[CHNOSZ-commits] r658 - in pkg/CHNOSZ: . inst inst/extdata/OBIGT inst/extdata/adds inst/extdata/thermo vignettes
noreply at r-forge.r-project.org
noreply at r-forge.r-project.org
Sat Mar 20 09:01:26 CET 2021
Author: jedick
Date: 2021-03-20 09:01:25 +0100 (Sat, 20 Mar 2021)
New Revision: 658
Modified:
pkg/CHNOSZ/DESCRIPTION
pkg/CHNOSZ/inst/NEWS.Rd
pkg/CHNOSZ/inst/extdata/OBIGT/SLOP98.csv
pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_aq.csv
pkg/CHNOSZ/inst/extdata/OBIGT/refs.csv
pkg/CHNOSZ/inst/extdata/adds/OBIGT_check.csv
pkg/CHNOSZ/inst/extdata/thermo/stoich.csv.xz
pkg/CHNOSZ/vignettes/OBIGT.Rmd
pkg/CHNOSZ/vignettes/OBIGT.bib
Log:
Add Nb and Ta species to OBIGT/inorganic_aq.csv (Akinfiev et al., 2020)
Modified: pkg/CHNOSZ/DESCRIPTION
===================================================================
--- pkg/CHNOSZ/DESCRIPTION 2021-03-20 07:31:30 UTC (rev 657)
+++ pkg/CHNOSZ/DESCRIPTION 2021-03-20 08:01:25 UTC (rev 658)
@@ -1,6 +1,6 @@
Date: 2021-03-20
Package: CHNOSZ
-Version: 1.4.0-27
+Version: 1.4.0-28
Title: Thermodynamic Calculations and Diagrams for Geochemistry
Authors at R: c(
person("Jeffrey", "Dick", , "j3ffdick at gmail.com", role = c("aut", "cre"),
Modified: pkg/CHNOSZ/inst/NEWS.Rd
===================================================================
--- pkg/CHNOSZ/inst/NEWS.Rd 2021-03-20 07:31:30 UTC (rev 657)
+++ pkg/CHNOSZ/inst/NEWS.Rd 2021-03-20 08:01:25 UTC (rev 658)
@@ -10,7 +10,7 @@
\newcommand{\s}{\ifelse{latex}{\eqn{_{#1}}}{\ifelse{html}{\out{<sub>#1</sub>}}{#1}}}
\newcommand{\S}{\ifelse{latex}{\eqn{^{#1}}}{\ifelse{html}{\out{<sup>#1</sup>}}{^#1}}}
-\section{Changes in CHNOSZ version 1.4.0-27 (2021-03-20)}{
+\section{Changes in CHNOSZ version 1.4.0-28 (2021-03-20)}{
\subsection{NEW FEATURES}{
\itemize{
@@ -29,6 +29,29 @@
}
}
+ \subsection{DATA UPDATES}{
+ \itemize{
+
+ \item Use standard abbreviations for hematite (Hem) and magnetite (Mag) in
+ \samp{OBIGT/Berman_cr.csv}.
+
+ \item Add properties of aqueous fatty acids and saccharides to
+ \samp{OBIGT/organic_aq.csv} and associated \samp{demo/E_coli.R} (Gibbs
+ energy of biomass synthesis in \emph{E. coli}, after
+ \href{https://doi.org/10.1038/ismej.2015.227}{LaRowe and Amend, 2016}).
+
+ \item Add properties of aqueous Nb and Ta species
+ (\href{https://doi.org/10.1016/j.gca.2020.04.009}{Akinfiev et al., 2020})
+ to \samp{OBIGT/inorganic_aq.csv}.
+
+ \item Renamed \samp{CDC2_HUMAN} to \samp{CDK1_HUMAN} (UniProt:
+ \href{https://www.uniprot.org/uniprot/P06493}{P06493}) in
+ \samp{thermo/protein.csv}.
+
+ }
+ }
+
+
\subsection{OTHER CHANGES}{
\itemize{
@@ -54,22 +77,10 @@
calculation (\href{https://doi.org/10.1016/j.gca.2021.01.038}{Robinson et
al., 2021}); add Δ\emph{G}\s{pbx} color scale.
- \item Use standard abbreviations for hematite (Hem) and magnetite (Mag) in
- OBIGT/Berman_cr.csv.
-
\item Rename \samp{demo/berman.R} to \samp{potassium.R}.
\item Remove unused limSolve package from Suggests in DESCRIPTION.
- \item Renamed \samp{CDC2_HUMAN} to \samp{CDK1_HUMAN} (UniProt:
- \href{https://www.uniprot.org/uniprot/P06493}{P06493}) in
- thermo/protein.csv.
-
- \item Add properties of some aqueous species to
- \samp{OBIGT/organic_aq.csv} and associated \samp{demo/E_coli.R} (Gibbs
- energy of biomass synthesis in E. coli, after
- \href{https://doi.org/10.1038/ismej.2015.227}{LaRowe and Amend, 2016}).
-
\item Add option \code{thermo()$opt$ionize.aa} to control calculation of
properties of ionized proteins in \code{affinity()}.
