes

- slop98.dat – 6 “These data were used in Shock and Koretsky (1995), but were not tabulated in the paper.”

- slop16.dat – 55 “Enthalpy corrected to be compatible with the equation ΔG=ΔH-TΔS for the formation reaction from elements.”

Shock (1995) – 77 carboxylic acids

- slop16.dat – 2 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 Shock (1995).”

- slop16.dat – 1 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 Shock (1995).”

Dale et al. (1997) – 10 alkylphenols

Shvedov and Tremaine (1997) – 1 dimethylammonium chloride HKF parameters

Haas and Shock (1999) – 6 chloroethylene species

Prapaipong et al. (1999) – 151 metal-dicarboxylate complexes

- OBIGT (2017) – 2 charge of NpO2(Oxal), La(Succ)+, NH4(Succ)-, and NpO2(Succ) as listed by Prapaipong et al. (1999)

Plyasunov and Shock (2001) – 7 aqueous nonelectrolytes

Schulte and Rogers (2004) – 12 alkane thiols

Hawrylak et al. (2006) – 2 methyldiethanolamine and methyldiethanolammonium chloride HKF parameters

Schulte (2010) – 7 organic sulfides

Dick et al. (2013) – 6 phenanthrene and methylphenanthrene isomers

LaRowe and Amend (2016) – 15 fatty acids, saccharides, and other species

- OBIGT (2021) – 3 diaminopimelic acid, putrescine and spermidine: parameters recalculated to account for a missing [-CH2NH2] group in the group additivity equations

LaRowe and Amend (2019) – 6 dimethylamine, trimethylamine, resorcinol, phloroglucinol, cyclohexane carboxylate, and cyclohexane carboxylic acid

- Shvedov and Tremaine (1997) – 1 dimethylamine HKF parameters

## Aqueous Biotic (329 species)

Charged amino acid sidechain groups have a Z parameter that is tabulated as zero; their chemical formulas indicate the correct charge. Non-zero values of Z would yield derivatives of the omega parameter (ω) in the revised HKF equations of state for the cations and anions that are not opposites of each other. This would be incompatible with group additivity of cations and anions to give a neutral species, for which the derivatives of ω are taken to be zero (cf. Dick et al., 2006).

Amend and Helgeson (1997) – 27 amino acids GHS

- Dick et al. (2006) – 27 amino acids HKF parameters

Amend and Plyasunov (2001) – 10 carbohydrates

- slop07.dat – 10 high-temperature HKF parameters from Amend and Plyasunov (2001)

LaRowe and Helgeson (2006a) – 138 nucleic-acid bases, nucleosides, and nucleotides

- Lowe et al. (2017) – 1 adenine HKF parameters

LaRowe and Helgeson (2006a) – 4 citric acid and citrate

- Canovas and Shock (2016) – 4 citric acid species HKF a1–a4 parameters

LaRowe and Helgeson (2006b) – 32 Mg-complexed adenosine nucleotides (ATP), NAD, and NADP

Dick et al. (2006) – 38 amino acid, protein, and organic groups

- LaRowe and Dick (2012) – 1 methionine sidechain GHS

- OBIGT (2017) – 1 Incorrect values of HKF a1–a4 parameters for [-CH2NH2] were printed in Table 6 of Dick et al. (2006); corrected values are used here.

Dick et al. (2006) – 19 Gly-X-Gly tripeptides Cp, V, and HKF c1, c2, ω parameters

Dick (2007) – 4 glutathione, cystine, and cystine sidechain

LaRowe and Dick (2012) – 1 methionine GHS

- Dick et al. (2006) – 1 methionine HKF parameters

Kitadai (2014) – 12 glycine, diglycine, and triglycine (zwitterions and ions); diketopiperazine, [Gly] and [UPBB] groups

- Shock (1992) – 1 diketopiperazine GHS

- Goldberg et al. (2002) – 6 glycine, diglycine, and triglycine (+1 and -1 ions) GHS

