References for thermodynamic data in CHNOSZ

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Column 'number' gives the number of times each reference appears in thermo$obigt.

See also the vignette Thermodynamic data in CHNOSZ.

number key author year citation note
88 SLOP98.10 E. L. Shock et al. 1998 "Corrected values based on data from @HSS95 "
6 SLOP98.11 E. L. Shock et al. 1998 "Data and parameters as used by @MS97. "
32 SLOP15.1 E. L. Shock et al. 2015 "Enthalpy changed to be compatible with the equation ΔH=ΔG+TΔS for the formation reaction from elements."
55 SLOP15.6 E. L. Shock et al. 2015 "Enthalpy corrected to be compatible with the equation ΔG=ΔH-TΔS for the formation reaction from elements."
1 SPRONS92.3 H. C. Helgeson et al. 1992 sprons92.dat computer data file "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)."
6 SLOP98.8 E. L. Shock et al. 1998 "These data were used in @SK95, but were not tabulated in the paper."
30 LD12 D. E. LaRowe and J. M. Dick 2012 4-hydroxyproline, 5-hydroxylysine, 4 dipeptides, and sidechain and backbone groups in proteins
10 SSW01 M. D. Schulte, E. L. Shock and R. H. Wood 2001 AsH3, CF4, CH3F, Cl2, ClO2, N2O, NF3, NO, PH3, and SF6
1 CHNOSZ.5 J. M. Dick 2017 AuCl4- renamed to AuCl4-3
3 SM93 E. L. Shock and W. B. McKinnon 1993 CO, HCN, urea
24 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 "
72 CHNOSZ.1 J. M. Dick 2017 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.
20 DLH06.2 J. M. Dick, D. E. LaRowe and H. C. Helgeson 2006 Gly-X-Gly tripeptides
1 CHNOSZ.8 J. M. Dick 2017 Incorrect values of HKF a1--a4 parameters for [-CH2NH2] were printed in Table 6 of @DLH06; corrected values are used here.