Modified: pkg/CHNOSZ/inst/extdata/OBIGT/SLOP98.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/SLOP98.csv 2021-03-20 07:31:30 UTC (rev 657)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/SLOP98.csv 2021-03-20 08:01:25 UTC (rev 658)
@@ -169,3 +169,5 @@
PdCl3-,PdCl3-,PdCl3-,aq,SS98a.3,NA,2015-08-16,cal,-68390,-98890,2.5,44.6,62.9,10.9057,18.8497,-1.6645,-3.5581,46.9452,6.0491,1.5895,-1
PdCl4-2,PdCl4-2,PdCl4-2,aq,SS98a.3,NA,2015-08-16,cal,-102130,-149470,-11.7,41.4,96.8,16.1552,31.6662,-6.698,-4.088,61.6845,5.4024,3.3914,-2
CoCl+,CoCl+,CoCl+,aq,SSH97,NA,2007-10-16,cal,-45157,-53965,-11.27,17.02,-1.5,1.8028,-3.3766,7.0702,-2.6394,22.7656,0.4323,0.7191,1
+HNbO3,HNbO3,HNbO3,aq,SSWS97,NA,1995-03-15,cal,-236800,-257950,31.1,31.4,30,5.711,6.1642,3.3252,-3.0337,20.2299,3.3616,-0.471,0
+NbO3-,NbO3-,NbO3-,aq,SSWS97,NA,1997-11-13,cal,-227100,-255300,3.2,-41.1,20.4,5.0915,4.6485,3.9273,-2.9711,-3.3376,-11.4066,1.5829,-1
Modified: pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_aq.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_aq.csv 2021-03-20 07:31:30 UTC (rev 657)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_aq.csv 2021-03-20 08:01:25 UTC (rev 658)
@@ -526,8 +526,6 @@
Co+3,Co+3,Co+3,aq,SSWS97,SH88.1,1997-11-13,cal,32000,22000,-73,-24.7,-40.5,-2.8678,-14.7777,11.5439,-2.168,16.4739,-8.0659,2.6901,3
Y+3,Y+3,Y+3,aq,SSWS97,SH88.1,1997-11-13,cal,-163800,-170900,-60,-12.9,-34,-2.0463,-12.7741,10.7611,-2.2508,21.5366,-5.6622,2.489,3
Zr+4,Zr+4,Zr+4,aq,SSWS97,NA,1997-11-13,cal,-133270,-150330,-110.3,-3.1,-54.3,-4.367,-18.4377,12.9811,-2.0167,39.7423,-3.666,3.8417,4
-NbO3-,NbO3-,NbO3-,aq,SSWS97,NA,1997-11-13,cal,-227100,-255300,3.2,-41.1,20.4,5.0915,4.6485,3.9273,-2.9711,-3.3376,-11.4066,1.5829,-1
-HNbO3,HNbO3,HNbO3,aq,SSWS97,NA,1995-03-15,cal,-236800,-257950,31.1,31.4,30,5.711,6.1642,3.3252,-3.0337,20.2299,3.3616,-0.471,0
HMoO4-,HMoO4-,HMoO4-,aq,SSWS97,NA,1997-11-13,cal,-206400,-238500,32.5,28.6,40.8,7.732,11.0966,1.3908,-3.2376,33.393,2.7912,1.1359,-1
RuO4-2,RuO4-2,RuO4-2,aq,SSWS97,NA,1997-11-13,cal,-71600,-110200,6.6,-48.1,30.2,6.9502,9.1887,2.1387,-3.1588,6.6707,-12.8325,3.1145,-2
Ce+3,Ce+3,Ce+3,aq,SSWS97,SH88.1,1997-11-13,cal,-161600,-167400,-49,-47.7,-44.1,-3.4833,-16.2789,12.1302,-2.1059,-0.355,-12.751,2.3265,3
@@ -867,3 +865,13 @@
NaHCO3,NA,NaHCO3,aq,SPD+19,NA,2020-10-05,cal,-203093,-222193,38.69,47.88,NA,NA,NA,NA,NA,33.9093,6.7192,-0.0347,0
KHCO3,NA,KHCO3,aq,SPD+19,NA,2021-02-25,cal,-207103,-219419,52.08,31.95,NA,NA,NA,NA,NA,22.7051,3.4743,-0.2375,0
FeSO4,NA,FeSO4,aq,SPD+19,NA,2021-02-25,cal,-203129,-238307,-5.8,-28.4,NA,NA,NA,NA,NA,-10.8255,-8.819,-0.038,0
+HNbO3,NA,HNbO3,aq,AKK+20,NA,2021-03-20,cal,-226539,-256803,-3.64,82.798,77.961,12.4158,22.657,-3.1551,-3.7156,54.5875,13.9305,0.0119,0
+HTaO3,NA,HTaO3,aq,AKK+20,NA,2021-03-20,cal,-242833,-275401,-10.15,90.396,91.282,14.0782,28.7832,-7.9346,-3.9689,58.6881,15.7442,0.0347,0
+NbO2+,NA,NbO2+,aq,AKK+20,NA,2021-03-20,cal,-172426,-195178,-34.19,120.211,56.993,9.9318,16.4686,-0.7228,-3.4598,86.1532,21.0385,1.0563,1
+NbO3-,NA,NbO3-,aq,AKK+20,NA,2021-03-20,cal,-219884,-251041,-6.64,-53.324,55.763,9.9938,16.6199,-0.7823,-3.4661,-10.9133,-13.8971,1.7214,-1
+TaO2+,NA,TaO2+,aq,AKK+20,NA,2021-03-20,cal,-186385,-210781,-38.48,127.38,70.18,11.7607,20.9342,-2.4779,-3.6444,90.0908,22.9127,1.1263,1
+TaO3-,NA,TaO3-,aq,AKK+20,NA,2021-03-20,cal,-233235,-266837,-13.62,-46.481,68.84,11.8213,21.0822,-2.5361,-3.6505,-6.0342,-12.5026,1.8272,-1
+NbOF3,NA,NbOF3,aq,AKK+20,NA,2021-03-20,cal,-340903,-353726,62.9,-11.352,-117.29,-14.494,-39.925,14.7454,-1.1285,-5.4605,-5.0781,-0.5378,0
+TaOF3,NA,TaOF3,aq,AKK+20,NA,2021-03-20,cal,-353531,-365642,66.51,-11.173,-118.44,-14.654,-40.226,14.7116,-1.1161,-5.405,-5.0203,-0.5386,0
+HNbO3F-,NA,HNbO3F-,aq,AKK+20,NA,2021-03-20,cal,-297901,-318676,68.03,-104.73,75.003,12.2344,22.0907,-2.9325,-3.6922,-50.4591,-24.311,0.5913,-1
+HTaO3F-,NA,HTaO3F-,aq,AKK+20,NA,2021-03-20,cal,-296835,-300079,128.05,-148.17,86.4,14.0434,25.5077,-4.6685,-3.8748,-69.9033,-33.2161,1.3079,-1