- Dick et al. (2006) – 3 glycine, [Gly], and [UPBB] HKF parameters

- Dick et al. (2006) – 1 triglycine Cp, V, and HKF c1, c2, ω parameters

Canovas and Shock (2016) – 22 citric acid cycle metabolites

Azadi et al. (2019) – 22 metal-glycinate complexes

- OBIGT (2019) – 20 recalculated values of Cp (those in Azadi et al. (2019) appear to be calculated using wrong sign on ω) and enthalpy (using ΔG=ΔH-TΔS and the entropies of the elements)

- OBIGT (2019) – 2 Tl(Gly) and Tl(Gly)2-: change Ti to Tl

## Solid Inorganic (151 species)

Chamosite,7A and witherite were present in sprons92.dat but not in slop98.dat or later files, and are not included in CHNOSZ. The source of parameters used here for goethite is different from that in the slop files (Shock, 2009).

Helgeson et al. (1978) – 58 data for minerals and phase transitions

- Pankratz and King (1970) – 2 bornite and chalcopyrite

- Helgeson (1985) – 1 ferrosilite and siderite

- Robie and Hemingway (1995) – 1 bromellite (G and H not in SUPCRT92)

- OBIGT (2017) – 15 GHS (Tr) of the phase that is stable at 298.15 K was combined with Htr and the Cp coefficients to calculate the metastable GHS (Tr) of the phases that are stable at higher temperatures.

Robie et al. (1978) – 1 chlorargyrite

- Pankratz (1970) – 1 chlorargyrite

Robie et al. (1978) – 4 iron

- Kelley (1960) – 1 iron Cp

- OBIGT (2017) – 3 GHS (Tr) of the phase that is stable at 298.15 K was combined with Htr and the Cp coefficients to calculate the metastable GHS (Tr) of the phases that are stable at higher temperatures.

Robie et al. (1978) – 1 gibbsite GHS

- Zimmer et al. (2016) – 1 Cp parameters listed in spronsbl.dat

Vaughan and Craig (1978) – 2 linnaeite and Co-pentlandite

- Robie and Hemingway (1995) – 1 linnaeite V

- Materials Project (2020) – 1 Co-pentlandite V calculated from density of Co9S8 from Materials Project

Wagman et al. (1982) – 2 Mn(OH)2 (amorphous) and MgSO4

- Senoh et al. (1998) – 1 Mn(OH)2: Cp coefficients from linear fit to values estimated by Senoh et al. (1998)

Jackson and Helgeson (1985) – 5 Sn minerals

- OBIGT (2017) – 1 GHS (Tr) of the phase that is stable at 298.15 K was combined with Htr and the Cp coefficients to calculate the metastable GHS (Tr) of the phases that are stable at higher temperatures.

Reardon and Armstrong (1987) – 1 celestite GHS

- Helgeson et al. (1978) – 1 celestite V and Cp parameters

Hemingway et al. (1991) – 1 boehmite

- Zimmer et al. (2016) – 1 Cp parameters listed in spronsbl.dat

Parker and Khodakovskii (1995) – 1 melanterite

Robie and Hemingway (1995) – 11 gypsum, manganese, manganosite, pyrolusite, bixbyite, hausmannite, heubnerite, cattierite, cobalt, wustite, and willemite

- Kelley (1960) – 1 gypsum Cp

- Barin et al. (1977) – 1 willemite Cp

- Liu and Xiao (2020) – 1 huebnerite Cp

McCollom and Shock (1997) – 3 sulfur

- slop98.dat – 3 “Data and parameters as used by McCollom and Shock (1997).”

Shock et al. (1997b) – 2 zincite and litharge

- Helgeson et al. (1978) – 1 litharge S, V, and Cp parameters

- slop98.dat – 1 zincite and litharge; “These data were used in Shock et al. (1997b), but were not tabulated in the paper.”

Shock et al. (1997a) – 1 uraninite

Sassani and Shock (1998) – 15 platinum-group solids

Stoffregen et al. (2000) – 3 jarosite, natroalunite, and natrojarosite

Wood and Samson (2000) – 2 scheelite and ferberite; GHS and V of scheelite and V of ferberite are from Robie et al. (1978).