41 LH06b D. E. LaRowe and H. C. Helgeson 2006 Mg-complexed adenosine nucleotides (ATP), NAD, and NADP
1 WEP+82.2 D. D. Wagman, W. H. Evans et al. 1982 MgSO4
3 MS97 T. M. McCollom and E. L. Shock 1997 MgSO4, NaSO4-, and HCl
2 AS01 J. P. Amend and E. L. Shock 2001 NO and N2O
1 SS98a.2 D. C. Sassani and E. L. Shock 1998 Rh+3
5 JH85 K. J. Jackson and H. C. Helgeson 1985 Sn minerals
1 SLOP15.2 E. L. Shock et al. 2015 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."
38 MS99 W. M. Murphy and E. L. Shock 1999 actinides
2 SLOP15.4 E. L. Shock et al. 2015 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."
2 CHNOSZ.2 J. M. Dick 2017 alanate and glycinate: GHS as used by @DLH06
54 SK95.1 E. L. Shock and C. M. Koretsky 1995 alanate, glycinate and their complexes not included in later slop files.
10 SS93 M. D. Schulte and E. L. Shock 1993 aldehydes
12 SR04 M. D. Schulte and K. L. Rogers 2004 alkane thiols
17 Ric08 L. Richard 2008 personal communication alkenes
10 DSM+97 J. D. Dale, E. L. Shock et al. 1997 alkylphenols
40 DLH06 J. M. Dick, D. E. LaRowe and H. C. Helgeson 2006 amino acid, protein, and organic groups
20 HOKR98.1 H. C. Helgeson, C. E. Owens et al. 1998 amino acids
29 AH97b J. P. Amend and H. C. Helgeson 1997 amino acids GHS
30 DLH06.1 J. M. Dick, D. E. LaRowe and H. C. Helgeson 2006 amino acids HKF parameters
11 PS01 A. V. Plyasunov and E. L. Shock 2001 aqueous nonelectrolytes
2 PB82 L. N. Plummer and E. Busenberg 1982 aragonite and calcite
2 PK70 L. B. Pankratz and E. G. King 1970 bornite and chalcopyrite
10 AP01 J. P. Amend and A. V. Plyasunov 2001 carbohydrates
2 Sho93.1 E. L. Shock 1993 carbon monoxide and ethylene
77 Sho95 E. L. Shock 1995 carboxylic acids
4 CHNOSZ.7 J. M. Dick 2017 charge of NpO2(Oxal), La(Succ)+, NH4(Succ)-, and NpO2(Succ) as listed by @PSK99
1 Pan70 L. B. Pankratz 1970 chlorargyrite
3 RHF79 R. A. Robie, B. S. Hemingway and J. R. Fisher 1979 chlorargyrite, rutile, and titanite
6 HS99 J. R. Haas and E. L. Shock 1998 chloroethylene species
4 LH06a.1 D. E. LaRowe and H. C. Helgeson 2006 citric acid and citrate
24 CS16 P. A. Canovas III and E. L. Shock 2016 citric acid cycle metabolites
4 CS16.1 P. A. Canovas III and E. L. Shock 2016 citric acid species HKF a1--a4 parameters
249 HSS95 J. R. Haas, E. L. Shock and D. C. Sassani 1995 complexes of rare earth elements
3 MNM+06 J. Majzlan, A. Navrotsky et al. 2006 coquimbite, ferricopiapite, and rhomboclase
1 SLOP07.1 E. L. Shock et al. 2007 corrected charge of Pu(Oxal)+2
52 MA10 L. Marini and M. Accornero 2010 corrected values
1 SLOP98.2 E. L. Shock et al. 1998 daphnite; "Gf and Hf from @SS93a TMM"
4 RHF79.1 R. A. Robie, B. S. Hemingway and J. R. Fisher 1979 dickite, fluorphlogopite, halloysite, and pyrope
4 Sho92 E. L. Shock 1992 diglycine, alanylglycine, leucylglycine, and diketopiperazine
6 DSM+97.2 J. D. Dale, E. L. Shock et al. 1997 dimethylphenol isomers
4 CHNOSZ.6 J. M. Dick 2017 dipeptides not included in slop files after slop98.dat
2 Sho93 E. L. Shock 1993 ethylacetate and acetamide
2 Hel85 H. C. Helgeson 1985 ferrosilite and siderite
1 SLOP15.3 E. L. Shock et al. 2015 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."
15 Kel60 K. K. Kelley 1960 gases Cp
17 WEP+82 D. D. Wagman, W. H. Evans et al. 1982 gases GHS
4 Dic07 J. M. Dick 2007 Ph.D. Dissertation, Univ. of California glutathione, cystine, and cystine sidechain
3 MLS+03 J. Majzlan, B. E. Lang et al. 2003 goethite, lepidocrocite, and maghemite Cp
3 MGN03 J. Majzlan, K.-D. Grevel and A. Navrotsky 2003 goethite, lepidocrocite, and maghemite GHS
1 Kel60.3 K. K. Kelley 1960 gypsum Cp
1 RH95 R. A. Robie and B. S. Hemingway 1995 gypsum GHS
3 SLOP15.7 E. L. Shock et al. 2015 heptanol, hexanol, and octanol: "Minor differences in Gibbs energy, entropy, omega, a1, a2, a3, a4 and c1 values compared to @SH90."
10 SLOP07.2 E. L. Shock et al. 2007 high-temperature HKF parameters from @AP01
5 TSD97 Y. Tardy, R. Schaul, J. Duplay 1997 humic acid, microflora, and plants
1 MSB+04 J. Majzlan, R. Stevens et al. 2004 hydronium jarosite
8 MVT01 L. Mercury, P. Vieillard. and Y. Tardy 2001 ice polymorphs
252 SSWS97 E. L. Shock, D. C. Sassani et al. 1997 inorganic ions and hydroxide complexes
14 SHS89 E. L. Shock, H. C. Helgeson and D. A. Sverjensky 1989 inorganic neutral species
59 SH88 E. L. Shock and H. C. Helgeson 1988 ionic species
4 RHF79.2 R. A. Robie, B. S. Hemingway and J. R. Fisher 1979 iron
1 Kel60.2 K. K. Kelley 1960 iron Cp
3 SAJ00 R. E. Stoffregen, C. N. Alpers and J. L. Jambor 2000 jarosite, natroalunite, and natrojarosite
5 HRMNS09 H. C. Helgeson, L. Richard et al. 2009 kerogens
4 GM09 K.-D. Grevel and J. Majzlan 2009 kieserite, starkeyite, hexahydrite, and epsomite
1 Kel60.1 K. K. Kelley 1960 larnite Cp
1 HDNB78.1 H. C. Helgeson, J. M. Delany et al. 1978 litharge S, V, and Cp parameters
1 WEP+82.1 D. D. Wagman, W. H. Evans et al. 1982 manganosite
1 PK95 V. B. Parker and I. L. Khodakovskii 1995 melanterite
108 SSH97 D. A. Sverjensky, E. L. Shock and H. C. Helgeson 1997 metal complexes
113 SK93 E. L. Shock and C. M. Koretsky 1993 metal-acetate complexes
52 CHNOSZ.3 J. M. Dick 2017 metal-amino acid complexes: GHS were recalculated by adding the differences between values from @AH97b and @DLH06 for alanate or glycinate to the properties of the complexes reported by @SK95.