Modified: pkg/CHNOSZ/inst/extdata/OBIGT/refs.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/refs.csv 2021-03-20 07:31:30 UTC (rev 657)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/refs.csv 2021-03-20 08:01:25 UTC (rev 658)
@@ -278,5 +278,6 @@
HS19,"F. Huang and D. A. Sverjensky",2019,"Geochim. Cosmochim. Acta 254, 192-230","ions and metal complexes",https://doi.org/10.1016/j.gca.2019.03.027
LA19,"D. E. LaRowe and J. P. Amend",2019,"Geomicrobiol. J. 36, 492-505","dimethylamine, trimethylamine, resorcinol, phloroglucinol, cyclohexane carboxylate, and cyclohexane carboxylic acid",https://doi.org/10.1080/01490451.2019.1573278
SPD+19,"B. St Clair et al.",2019,"ACS Earth Space Chem 3, 905-921","metal carbonate and bicarbonate complexes and FeSO<sub>4</sub>",https://doi.org/10.1021/acsearthspacechem.9b00016
+AKK+20,"N. N. Akinfiev et al.",2020,"Geochim. Cosmochim. Acta 280, 102-115","Nb and Ta species",https://doi.org/10.1016/j.gca.2020.04.009
LX20,"Liu and Xiao",2020,"Ore Geol. Rev. 117, 103289","huebnerite Cp",https://doi.org/10.1016/j.oregeorev.2019.103289
MP20,"Materials Project",2020,"mp-1513: Co9S8","Co-pentlandite V calculated from density of Co<sub>9</sub>S<sub>8</sub> from Materials Project",https://doi.org/10.17188/1191033
Modified: pkg/CHNOSZ/inst/extdata/adds/OBIGT_check.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/adds/OBIGT_check.csv 2021-03-20 07:31:30 UTC (rev 657)
+++ pkg/CHNOSZ/inst/extdata/adds/OBIGT_check.csv 2021-03-20 08:01:25 UTC (rev 658)
@@ -54,238 +54,240 @@
"OBIGT",519,"VO4-3","aq","cal",,-1.63,
"OBIGT",522,"H3VO4","aq","cal",,,-1195
"OBIGT",530,"Zr+4","aq","cal",,-1.18,
-"OBIGT",532,"HNbO3","aq","cal",,,-1244
-"OBIGT",533,"HMoO4-","aq","cal",,,-1197
-"OBIGT",537,"Hf+4","aq","cal",,-1.18,
-"OBIGT",541,"U+4","aq","cal",,-1.13,
-"OBIGT",557,"Ce+4","aq","cal",,-1.13,
-"OBIGT",558,"Pr+4","aq","cal",,-1.12,
-"OBIGT",559,"Nd+4","aq","cal",,-1.12,
-"OBIGT",560,"Pm+4","aq","cal",,-1.13,
-"OBIGT",561,"Sm+4","aq","cal",,-1.14,
-"OBIGT",562,"Eu+4","aq","cal",,-1.14,
-"OBIGT",563,"Gd+4","aq","cal",,-1.16,
-"OBIGT",564,"Tb+4","aq","cal",,-1.15,
-"OBIGT",565,"Dy+4","aq","cal",,-1.15,
-"OBIGT",566,"Ho+4","aq","cal",,-1.15,
-"OBIGT",567,"Er+4","aq","cal",,-1.15,
-"OBIGT",568,"Tm+4","aq","cal",,-1.16,
-"OBIGT",569,"Yb+4","aq","cal",,-1.16,
-"OBIGT",570,"Lu+4","aq","cal",,-1.17,
-"OBIGT",573,"KOH","aq","cal",,,-6847
-"OBIGT",579,"BeO2-2","aq","cal",,-1.17,
-"OBIGT",580,"MgOH+","aq","cal",,,11632
-"OBIGT",602,"TlOH","aq","cal",,,5739
-"OBIGT",620,"MnO","aq","cal",,,-7264
-"OBIGT",622,"MnO2-2","aq","cal",,-1.05,
-"OBIGT",628,"HFeO2","aq","cal",,,-4600
-"OBIGT",629,"FeO2-","aq","cal",,,-4641
-"OBIGT",633,"CoO2-2","aq","cal",,-1.14,
-"OBIGT",636,"NiO","aq","cal",,,-14906
-"OBIGT",638,"NiO2-2","aq","cal",,-1.16,
-"OBIGT",642,"CuO2-2","aq","cal",,-1.09,
-"OBIGT",649,"HZrO2+","aq","cal",,,6616
-"OBIGT",651,"HZrO3-","aq","cal",,,-8031
-"OBIGT",656,"CdO2-2","aq","cal",,-1.08,
-"OBIGT",659,"HHfO2+","aq","cal",,,6529
-"OBIGT",661,"HHfO3-","aq","cal",,,-8029
-"OBIGT",672,"RuCl4-2","aq","cal",,-1.09,
-"OBIGT",675,"Ru(SO4)3-4","aq","cal",,-1.8,
-"OBIGT",682,"RuCl5-2","aq","cal",,-1.49,
-"OBIGT",683,"RuCl6-3","aq","cal",,-2.39,
-"OBIGT",686,"Ru(SO4)3-3","aq","cal",,-1.3,
-"OBIGT",687,"RuOH+2","aq","cal",,,648
-"OBIGT",688,"RuO+","aq","cal",,,-2696
-"OBIGT",692,"RhCl4-2","aq","cal",,-1.14,
-"OBIGT",695,"Rh(SO4)3-4","aq","cal",,-1.82,
-"OBIGT",699,"RhCl2+","aq","cal",,4.67,
-"OBIGT",704,"Rh(SO4)3-3","aq","cal",,-1.33,
-"OBIGT",705,"RhOH+2","aq","cal",,,789
-"OBIGT",706,"RhO+","aq","cal",,,-2676
-"OBIGT",707,"CF4","aq","cal",5.9,,-2329
-"OBIGT",714,"AsH3","aq","cal",-2.67,,
-"OBIGT",775,"RuCrO4+2","aq","cal",,,-4659
-"OBIGT",797,"AgCl","aq","cal",,-1.88,
-"OBIGT",798,"AgCl2-","aq","cal",1.65,,
-"OBIGT",799,"AgCl3-2","aq","cal",,,-546
-"OBIGT",803,"CuHS","aq","cal",7.35,-16.2,
-"OBIGT",811,"ZnO2-2","aq","cal",,-1.17,
-"OBIGT",837,"S3-","aq","cal",,,661
-"OBIGT",842,"CoCl2(tet)","aq","cal",2.81,,
-"OBIGT",843,"CoCl4-2","aq","cal",1.33,-1.19,
-"OBIGT",852,"Fe(CO3)2-2","aq","cal",,,-4792
-"OBIGT",853,"Zn(CO3)2-2","aq","cal",,,-4724
-"OBIGT",854,"Cu(CO3)2-2","aq","cal",,,-4929