- Polya (1990) – 1 ferberite G, S and Cp (Cp coefficients multiplied by 4.184 to convert to J, as listed in Wood and Samson (2000), but who give a 2nd term that is off by a factor of 10). Cp at 25 °C is from Lyon and Westrum (1974).

- Liu et al. (2021) – 1 scheelite Cp

Amend and Shock (2001) – 3 selenium and molybdenite

Mercury et al. (2001) – 8 polymorphs of ice

Majzlan et al. (2003a) – 3 goethite, lepidocrocite, and maghemite GHS

- Majzlan et al. (2003b) – 3 goethite, lepidocrocite, and maghemite Cp

Nordstrom and Archer (2003) – 8 As oxide and sulfide minerals

- Zimmer et al. (2016) – 1 As(α): V listed in spronsbl.dat

Majzlan et al. (2004) – 1 hydronium jarosite

Zhu et al. (2005) – 2 barium arsenate and barium hydrogen arsenate: G

- Zimmer et al. (2016) – 2 data listed in spronsbl.dat

Langmuir et al. (2006) – 2 scorodite and amorphous ferric arsenate: G

- Zimmer et al. (2016) – 2 data listed in spronsbl.dat

Majzlan et al. (2006) – 3 coquimbite, ferricopiapite, and rhomboclase

Perfetti et al. (2008) – 3 arsenopyrite, loellingite, and westerveldite

Grevel and Majzlan (2009) – 4 kieserite, starkeyite, hexahydrite, and epsomite

Zimmer et al. (2016) – 1 dawsonite GHS

- Robie and Hemingway (1995) – 1 dawsonite: Cp coefficients corrected in Tutolo et al. (2014); Cp value at 25 °C from Bénézeth et al. (2007), citing Ferrante et al. (1976)

## Solid Organic (480 species)

Tardy et al. (1997) – 5 humic acid, microflora, and plants

Helgeson et al. (1998) – 59 organic molecules and groups

Helgeson et al. (1998) – 20 amino acids

- LaRowe and Dick (2012) – 4 updated and corrected parameters for cysteine, glycine, leucine, and methionine

Richard and Helgeson (1998) – 311 organic molecules and groups

Richard (2001) – 8 organic sulfur compounds

LaRowe and Helgeson (2006a) – 19 nucleic-acid bases, nucleosides, and nucleotides

LaRowe and Helgeson (2006b) – 9 Mg-complexed adenosine nucleotides (ATP), NAD, and NADP

Helgeson et al. (2009) – 6 kerogens (C128, C292, C406, C415, C515) and pyrobitumen (C54H42)

Richard and Gaona (2011) – 13 organic iodine compounds

LaRowe and Dick (2012) – 30 4-hydroxyproline, 5-hydroxylysine, 4 dipeptides, and sidechain and backbone groups in proteins

## Solid Berman (92 species)

This file gives the identifiying information for minerals whose properties are calculated using the formulation of Berman (1988). Thermodynamic properties for these minerals are listed as NA in `thermo()$OBIGT`; the actual data are stored separately, as CSV files in `extdata/Berman/*.csv`.

Berman (1988) – 65 minerals

- Berman (1990) – 2 almandine and ilmenite: modified H and/or S

- Sverjensky et al. (1991) – 9 G and H revisions for K- and Al-bearing silicates

- Sverjensky et al. (1991) – 1 phlogopite: H and S modified by Berman (1990), followed by G and H revision for K-bearing silicates (after Sverjensky et al., 1991)

- berman.dat (2017) – 1 antigorite: “Oct. 21, 2016: Revised volume coefficients consistent with Hilairet et al. (2006) and Yang et al. (2014)”

Berman (1990) – 1 annite

- Sverjensky et al. (1991) – 1 annite: G and H revision for K-bearing silicates (after Sverjensky et al., 1991)

Evans (1990) – 2 glaucophane and pumpellyite

- JUN92.bs (1992) – 2 data as listed in `JUN92.bs` data file

Vidal et al. (1992) – 1 sudoite

Zhu and Sverjensky (1992) – 10 F,Cl,OH biotite and apatite endmembers. GHS and V were taken from Table 6 of Zhu and Sverjensky (1992); heat capacity and volume parameters from `berman.dat`.