52 MA07 L. Marini and M. Accornero 2007 metal-arsenate and metal-arsenite complexes
45 AML10 M. Accornero, L. Marini and M. Lelli 2010 metal-chromate complexes
162 PSK99 P. Prapaipong, E. L. Shock and C. M. Koretsky 1999 metal-dicarboxylate complexes
226 SK95 E. L. Shock and C. M. Koretsky 1995 metal-organic acid complexes
1 LD12.2 D. E. LaRowe and J. M. Dick 2012 methionine GHS
1 LD12.3 D. E. LaRowe and J. M. Dick 2012 methionine sidechain GHS
2 HPT06 B. Hawrylak, R. Palepu and P. R. Tremaine 2006 methyldiethanolamine and methyldiethanolammonium chloride HKF parameters
235 HDNB78 H. C. Helgeson, J. M. Delany et al. 1978 minerals and phase transitions
1 SLOP15.5 E. L. Shock et al. 2015 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."
157 LH06a D. E. LaRowe and H. C. Helgeson 2006 nucleic-acid bases, nucleosides, and nucleotides
81 RG11 L. Richard and X. Gaona 2011 organic iodine compounds
398 HOKR98 H. C. Helgeson, C. E. Owens et al. 1998 organic molecules and groups
542 RH98 L. Richard and H. C. Helgeson 1998 organic molecules and groups
47 SH90 E. L. Shock and H. C. Helgeson 1990 organic species
7 Sch10 M. Schulte 2010 organic sulfides
137 Ric01 L. Richard 2001 organic sulfur compounds
6 DEH+13 J. M. Dick, K. A. Evans et al. 2013 phenanthrene and methylphenanthrene isomers
4 DSM+97.1 J. D. Dale, E. L. Shock et al. 1997 phenol, and cresol isomers
61 SS98a D. C. Sassani and E. L. Shock 1998 platinum-group ions and complexes
15 SS98a.1 D. C. Sassani and E. L. Shock 1998 platinum-group solids
1 CHNOSZ.4 J. M. Dick 2017 pseudo-H4SiO4
2 LH06b.1 D. E. LaRowe and H. C. Helgeson 2006 pyridine and piperidine
1 BH83 T. S. Bowers and H. C. Helgeson 1983 rutile
3 AS01.1 J. P. Amend and E. L. Shock 2001 selenium and molybdenite
1 Joh92a J. W. Johnson 1992 personal communication steam, Cp represented by the Maier-Kelley equation
3 MS97.1 T. M. McCollom and E. L. Shock 1997 sulfur
1 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 "
4 LD12.1 D. E. LaRowe and J. M. Dick 2012 updated and corrected parameters for cysteine, glycine, leucine, and methionine
1 SSB97.1 E. L. Shock, D. C. Sassani and H. Betz 1997 uraninite
15 SSB97 E. L. Shock, D. C. Sassani and H. Betz 1997 uranium species
2 SSWS97.1 E. L. Shock, D. C. Sassani et al. 1997 zincite and litharge
1 SLOP98.1 E. L. Shock et al. 1998 zincite and litharge; "These data were used in @SSWS97, but were not tabulated in the paper."