-"OBIGT",855,"Pb(CO3)2-2","aq","cal",,,-6676
-"OBIGT",857,"KCO3-","aq","cal",,,4996
-"OBIGT",859,"RbCO3-","aq","cal",,,-533
-"OBIGT",862,"MnHCO3+","aq","cal",,,945
-"OBIGT",870,"KHCO3","aq","cal",,,3759
-"OBIGT",872,"CH4","aq","cal",-2.61,,
-"OBIGT",877,"hexane","aq","cal",1.43,3.21,
-"OBIGT",880,"ethylene","aq","cal",6.12,-3.82,
-"OBIGT",904,"propanol","aq","cal",-1.89,,
-"OBIGT",951,"La(Ac)2+","aq","cal",,,-779
-"OBIGT",954,"Sm(Ac)+2","aq","cal",,,-660
-"OBIGT",955,"Sm(Ac)2+","aq","cal",,,-621
-"OBIGT",968,"Ca(Ac)2","aq","cal",,,-1006
-"OBIGT",984,"La(Ac)3","aq","cal",,,-564
-"OBIGT",1004,"Ce(Ac)+2","aq","cal",,,797
-"OBIGT",1005,"Ce(Ac)2+","aq","cal",,,567
-"OBIGT",1033,"urea","aq","cal",-23.26,23.32,
-"OBIGT",1046,"propanoic acid","aq","cal",1.42,,
-"OBIGT",1065,"pimelic acid","aq","cal",,,-19931
-"OBIGT",1069,"formate","aq","cal",1.96,,
-"OBIGT",1071,"propanoate","aq","cal",1.68,,
-"OBIGT",1078,"n-decanoate","aq","cal",-1.93,,
-"OBIGT",1094,"oxalate-2","aq","cal",-3.19,,
-"OBIGT",1135,"Fe(For)+","aq","cal",,,587
-"OBIGT",1136,"Fe(For)2","aq","cal",,,639
-"OBIGT",1208,"Mg(But)2","aq","cal",,,-3347811
-"OBIGT",1237,"Yb(But)+2","aq","cal",,,665
-"OBIGT",1256,"Fe(Pent)2","aq","cal",,,532
-"OBIGT",1341,"Ba(HCO3)+","aq","cal",,,-5800
-"OBIGT",1361,"Li(Mal)-","aq","cal",,-3.22,
-"OBIGT",1365,"Pb(Mal)","aq","cal",,1.16,
-"OBIGT",1369,"Pb(Succ)","aq","cal",,1.49,
-"OBIGT",1370,"Na(Oxal)-","aq","cal",,-3.14,
-"OBIGT",1371,"K(Oxal)-","aq","cal",,-2.75,
-"OBIGT",1372,"Fe(Oxal)+","aq","cal",,-2.19,
-"OBIGT",1374,"Na(Mal)-","aq","cal",,-3.11,17018
-"OBIGT",1375,"K(Mal)-","aq","cal",,-2.63,17013
-"OBIGT",1377,"La(Mal)+","aq","cal",,-1.92,
-"OBIGT",1378,"Gd(Mal)+","aq","cal",,-1.73,
-"OBIGT",1379,"Lu(Mal)+","aq","cal",,-2.25,
-"OBIGT",1380,"Yb(Mal)+","aq","cal",,-2.05,
-"OBIGT",1381,"Th(Mal)+2","aq","cal",-1.29,-4.79,
-"OBIGT",1383,"Ce(Mal)+","aq","cal",,-1.75,
-"OBIGT",1384,"Nd(Mal)+","aq","cal",4.52,,
-"OBIGT",1385,"Sm(Mal)+","aq","cal",,-1.77,
-"OBIGT",1386,"Pr(Mal)+","aq","cal",,-1.75,
-"OBIGT",1387,"Eu(Mal)+","aq","cal",,-1.87,
-"OBIGT",1388,"Tb(Mal)+","aq","cal",,-1.92,
-"OBIGT",1389,"Dy(Mal)+","aq","cal",,-1.89,
-"OBIGT",1390,"Tm(Mal)+","aq","cal",,-2.08,
-"OBIGT",1391,"Ho(Mal)+","aq","cal",,-2.08,
-"OBIGT",1392,"Er(Mal)+","aq","cal",,-2.11,
-"OBIGT",1393,"Sc(Mal)+","aq","cal",,-1.97,
-"OBIGT",1394,"Fe(Mal)+","aq","cal",,-1.97,
-"OBIGT",1395,"Na(Succ)-","aq","cal",,-2.82,
-"OBIGT",1396,"K(Succ)-","aq","cal",,-2.39,
-"OBIGT",1402,"Th(Succ)+2","aq","cal",-1.21,-4.47,
-"OBIGT",1407,"NH4(Oxal)-","aq","cal",,-2.62,
-"OBIGT",1412,"Yb(Oxal)+","aq","cal",,-2.02,
-"OBIGT",1413,"Ce(Oxal)+","aq","cal",,-1.8,
-"OBIGT",1414,"Nd(Oxal)+","aq","cal",,-1.8,
-"OBIGT",1415,"Eu(Oxal)+","aq","cal",,-1.89,
-"OBIGT",1416,"Gd(Oxal)+","aq","cal",,-1.8,
-"OBIGT",1417,"Ru(Oxal)+","aq","cal",,-2.41,
-"OBIGT",1418,"Pa(Oxal)+2","aq","cal",-1.25,-4.63,
-"OBIGT",1419,"Th(Oxal)+2","aq","cal",-1.27,-4.69,
-"OBIGT",1420,"U(Oxal)+2","aq","cal",-1.25,-4.63,
-"OBIGT",1422,"Y(Oxal)+","aq","cal",,-2.11,
-"OBIGT",1427,"La(Oxal)+","aq","cal",,-1.87,
-"OBIGT",1428,"Tb(Oxal)+","aq","cal",,-1.92,
-"OBIGT",1429,"Er(Oxal)+","aq","cal",,-2.05,
-"OBIGT",1430,"Lu(Oxal)+","aq","cal",,-2.19,
-"OBIGT",1431,"Cr(Oxal)+","aq","cal",,-2.58,
-"OBIGT",1432,"Ga(Oxal)+","aq","cal",,-2.66,
-"OBIGT",1433,"Sc(Oxal)+","aq","cal",,-2.13,
-"OBIGT",1434,"In(Oxal)+","aq","cal",,-2.19,
-"OBIGT",1435,"Sm(Oxal)+","aq","cal",,-1.84,
-"OBIGT",1436,"Cs(Mal)-","aq","cal",,-2.39,
-"OBIGT",1437,"NH4(Mal)-","aq","cal",,-2.54,
-"OBIGT",1442,"In(Mal)+","aq","cal",,-2.11,
-"OBIGT",1443,"Y(Mal)+","aq","cal",,-2.02,29999
-"OBIGT",1451,"La(Succ)+","aq","cal",,-1.52,
-"OBIGT",1452,"NH4(Succ)-","aq","cal",,-2.26,
-"OBIGT",1454,"Fe(Succ)+","aq","cal",,-1.92,
-"OBIGT",1455,"Sc(Succ)+","aq","cal",,-1.77,
-"OBIGT",1457,"Sm(Succ)+","aq","cal",,-1.48,
-"OBIGT",1458,"Er(Succ)+","aq","cal",,-1.68,
-"OBIGT",1459,"U(Succ)+2","aq","cal",-1.15,-4.27,
-"OBIGT",1463,"La(Glut)+","aq","cal",,-1.23,
-"OBIGT",1464,"Y(Glut)+","aq","cal",,-1.46,
-"OBIGT",1465,"Sc(Glut)+","aq","cal",,-1.5,