Vidal et al. (2001) – 2 daphnite and Mg-amesite

Gottschalk (2004) – 4 zoisite, clinozoisite, and epidote

Vidal et al. (2005) – 1 Fe-amesite

Delgado Martín and Soler i Gil (2010) – 5 hedenbergite, andradite, ferro-actinolite, grunerite, and ilvaite

Facq et al. (2014) – 1 aragonite; source of data: `berman.dat`

## Gas Inorganic (19 species)

Wagman et al. (1982) – 17 gases GHS

- Kelley (1960) – 15 gases Cp

- Amend and Shock (2001) – 2 NO and N2O

Robie and Hemingway (1995) – 2 hydrogen fluoride and hydrogen chloride

## Gas Organic (266 species)

Shock (1993) – 2 carbon monoxide and ethylene

Dale et al. (1997) – 4 phenol, and cresol isomers

Dale et al. (1997) – 6 dimethylphenol isomers

Helgeson et al. (1998) – 153 organic molecules and groups

Richard (2001) – 62 organic sulfur compounds

Richard and Gaona (2011) – 39 organic iodine compounds

## Liquid Organic (532 species)

Helgeson et al. (1998) – 186 organic molecules and groups

Richard and Helgeson (1998) – 231 organic molecules and groups

Richard (2001) – 67 organic sulfur compounds

LaRowe and Helgeson (2006b) – 2 pyridine and piperidine

Richard (2008) – 17 alkenes

Richard and Gaona (2011) – 29 organic iodine compounds

## Optional SUPCRT92 (177 species)

These minerals and aqueous species, taken from the SUPCRT92 database, were present in earlier versions of CHNOSZ but have since been superseded by Berman (1988) (minerals) and Nordstrom and Archer (2003) (H2AsO3-). The thermodynamic properties and parameters are kept here as optional data for reproducing published calculations and making comparisons with newer data. The minerals here include all of the silicates and Al-bearing minerals from Helgeson et al. (1978), as well as calcite, dolomite, hematite, and magnetite. Use `add.OBIGT("SUPCRT92")` to load the data.

NOTE: Other minerals from SUPCRT92, including native elements, sulfides, halides, sulfates, and selected carbonates and oxides that do not duplicate those in the Berman dataset, are still present in the default database (inorganic_cr.csv).

Helgeson et al. (1978) – 175 data for minerals and phase transitions

- Plummer and Busenberg (1982) – 2 aragonite and calcite

- Helgeson (1985) – 1 ferrosilite and siderite

- sprons92.dat – 24 Ca-bearing minerals; “Gibbs free energies and enthalpies were corrected to be consistent with updated values of Gibbs free energies of Ca2+ and CO32- (Shock and Helgeson, 1988) together with the solubilities of calcite and aragonite reported by Plummer and Busenberg (1982)”

- Robie and Hemingway (1995) – 6 almandine, dickite, glaucophane, grunerite, halloysite, pyrope: GHS and Cp at 25 °C

- Robie and Hemingway (1995) – 1 fluorphlogopite (Al/Si disordered) (G and H not in SUPCRT92)

- Robie and Hemingway (1995) – 1 larnite (G and H not in SUPCRT92); Cp from Kelley (1960)

- slop98.dat – 1 daphnite; “Gf and Hf from Saccocia and Seyfried (1993) TMM”

- OBIGT (2017) – 53 GHS (Tr) of the phase that is stable at 298.15 K was combined with Htr and the Cp coefficients to calculate the metastable GHS (Tr) of the phases that are stable at higher temperatures.

Robie et al. (1978) – 2 rutile and titanite

- Bowers and Helgeson (1983) – 1 rutile

- sprons92.dat – 1 titanite: Bowers and Helgeson (1983) + “Gibbs free energies and enthalpies were corrected to be consistent with updated values of Gibbs free energies of Ca2+ and CO32- (Shock and Helgeson, 1988) together with the solubilities of calcite and aragonite reported by Plummer and Busenberg (1982)”

## Optional SLOP98 (172 species)

These species, which were taken from or are linked to slop98.dat (or later versions) and were present in earlier versions of CHNOSZ, have been replaced by or are incompatible with species currently in the default database, including aqueous Al species (Tagirov and Schott, 2001), As species (Nordstrom and Archer, 2003), Au, Ag, and Cu species (Akinfiev and Zotov, 2001; Akinfiev and Zotov, 2010), Pd species (Tagirov et al., 2013), Zn species (Akinfiev and Tagirov, 2014), Pt species (Tagirov et al., 2015), Nb species (Akinfiev et al., 2020), and CoCl2+ (Liu et al., 2011). This file also contains aqueous transuranic actinide complexes, for which estimated thermodynamic properties have been reported, but no entropies of the corresponding elements at 298.15 K are available to check the self-consistency of the GHS values for the complexes. Use `add.OBIGT("SLOP98")` to load the data.

NOTE: Many other species found in slop98.dat and later versions are still present in the default database.

Shock and Helgeson (1988) – 1 H2AsO3-

Shock and Helgeson (1988) – 1 Ag+

Shock and Koretsky (1993) – 9 Ag-, Au-, Cu(I)- and Al-acetate complexes

McCollom and Shock (1997) – 1 aqueous HCl

- slop98.dat – 1 “Data and parameters as used by McCollom and Shock (1997).”

Shock et al. (1997b) – 3 aqueous ions and hydroxide complexes

Shock et al. (1997b) – 2 Au+ and Cu+

- Shock and Helgeson (1988) – 2 values of GHS

Shock et al. (1997b) – 6 arsenate and arsenite species

Shock et al. (1997b) – 5 Al+3 and Al-hydroxide complexes

Shock et al. (1997b) – 5 Zn+2 and Zn-hydroxide complexes

- Shock and Helgeson (1988) – 1 values of GHS

Sverjensky et al. (1997) – 1 metal complexes

Sverjensky et al. (1997) – 2 Au(HS)2- and Ag(HS)2-

Sverjensky et al. (1997) – 10 Au-, Ag-, Cu- and Zn-chloride complexes

Sverjensky et al. (1997) – 3 Zn-acetate complexes

- slop16.dat – 1 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 Sverjensky et al. (1997).”

Sassani and Shock (1998) – 20 Pd+2 and Pt+2 and their complexes

Murphy and Shock (1999) – 38 actinides

Prapaipong et al. (1999) – 9 metal-dicarboxylate complexes

- slop07.dat – 1 corrected charge of Pu(Oxal)+2

- OBIGT (2017) – 2 charge of NpO2(Oxal), La(Succ)+, NH4(Succ)-, and NpO2(Succ) as listed by Prapaipong et al. (1999)

Prapaipong et al. (1999) – 2 Al(Mal)+ and Al(Oxal)+

Marini and Accornero (2007) – 52 metal-arsenate and metal-arsenite complexes; linked to properties of arsenate and arsenite from Shock et al. (1997b)

- Marini and Accornero (2010) – 52 corrected values

Accornero et al. (2010) – 2 Np- and Am-chromate complexes

## Optional AD (24 species)

This file has parameters for aqueous nonelectrolytes in the Akinfiev-Diamond model (Akinfiev and Diamond, 2003). Use `add.OBIGT("AD")` to load the data; see `demo(AD)` for an example.

Akinfiev and Diamond (2003) – 10 dissolved gas species; parameters estimated from the experimental Henry’s constant

Akinfiev and Diamond (2003) – 8 dissolved gas species; parameters estimated from standard-state properties at 25 ° C

Akinfiev and Plyasunov (2014) – 6 B(OH)3, Si(OH)4, and As(OH)3

## Optional AS04 (3 species)

This file has data for aqueous SiO2 from Apps and Spycher (2004) and a HSiO3- modified to be consistent with the SiO2 here. This file also has H4SiO4 from an earlier publication (Stefánsson, 2001) that is roughly consistent with the SiO2 here. Use `add.OBIGT("AS04")` to load the data; see the vignette Regressing thermodynamic data for an example.