-"OBIGT",1466,"Th(Glut)+2","aq","cal",-1.09,-4.05,
-"OBIGT",1469,"Fe(Glut)+","aq","cal",,-1.05,
-"OBIGT",1470,"Sm(Glut)+","aq","cal",,-1.2,
-"OBIGT",1472,"Er(Glut)+","aq","cal",,-1.4,-4673
-"OBIGT",1474,"Ba(Adip)","aq","cal",,1.19,
-"OBIGT",1481,"Pb(Adip)","aq","cal",,1.25,
-"OBIGT",1482,"Sc(Adip)+","aq","cal",,-1.22,
-"OBIGT",1484,"Th(Adip)+2","aq","cal",-1.02,-3.76,
-"OBIGT",1485,"U(Adip)+2","aq","cal",-1,-3.71,
-"OBIGT",1487,"Li(Oxal)-","aq","cal",,-3.3,
-"OBIGT",1491,"Li(Succ)-","aq","cal",,-2.94,
-"OBIGT",1493,"Na(Glut)-","aq","cal",,-2.34,
-"OBIGT",1494,"K(Glut)-","aq","cal",,-2.05,
-"OBIGT",1495,"Li(Glut)-","aq","cal",,-2.66,
-"OBIGT",1500,"Na(Adip)-","aq","cal",,-2.05,
-"OBIGT",1501,"K(Adip)-","aq","cal",,-1.76,
-"OBIGT",1502,"Li(Adip)-","aq","cal",,-2.38,
-"OBIGT",1508,"cyclohexane","aq","cal",9.35,6.64,
-"OBIGT",1509,"Ar","aq","cal",-1.24,-8.59,
-"OBIGT",1510,"benzene","aq","cal",,-1.14,
-"OBIGT",1511,"CO2","aq","cal",-4.94,,
-"OBIGT",1512,"Xe","aq","cal",2.8,,
-"OBIGT",1520,"ethanethiol","aq","cal",,,753
-"OBIGT",1522,"n-butanethiol","aq","cal",2.19,,
-"OBIGT",1544,"methyldiethanolamine","aq","cal",1.61,,
-"OBIGT",1547,"dimethylamine","aq","J",-8.05,,
-"OBIGT",1554,"oleate","aq","J",,,39179
-"OBIGT",1555,"palmitoleate","aq","J",,,-242150
-"OBIGT",1559,"heptose","aq","J",,,-75027
-"OBIGT",1563,"N-acetylmuramic acid","aq","J",,,-38589
-"OBIGT",1564,"ethanolamine","aq","J",,,4598
-"OBIGT",1565,"diaminopimelic acid","aq","J",,,108258
-"OBIGT",1566,"putrescine","aq","J",,,108157
-"OBIGT",1567,"spermidine","aq","J",,,108263
-"OBIGT",1576,"cysteinate","aq","cal",-1,,
-"OBIGT",1602,"glucose","aq","cal",1.11,,
-"OBIGT",1630,"guanine","aq","cal",-4.26,,
-"OBIGT",1674,"dHUMP-","aq","cal",-3.13,,
-"OBIGT",1771,"MgADP-","aq","cal",-1.01,,
-"OBIGT",1782,"HNicMP(ox)","aq","cal",,9.4,
-"OBIGT",1790,"ribose-5-phosphate","aq","cal",,7.48,
-"OBIGT",1792,"ribose-5-phosphate-2","aq","cal",1.53,,
-"OBIGT",1793,"H4NADP(red)","aq","cal",1.73,,
-"OBIGT",1794,"H3NADP(red)-","aq","cal",2.41,,
-"OBIGT",1795,"H2NADP(red)-2","aq","cal",1.28,,
-"OBIGT",1796,"HNADP(red)-3","aq","cal",2.09,,
-"OBIGT",1797,"NADP(red)-4","aq","cal",1.09,,
-"OBIGT",1799,"H3NADP(ox)","aq","cal",1.05,,
-"OBIGT",1870,"diglycine+","aq","cal",-177.69,,
-"OBIGT",1871,"diglycine-","aq","cal",-49.22,,565
-"OBIGT",1872,"triglycine+","aq","cal",,1.75,
-"OBIGT",1873,"triglycine-","aq","cal",,1.78,
-"OBIGT",1932,"hydromagnesite","cr","cal",,,-2569
-"OBIGT",2009,"jarosite","cr","cal",,,20697
-"OBIGT",2010,"natrojarosite","cr","cal",,,17554
-"OBIGT",2018,"realgar,alpha","cr","J",,,768
-"OBIGT",2019,"realgar,beta","cr","J",,,989
-"OBIGT",2020,"orpiment","cr","J",,,-1036
-"OBIGT",2028,"dawsonite","cr","J",,,19466
-"OBIGT",2030,"ferberite","cr","J",1.21,,
-"OBIGT",2043,"Co-pentlandite","cr","cal",,,-3630
-"OBIGT",2064,"octadecane","cr","cal",-2.63,,
-"OBIGT",2065,"nonadecane","cr","cal",-13.32,,
-"OBIGT",2066,"eicosane","cr","cal",-2.79,,
-"OBIGT",2067,"heneicosane","cr","cal",-8.61,,
-"OBIGT",2068,"docosane","cr","cal",-2.63,,
-"OBIGT",2069,"tricosane","cr","cal",-5.22,,
-"OBIGT",2070,"tetracosane","cr","cal",-2.02,,
-"OBIGT",2071,"pentacosane","cr","cal",-2.93,,
-"OBIGT",2072,"hexacosane","cr","cal",-1.29,,
-"OBIGT",2073,"heptacosane","cr","cal",-1.23,,
-"OBIGT",2125,"carbazole","cr","cal",-43.39,,
-"OBIGT",2166,"triphenylene","cr","cal",,,541
-"OBIGT",2479,"deoxyadenosine","cr","cal",,,-2977
-"OBIGT",2637,"ethylene","gas","cal",-4.59,,
-"OBIGT",2647,"3,5-dimethylphenol","gas","cal",,,628
-"OBIGT",2957,"nonacontane","liq","cal",,,635
-"OBIGT",2964,"2-methyloctane","liq","cal",10,,
-"OBIGT",3377,"5,6-dithiadecane","liq","cal",2,,
+"OBIGT",531,"HMoO4-","aq","cal",,,-1197
+"OBIGT",535,"Hf+4","aq","cal",,-1.18,
+"OBIGT",539,"U+4","aq","cal",,-1.13,
+"OBIGT",555,"Ce+4","aq","cal",,-1.13,
+"OBIGT",556,"Pr+4","aq","cal",,-1.12,
+"OBIGT",557,"Nd+4","aq","cal",,-1.12,
+"OBIGT",558,"Pm+4","aq","cal",,-1.13,
+"OBIGT",559,"Sm+4","aq","cal",,-1.14,
+"OBIGT",560,"Eu+4","aq","cal",,-1.14,
+"OBIGT",561,"Gd+4","aq","cal",,-1.16,
+"OBIGT",562,"Tb+4","aq","cal",,-1.15,
+"OBIGT",563,"Dy+4","aq","cal",,-1.15,