Sverjensky et al. (1997) – 1 HSiO3-

- OBIGT (2019) – 1 GHS recalculated by adding difference from SiO2 (Sverjensky et al., 1997) to updated values for SiO2 (Apps and Spycher, 2004)

Stefánsson (2001) – 1 aqueous H4SiO4

Apps and Spycher (2004) – 1 aqueous SiO2

## Optional DEW (210 species)

The Deep Earth Water (DEW) model extends the applicability of the revised HKF equations of state to 60 kbar. Accuracy of the thermodynamic calculations at these conditions is improved by revised correlations for the a1 HKF parameter, as described by Sverjensky et al. (2014). The data here were taken from the May 2017 and January 2019 versions of the DEW spreadsheet. The following species are present in the spreadsheet, but are not used here because the parameters are unchanged from the default database in CHNOSZ: B(OH)3, Br-, Ca+2, Cl-, Cs+, F-, H+, H2, He, I-, K+, Kr, Li+, Mg+2, Na+, Ne, O2, Rb+, Rn, SO4-2.

Besides using `add.OBIGT("DEW")` to load these data, you should also run `water("DEW")` to activate the DEW equations in CHNOSZ. See `demo(DEW)` for some examples.

Most of the comments below were transcribed from the DEW spreadsheet. (Comments in parentheses were added by JMD.)

Ruaya and Seward (1987) – 1 HCl

- DEW model (2017) – 1 Regression of Ruaya and Seward (1987) & Tagirov et al. (1997) with new full correlations

Oelkers and Helgeson (1988) – 1 KCl

- DEW model (2017) – 1 May, 2017 Fitted to logKs from Oelkers and Helgeson (1988) + retrieved logKs from Hemley experiments at 1.0 kb using the HCl referred to above

Shock and Helgeson (1988) – 56 ionic species

- Sverjensky et al. (2014) – 1 BO(OH): Revised May 2013

- Sverjensky et al. (2014) – 1 BO2-: revised a1-a4 using delkappan for BO2- instead of B(OH)4- used by Shock and Helgeson (1988); Shock et al. (1997b)

- DEW model (2017) – 42 revised with new predicted a1 for ions

- DEW model (2017) – 11 revised with new predicted a1 for cations

- DEW model (2017) – 1 revised with new predicted a1 for complex species

Shock et al. (1989) – 7 inorganic neutral species

- DEW model (2017) – 2 (Ar, Xe: parameters in DEW spreadsheet are the same as in Shock et al. (1989))

- DEW model (2017) – 4 revised with new predicted a1 for complex species

- DEW model (2017) – 1 SO2: Shock et al. (1989) with revised a1 predicted as a complex from delVn

Oelkers and Helgeson (1990) – 1 Debye-Hückel extended term parameter (bγ)

- DEW model (2019) – 1 (values listed in DEW spreadsheet)

Shock and Helgeson (1990) – 15 organic species

- DEW model (2017) – 10 revised with new predicted a1 for complex species

- DEW model (2017) – 1 isobutane: G, H, S, Cp, V from Shock and Helgeson (1990); a1 estimated with Sverjensky et al. (2014); c2 estimated with a new hydrocarbon correlation.

- DEW model (2017) – 1 propane: Shock and Helgeson (1990) with new a1-a4 based on revised correlation to predict a1 in Sverjensky et al. (2013)

- DEW model (2017) – 1 propanoate: Revised a1 from new delVn correlation for -1 ions

- DEW model (2017) – 2 formate and lactate: revised with new predicted a1 for ions

Shock and Koretsky (1993) – 2 metal-acetate complexes

- DEW model (2017) – 2 revised with new predicted a1 for complex species

Shock and McKinnon (1993) – 2 CO, HCN, urea

- DEW model (2017) – 2 revised with new predicted a1 for complex species

Hakin et al. (1994) – 1 glutamic acid

- DEW model (2017) – 1 Revised 1/22/15 based on fitting Cp and V vs T data from Hakin et al. (1994) + revised correlation for a1 from Sverjensky et al. (2014); omega from delCPr above 100 °C (Ziemer and Woolley, 2007); G, H, and S from Amend and Helgeson (1997)