+"OBIGT",564,"Ho+4","aq","cal",,-1.15,
+"OBIGT",565,"Er+4","aq","cal",,-1.15,
+"OBIGT",566,"Tm+4","aq","cal",,-1.16,
+"OBIGT",567,"Yb+4","aq","cal",,-1.16,
+"OBIGT",568,"Lu+4","aq","cal",,-1.17,
+"OBIGT",571,"KOH","aq","cal",,,-6847
+"OBIGT",577,"BeO2-2","aq","cal",,-1.17,
+"OBIGT",578,"MgOH+","aq","cal",,,11632
+"OBIGT",600,"TlOH","aq","cal",,,5739
+"OBIGT",618,"MnO","aq","cal",,,-7264
+"OBIGT",620,"MnO2-2","aq","cal",,-1.05,
+"OBIGT",626,"HFeO2","aq","cal",,,-4600
+"OBIGT",627,"FeO2-","aq","cal",,,-4641
+"OBIGT",631,"CoO2-2","aq","cal",,-1.14,
+"OBIGT",634,"NiO","aq","cal",,,-14906
+"OBIGT",636,"NiO2-2","aq","cal",,-1.16,
+"OBIGT",640,"CuO2-2","aq","cal",,-1.09,
+"OBIGT",647,"HZrO2+","aq","cal",,,6616
+"OBIGT",649,"HZrO3-","aq","cal",,,-8031
+"OBIGT",654,"CdO2-2","aq","cal",,-1.08,
+"OBIGT",657,"HHfO2+","aq","cal",,,6529
+"OBIGT",659,"HHfO3-","aq","cal",,,-8029
+"OBIGT",670,"RuCl4-2","aq","cal",,-1.09,
+"OBIGT",673,"Ru(SO4)3-4","aq","cal",,-1.8,
+"OBIGT",680,"RuCl5-2","aq","cal",,-1.49,
+"OBIGT",681,"RuCl6-3","aq","cal",,-2.39,
+"OBIGT",684,"Ru(SO4)3-3","aq","cal",,-1.3,
+"OBIGT",685,"RuOH+2","aq","cal",,,648
+"OBIGT",686,"RuO+","aq","cal",,,-2696
+"OBIGT",690,"RhCl4-2","aq","cal",,-1.14,
+"OBIGT",693,"Rh(SO4)3-4","aq","cal",,-1.82,
+"OBIGT",697,"RhCl2+","aq","cal",,4.67,
+"OBIGT",702,"Rh(SO4)3-3","aq","cal",,-1.33,
+"OBIGT",703,"RhOH+2","aq","cal",,,789
+"OBIGT",704,"RhO+","aq","cal",,,-2676
+"OBIGT",705,"CF4","aq","cal",5.9,,-2329
+"OBIGT",712,"AsH3","aq","cal",-2.67,,
+"OBIGT",773,"RuCrO4+2","aq","cal",,,-4659
+"OBIGT",795,"AgCl","aq","cal",,-1.88,
+"OBIGT",796,"AgCl2-","aq","cal",1.65,,
+"OBIGT",797,"AgCl3-2","aq","cal",,,-546
+"OBIGT",801,"CuHS","aq","cal",7.35,-16.2,
+"OBIGT",809,"ZnO2-2","aq","cal",,-1.17,
+"OBIGT",835,"S3-","aq","cal",,,661
+"OBIGT",840,"CoCl2(tet)","aq","cal",2.81,,
+"OBIGT",841,"CoCl4-2","aq","cal",1.33,-1.19,
+"OBIGT",850,"Fe(CO3)2-2","aq","cal",,,-4792
+"OBIGT",851,"Zn(CO3)2-2","aq","cal",,,-4724
+"OBIGT",852,"Cu(CO3)2-2","aq","cal",,,-4929
+"OBIGT",853,"Pb(CO3)2-2","aq","cal",,,-6676
+"OBIGT",855,"KCO3-","aq","cal",,,4996
+"OBIGT",857,"RbCO3-","aq","cal",,,-533
+"OBIGT",860,"MnHCO3+","aq","cal",,,945
+"OBIGT",868,"KHCO3","aq","cal",,,3759
+"OBIGT",873,"NbO3-","aq","cal",-1.51,,
+"OBIGT",875,"TaO3-","aq","cal",-1.61,,
+"OBIGT",879,"HTaO3F-","aq","cal",-1.15,-1.91,
+"OBIGT",880,"CH4","aq","cal",-2.61,,
+"OBIGT",885,"hexane","aq","cal",1.43,3.21,
+"OBIGT",888,"ethylene","aq","cal",6.12,-3.82,
+"OBIGT",912,"propanol","aq","cal",-1.89,,
+"OBIGT",959,"La(Ac)2+","aq","cal",,,-779
+"OBIGT",962,"Sm(Ac)+2","aq","cal",,,-660
+"OBIGT",963,"Sm(Ac)2+","aq","cal",,,-621
+"OBIGT",976,"Ca(Ac)2","aq","cal",,,-1006
+"OBIGT",992,"La(Ac)3","aq","cal",,,-564
+"OBIGT",1012,"Ce(Ac)+2","aq","cal",,,797
+"OBIGT",1013,"Ce(Ac)2+","aq","cal",,,567
+"OBIGT",1041,"urea","aq","cal",-23.26,23.32,
+"OBIGT",1054,"propanoic acid","aq","cal",1.42,,
+"OBIGT",1073,"pimelic acid","aq","cal",,,-19931
+"OBIGT",1077,"formate","aq","cal",1.96,,
+"OBIGT",1079,"propanoate","aq","cal",1.68,,
+"OBIGT",1086,"n-decanoate","aq","cal",-1.93,,
+"OBIGT",1102,"oxalate-2","aq","cal",-3.19,,
+"OBIGT",1143,"Fe(For)+","aq","cal",,,587
+"OBIGT",1144,"Fe(For)2","aq","cal",,,639
+"OBIGT",1216,"Mg(But)2","aq","cal",,,-3347811
+"OBIGT",1245,"Yb(But)+2","aq","cal",,,665
+"OBIGT",1264,"Fe(Pent)2","aq","cal",,,532
+"OBIGT",1349,"Ba(HCO3)+","aq","cal",,,-5800
+"OBIGT",1369,"Li(Mal)-","aq","cal",,-3.22,
+"OBIGT",1373,"Pb(Mal)","aq","cal",,1.16,
+"OBIGT",1377,"Pb(Succ)","aq","cal",,1.49,
+"OBIGT",1378,"Na(Oxal)-","aq","cal",,-3.14,
+"OBIGT",1379,"K(Oxal)-","aq","cal",,-2.75,
+"OBIGT",1380,"Fe(Oxal)+","aq","cal",,-2.19,
+"OBIGT",1382,"Na(Mal)-","aq","cal",,-3.11,17018
+"OBIGT",1383,"K(Mal)-","aq","cal",,-2.63,17013
+"OBIGT",1385,"La(Mal)+","aq","cal",,-1.92,
+"OBIGT",1386,"Gd(Mal)+","aq","cal",,-1.73,
+"OBIGT",1387,"Lu(Mal)+","aq","cal",,-2.25,
+"OBIGT",1388,"Yb(Mal)+","aq","cal",,-2.05,
+"OBIGT",1389,"Th(Mal)+2","aq","cal",-1.29,-4.79,
+"OBIGT",1391,"Ce(Mal)+","aq","cal",,-1.75,
+"OBIGT",1392,"Nd(Mal)+","aq","cal",4.52,,