Pokrovskii and Helgeson (1995) – 2 aluminum species

- Sverjensky et al. (2014) – 2 revisions for AlO2- and HAlO2

Shock (1995) – 1 carboxylic acids

- DEW model (2017) – 1 acetate: revised January 26th, 2016; new a1 value from complexes and organics correlation

Amend and Helgeson (1997) – 1 amino acids GHS

- DEW model (2019) – 1 glycinate: Amend and Helgeson (1997) for the G, H, S, Cp, V

Ho and Palmer (1997) – 2 KOH

- Sverjensky et al. (2014) – 1 Fitted to Ho and Palmer (1997) data with a1 pred. from the sum of the ions and used to predict the volume

- DEW model (2017) – 1 NaOH: Fitted to Ho and Palmer (1997) data with a1 pred. from the sum of the ions and used to predict the volume

Shock et al. (1997b) – 68 aqueous ions and hydroxide complexes

- DEW model (2017) – 1 (Al+3: parameters in DEW spreadsheet are the same as in Shock et al. (1997b))

- DEW model (2017) – 2 revised with new predicted a1 for ions

- DEW model (2017) – 21 revised with new predicted a1 for cations

- DEW model (2017) – 20 revised with new predicted a1 for complex species

- DEW model (2017) – 11 revised with a1 equal to the sum of the ions

- DEW model (2017) – 5 revised volume increased in order that a1 of the complex is the sum of the a1 values of the ions

- DEW model (2017) – 1 CaSO4: revised using exptl V and pred. a1 from new correlation

- DEW model (2017) – 3 FeOH+, FeO, HFeO2-: 31/1/17: V from estimate to have similar behavior to MgO,aq

- DEW model (2017) – 1 HSO3-: revised using published estimated V and pred. a1 from new correlation

- DEW model (2017) – 1 MgCO3: Sverjensky et al. (1997) 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.

- DEW model (2019) – 1 MgOH+: Revised by Dimitri, January, 2019; with minimum volume needed

- DEW model (2019) – 1 (Fe+2: HKF a1-a4 parameters taken from Huang and Sverjensky (2019), which are different from 2019 DEW spreadsheet)

Sverjensky et al. (1997) – 5 metal complexes

- DEW model (2017) – 3 BaCl+, CaCl+, CaCl2: with new V from the sum of a1 values of ions

- DEW model (2017) – 2 revised volume increased in order that a1 of the complex is the sum of the a1 values of the ions

Tagirov et al. (2000) – 1 FeCl+2

- DEW model (2017) – 1 29/11/16: Fit to Tagirov et al. (2000) with revised volume increased in order that a1 of the complex a bit greater than the sum of the a1 values of the ions

Plyasunov and Shock (2001) – 12 aqueous nonelectrolytes

- DEW model (2017) – 5 (acetic acid, glycine, methanol, propanoic acid, propanol: parameters in DEW spreadsheet are the same as in Plyasunov and Shock (2001))

- DEW model (2017) – 1 (ethanol: parameters in DEW spreadsheet are different from Plyasunov and Shock (2001); no comment provided)

- DEW model (2017) – 4 revised with new predicted a1 for complex species

- DEW model (2017) – 1 toluene: Plyasunov and Shock (2001) with new a1 to a4 predicted with revised a1 consistent with Sverjensky et al. (2014)

- DEW model (2017) – 1 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.

Akilan et al. (2006) – 1 MgSO4

- DEW model (2017) – 1 S, Cp, V, omega from fit to Akilan et al. (2006) and Frantz et al. (1994)

Bandura and Lvov (2006) – 1 OH-

- DEW model (2017) – 1 August 16th, 2013 fit to Bandura and Lvov (2006)

Liu et al. (2006) – 3 FeCl2+, FeCl3, FeCl4-

- DEW model (2017) – 2 FeCl2+, FeCl4-: 29/11/16: Fit to Liu et al. (2006) with revised volume increased in order that a1 of the complex a bit greater than the sum of the a1 values of the ions

- DEW model (2017) – 1 FeCl3: 29/11/16: Fit to Liu et al. (2006) with revised volume increased in order that a1 of the complex is equal to the sum of the a1 values of the ions

Sharygin et al. (2006) – 1 KSO4-

- DEW model (2017) – 1 Revised G, S and Cp to fit Noyes (1907) & Sharygin et al. (2006) with a1 of the complex equal to the sum of the a1 values of the ions

Ziemer and Woolley (2007) – 1 glutamate

- DEW model (2017) – 1 Revised 1/22/15 based on V at 25 C from Ziemer and Woolley (2007) and predicted a1, a2, and a4; c1 and c2 from fits to delCpr protonation of Ziemer and Woolley (2007); S from fitting temperature dependence of logK from Ziemer and Woolley (2007); omega predicted from S using ion correlation.

Lemke et al. (2009) – 2 diglycine and diketopiperazine

- DEW model (2017) – 1 diglycine: Jamie & Dimitri fit to exptl Cp(T) and pred. a1-a4; delGf and S from fitting logK dimerisation values from Lemke et al. (2009)

- DEW model (2017) – 1 diketopiperazine: Jamie & Dimitri fit delGf and S from to logK dimerisation values from Lemke et al. (2009); pred. a1-a4

Stefánsson et al. (2013) – 1 NaCO3-

- DEW model (2017) – 1 NaCO3-: Fit to Stefánsson et al. (2013) (80 to 200 C) & Garrels et al. (1961) (at 25 C) to get G, S and Cp; with a1 pred. from the sum of the ions and used to predict the volume

Facq et al. (2014) – 5 CO2, HCO3-, CO3-2, CaCO3, Ca+2

- DEW model (2017) – 4 (parameters in DEW spreadsheet are the same as in Facq et al. (2014))

- DEW model (2019) – 1 (Ca+2: values listed in DEW spreadsheet)

Stefánsson et al. (2014) – 1 Mg(HCO3)+

- DEW model (2017) – 1 Fit to Stefánsson et al. (2014) & Siebert and Hostetler (1977); plus revised V increased so that a1 of the complex is the sum of the a1 values of the ions

Sverjensky et al. (2014) – 2 SiO2 and Si2O4

- DEW model (2017) – 2 fit to Raman speciation and quartz solubility data

Pokrovski and Dubessy (2015) – 1 trisulfur radical ion

- DEW model (2017) – 1 S3-: Regression of data from Pokrovski and Dubessy (2015); Feb. 2015

Huang and Sverjensky (2019) – 13 ions and metal complexes

- DEW model (2019) – 12 (values from Huang and Sverjensky (2019) listed in DEW spreadsheet)

- DEW model (2019) – 1 CaO: Fitted by Dimitri to high PT retrievals from Fang

## Optional GEMSFIT (42 species)

Miron et al. (2016) and Miron et al. (2017) described an internally consistent thermodynamic dataset for aqueous species in the system Ca-Mg-Na-K-Al-Si-O-H-C-Cl that was obtained by using the GEMSFIT package.

Shock and Helgeson (1988) – 6 K+, Na+, Ca+2, Mg+2, Cl-, and OH-

- Miron et al. (2017) – 6 ΔG°f values

Shock et al. (1989) – 1 SiO2

- Miron et al. (2017) – 1 ΔG°f values

Pokrovskii and Helgeson (1997) – 1 KAl2O

- Miron et al. (2017) – 1 ΔG°f values

Sverjensky et al. (1997) – 3 NaHSiO3, CaHSiO3+, and MgHSiO3+

- Miron et al. (2017) – 3 ΔG°f values

Tagirov and Schott (2001) – 6 aqueous Al species

- Miron et al. (2017) – 6 ΔG°f values

Miron et al. (2016) – 5 aqueous NaCl, NaOH, KCl, KOH, and HCl based on new conductance experiments

- Miron et al. (2017) – 5 ΔG°f values

Miron et al. (2016) – 2 Al(OH)3 and HSiO3- derived from literature data

- Miron et al. (2017) – 2 ΔG°f values

Miron et al. (2017) – 18 aqueous species in the system Ca-Mg-Na-K-Al-Si-O-H-C-Cl

Total count of species: References were found for 3445 of 3445 species in the default OBIGT database and 628 optional species.

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