+"OBIGT",1393,"Sm(Mal)+","aq","cal",,-1.77,
+"OBIGT",1394,"Pr(Mal)+","aq","cal",,-1.75,
+"OBIGT",1395,"Eu(Mal)+","aq","cal",,-1.87,
+"OBIGT",1396,"Tb(Mal)+","aq","cal",,-1.92,
+"OBIGT",1397,"Dy(Mal)+","aq","cal",,-1.89,
+"OBIGT",1398,"Tm(Mal)+","aq","cal",,-2.08,
+"OBIGT",1399,"Ho(Mal)+","aq","cal",,-2.08,
+"OBIGT",1400,"Er(Mal)+","aq","cal",,-2.11,
+"OBIGT",1401,"Sc(Mal)+","aq","cal",,-1.97,
+"OBIGT",1402,"Fe(Mal)+","aq","cal",,-1.97,
+"OBIGT",1403,"Na(Succ)-","aq","cal",,-2.82,
+"OBIGT",1404,"K(Succ)-","aq","cal",,-2.39,
+"OBIGT",1410,"Th(Succ)+2","aq","cal",-1.21,-4.47,
+"OBIGT",1415,"NH4(Oxal)-","aq","cal",,-2.62,
+"OBIGT",1420,"Yb(Oxal)+","aq","cal",,-2.02,
+"OBIGT",1421,"Ce(Oxal)+","aq","cal",,-1.8,
+"OBIGT",1422,"Nd(Oxal)+","aq","cal",,-1.8,
+"OBIGT",1423,"Eu(Oxal)+","aq","cal",,-1.89,
+"OBIGT",1424,"Gd(Oxal)+","aq","cal",,-1.8,
+"OBIGT",1425,"Ru(Oxal)+","aq","cal",,-2.41,
+"OBIGT",1426,"Pa(Oxal)+2","aq","cal",-1.25,-4.63,
+"OBIGT",1427,"Th(Oxal)+2","aq","cal",-1.27,-4.69,
+"OBIGT",1428,"U(Oxal)+2","aq","cal",-1.25,-4.63,
+"OBIGT",1430,"Y(Oxal)+","aq","cal",,-2.11,
+"OBIGT",1435,"La(Oxal)+","aq","cal",,-1.87,
+"OBIGT",1436,"Tb(Oxal)+","aq","cal",,-1.92,
+"OBIGT",1437,"Er(Oxal)+","aq","cal",,-2.05,
+"OBIGT",1438,"Lu(Oxal)+","aq","cal",,-2.19,
+"OBIGT",1439,"Cr(Oxal)+","aq","cal",,-2.58,
+"OBIGT",1440,"Ga(Oxal)+","aq","cal",,-2.66,
+"OBIGT",1441,"Sc(Oxal)+","aq","cal",,-2.13,
+"OBIGT",1442,"In(Oxal)+","aq","cal",,-2.19,
+"OBIGT",1443,"Sm(Oxal)+","aq","cal",,-1.84,
+"OBIGT",1444,"Cs(Mal)-","aq","cal",,-2.39,
+"OBIGT",1445,"NH4(Mal)-","aq","cal",,-2.54,
+"OBIGT",1450,"In(Mal)+","aq","cal",,-2.11,
+"OBIGT",1451,"Y(Mal)+","aq","cal",,-2.02,29999
+"OBIGT",1459,"La(Succ)+","aq","cal",,-1.52,
+"OBIGT",1460,"NH4(Succ)-","aq","cal",,-2.26,
+"OBIGT",1462,"Fe(Succ)+","aq","cal",,-1.92,
+"OBIGT",1463,"Sc(Succ)+","aq","cal",,-1.77,
+"OBIGT",1465,"Sm(Succ)+","aq","cal",,-1.48,
+"OBIGT",1466,"Er(Succ)+","aq","cal",,-1.68,
+"OBIGT",1467,"U(Succ)+2","aq","cal",-1.15,-4.27,
+"OBIGT",1471,"La(Glut)+","aq","cal",,-1.23,
+"OBIGT",1472,"Y(Glut)+","aq","cal",,-1.46,
+"OBIGT",1473,"Sc(Glut)+","aq","cal",,-1.5,
+"OBIGT",1474,"Th(Glut)+2","aq","cal",-1.09,-4.05,
+"OBIGT",1477,"Fe(Glut)+","aq","cal",,-1.05,
+"OBIGT",1478,"Sm(Glut)+","aq","cal",,-1.2,
+"OBIGT",1480,"Er(Glut)+","aq","cal",,-1.4,-4673
+"OBIGT",1482,"Ba(Adip)","aq","cal",,1.19,
+"OBIGT",1489,"Pb(Adip)","aq","cal",,1.25,
+"OBIGT",1490,"Sc(Adip)+","aq","cal",,-1.22,
+"OBIGT",1492,"Th(Adip)+2","aq","cal",-1.02,-3.76,
+"OBIGT",1493,"U(Adip)+2","aq","cal",-1,-3.71,
+"OBIGT",1495,"Li(Oxal)-","aq","cal",,-3.3,
+"OBIGT",1499,"Li(Succ)-","aq","cal",,-2.94,
+"OBIGT",1501,"Na(Glut)-","aq","cal",,-2.34,
+"OBIGT",1502,"K(Glut)-","aq","cal",,-2.05,
+"OBIGT",1503,"Li(Glut)-","aq","cal",,-2.66,
+"OBIGT",1508,"Na(Adip)-","aq","cal",,-2.05,
+"OBIGT",1509,"K(Adip)-","aq","cal",,-1.76,
+"OBIGT",1510,"Li(Adip)-","aq","cal",,-2.38,
+"OBIGT",1516,"cyclohexane","aq","cal",9.35,6.64,
+"OBIGT",1517,"Ar","aq","cal",-1.24,-8.59,
+"OBIGT",1518,"benzene","aq","cal",,-1.14,
+"OBIGT",1519,"CO2","aq","cal",-4.94,,
+"OBIGT",1520,"Xe","aq","cal",2.8,,
+"OBIGT",1528,"ethanethiol","aq","cal",,,753
+"OBIGT",1530,"n-butanethiol","aq","cal",2.19,,
+"OBIGT",1552,"methyldiethanolamine","aq","cal",1.61,,
+"OBIGT",1555,"dimethylamine","aq","J",-8.05,,
+"OBIGT",1562,"oleate","aq","J",,,39179
+"OBIGT",1563,"palmitoleate","aq","J",,,-242150
+"OBIGT",1567,"heptose","aq","J",,,-75027
+"OBIGT",1571,"N-acetylmuramic acid","aq","J",,,-38589
+"OBIGT",1572,"ethanolamine","aq","J",,,4598
+"OBIGT",1573,"diaminopimelic acid","aq","J",,,108258
+"OBIGT",1574,"putrescine","aq","J",,,108157
+"OBIGT",1575,"spermidine","aq","J",,,108263
+"OBIGT",1584,"cysteinate","aq","cal",-1,,
+"OBIGT",1610,"glucose","aq","cal",1.11,,
+"OBIGT",1638,"guanine","aq","cal",-4.26,,
+"OBIGT",1682,"dHUMP-","aq","cal",-3.13,,
+"OBIGT",1779,"MgADP-","aq","cal",-1.01,,
+"OBIGT",1790,"HNicMP(ox)","aq","cal",,9.4,
+"OBIGT",1798,"ribose-5-phosphate","aq","cal",,7.48,
+"OBIGT",1800,"ribose-5-phosphate-2","aq","cal",1.53,,
+"OBIGT",1801,"H4NADP(red)","aq","cal",1.73,,
+"OBIGT",1802,"H3NADP(red)-","aq","cal",2.41,,
+"OBIGT",1803,"H2NADP(red)-2","aq","cal",1.28,,
+"OBIGT",1804,"HNADP(red)-3","aq","cal",2.09,,
+"OBIGT",1805,"NADP(red)-4","aq","cal",1.09,,
+"OBIGT",1807,"H3NADP(ox)","aq","cal",1.05,,
+"OBIGT",1878,"diglycine+","aq","cal",-177.69,,
+"OBIGT",1879,"diglycine-","aq","cal",-49.22,,565
+"OBIGT",1880,"triglycine+","aq","cal",,1.75,
+"OBIGT",1881,"triglycine-","aq","cal",,1.78,
+"OBIGT",1940,"hydromagnesite","cr","cal",,,-2569
+"OBIGT",2017,"jarosite","cr","cal",,,20697
+"OBIGT",2018,"natrojarosite","cr","cal",,,17554
+"OBIGT",2026,"realgar,alpha","cr","J",,,768
+"OBIGT",2027,"realgar,beta","cr","J",,,989
+"OBIGT",2028,"orpiment","cr","J",,,-1036
+"OBIGT",2036,"dawsonite","cr","J",,,19466
+"OBIGT",2038,"ferberite","cr","J",1.21,,
+"OBIGT",2051,"Co-pentlandite","cr","cal",,,-3630
+"OBIGT",2072,"octadecane","cr","cal",-2.63,,
+"OBIGT",2073,"nonadecane","cr","cal",-13.32,,
+"OBIGT",2074,"eicosane","cr","cal",-2.79,,
+"OBIGT",2075,"heneicosane","cr","cal",-8.61,,
+"OBIGT",2076,"docosane","cr","cal",-2.63,,
+"OBIGT",2077,"tricosane","cr","cal",-5.22,,
+"OBIGT",2078,"tetracosane","cr","cal",-2.02,,
+"OBIGT",2079,"pentacosane","cr","cal",-2.93,,
+"OBIGT",2080,"hexacosane","cr","cal",-1.29,,
+"OBIGT",2081,"heptacosane","cr","cal",-1.23,,
+"OBIGT",2133,"carbazole","cr","cal",-43.39,,
+"OBIGT",2174,"triphenylene","cr","cal",,,541
+"OBIGT",2487,"deoxyadenosine","cr","cal",,,-2977
+"OBIGT",2645,"ethylene","gas","cal",-4.59,,
+"OBIGT",2655,"3,5-dimethylphenol","gas","cal",,,628
+"OBIGT",2965,"nonacontane","liq","cal",,,635
+"OBIGT",2972,"2-methyloctane","liq","cal",10,,
+"OBIGT",3385,"5,6-dithiadecane","liq","cal",2,,
"DEW",8,"AlO2(SiO2)-","aq","cal",,,-897
"DEW",17,"BO(OH)","aq","cal",,,-1111
"DEW",19,"Ca(HCO3)+","aq","cal",,,-2971
@@ -353,6 +355,7 @@
"SLOP98",145,"MnAsO4-","aq","cal",-1.45,,
"SLOP98",165,"AmCrO4+2","aq","cal",,,-4654
"SLOP98",169,"PdCl4-2","aq","cal",,-1.05,
+"SLOP98",171,"HNbO3","aq","cal",,,-1244
"SUPCRT92",10,"almandine","cr","cal",4.43,,
"SUPCRT92",26,"antigorite","cr","cal",,,812
"SUPCRT92",41,"clinochlore,7A","cr","cal",,,666
Modified: pkg/CHNOSZ/inst/extdata/thermo/stoich.csv.xz
===================================================================
(Binary files differ)
Modified: pkg/CHNOSZ/vignettes/OBIGT.Rmd
===================================================================
--- pkg/CHNOSZ/vignettes/OBIGT.Rmd 2021-03-20 07:31:30 UTC (rev 657)
+++ pkg/CHNOSZ/vignettes/OBIGT.Rmd 2021-03-20 08:01:25 UTC (rev 658)
@@ -354,7 +354,7 @@
<div id="D-optional-SLOP98" style="display: none">
## <a id="optional-SLOP98" class="anchor"></a> `r setfile("SLOP98.csv")`
-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 [@TS01], As species [@NA03], Au, Ag, and Cu species [@AZ01; @AZ10], Pd species [@TBZ+13], Zn species [@AT14], Pt species [@TBB15], and CoCl<sub>2</sub><sup>+</sup> [@LBT+11].
+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 [@TS01], As species [@NA03], Au, Ag, and Cu species [@AZ01; @AZ10], Pd species [@TBZ+13], Zn species [@AT14], Pt species [@TBB15], Nb species [@AKK+20], and CoCl<sub>2</sub><sup>+</sup> [@LBT+11].
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.
Modified: pkg/CHNOSZ/vignettes/OBIGT.bib
===================================================================
--- pkg/CHNOSZ/vignettes/OBIGT.bib 2021-03-20 07:31:30 UTC (rev 657)
+++ pkg/CHNOSZ/vignettes/OBIGT.bib 2021-03-20 08:01:25 UTC (rev 658)
@@ -1693,6 +1693,16 @@
doi = {10.1016/S0925-8388(98)00739-7},
}
+ at Article{AKK+20,
+ author = {Nikolay N. Akinfiev and Valentina S. Korzhinskaya and Natalia P. Kotova and Alexander F. Redkin and Alexander V. Zotov},
+ journal = {Geochimica et Cosmochimica Acta},
+ title = {Niobium and tantalum in hydrothermal fluids: Thermodynamic description of hydroxide and hydroxofluoride complexes},
+ year = {2020},
+ pages = {102--115},
+ volume = {280},
+ doi = {10.1016/j.gca.2020.04.009},
+}
+
@Book{VC78,
author = {Vaughan, David J. and Craig, James R.},
publisher = {Cambridge University Press},
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