[CHNOSZ-commits] r607 - 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
Fri Sep 18 06:20:08 CEST 2020
Author: jedick
Date: 2020-09-18 06:20:07 +0200 (Fri, 18 Sep 2020)
New Revision: 607
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:
OBIGT: Add Co-chloride species from Liu et al., 2011
Modified: pkg/CHNOSZ/DESCRIPTION
===================================================================
--- pkg/CHNOSZ/DESCRIPTION 2020-09-15 07:02:15 UTC (rev 606)
+++ pkg/CHNOSZ/DESCRIPTION 2020-09-18 04:20:07 UTC (rev 607)
@@ -1,6 +1,6 @@
-Date: 2020-09-15
+Date: 2020-09-18
Package: CHNOSZ
-Version: 1.3.6-80
+Version: 1.3.6-81
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 2020-09-15 07:02:15 UTC (rev 606)
+++ pkg/CHNOSZ/inst/NEWS.Rd 2020-09-18 04:20:07 UTC (rev 607)
@@ -9,7 +9,7 @@
\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 1.3.6-80 (2020-09-15)}{
+\section{Changes in CHNOSZ version 1.3.6-81 (2020-09-18)}{
\subsection{MAJOR CHANGES}{
\itemize{
@@ -91,6 +91,9 @@
loellingite, westerveldite, and aqueous As(OH)\s{3} and AsO(OH)\s{3} from
\href{https://doi.org/10.1016/j.gca.2007.11.017}{Perfetti et al., 2008}.
+ \item \samp{inorganic_aq.csv}: Add Co-chloride species from
+ \href{https://doi.org/10.1016/j.gca.2010.12.002}{Liu et al., 2018}.
+
\item \samp{inorganic_cr.csv}: Add manganese and Mn oxides (manganosite,
pyrolusite, bixbyite, and hausmannite) from
\href{https://pubs.er.usgs.gov/publication/b2131}{Robie and Hemingway,
@@ -101,7 +104,7 @@
(GHS) and \href{https://doi.org/10.1016/S0925-8388(98)00739-7}{Senoh et
al., 1998} (estimated Cp values).
- \item Add huebnerite (MnWO\s{4}) from
+ \item \samp{inorganic_cr.csv}: Add huebnerite (MnWO\s{4}) from
\href{https://doi.org/10.1016/j.oregeorev.2019.103289}{Liu and Xiao,
2020}.
@@ -280,6 +283,8 @@
\item TODO: add empty diagram -> exceed.Ttr hint to anintro.Rmd.
+ \item TODO: replace CoCl2-4 example in anintro.Rmd with different species
+ (CoCl2-4 has been added to OBIGT).
}
}
Modified: pkg/CHNOSZ/inst/extdata/OBIGT/SLOP98.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/SLOP98.csv 2020-09-15 07:02:15 UTC (rev 606)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/SLOP98.csv 2020-09-18 04:20:07 UTC (rev 607)
@@ -168,3 +168,4 @@
PdCl2,PdCl2,PdCl2,aq,SS98a.3,NA,2015-08-16,cal,-34080,-51390,4.2,37.8,32.4,6.1933,7.3404,2.8664,-3.0824,28.0429,4.665,-0.03,0
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
Modified: pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_aq.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_aq.csv 2020-09-15 07:02:15 UTC (rev 606)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_aq.csv 2020-09-18 04:20:07 UTC (rev 607)
@@ -387,7 +387,6 @@
BeCl+,BeCl+,BeCl+,aq,SSH97,NA,1997-10-02,cal,-115316,-124998,92.31,31.19,-2.06,1.1974,-4.8548,7.6512,-2.5783,16.6475,3.3197,-0.8467,1
BeCl2,BeCl2,BeCl2,aq,SSH97,NA,1997-10-02,cal,-145521,-156432,130.44,57.74,23.95,5.0297,4.5026,3.9733,-2.9651,39.653,8.7262,-0.038,0
FeCl+2,FeCl+2,FeCl+2,aq,SSH97,NA,1997-10-02,cal,-37518,-50820,-42.74,3.37,-22.34,-0.7164,-9.5277,9.4878,-2.3851,23.8149,-2.3482,1.7013,2
-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
CdCl+,CdCl+,CdCl+,aq,SSH97,NA,1997-10-02,cal,-52627,-59392,0.75,26.47,8.42,3.099,-0.2116,5.8262,-2.7702,26.6485,2.3572,0.5394,1
CdCl2,CdCl2,CdCl2,aq,SSH97,NA,1997-10-02,cal,-84851,-101362,10.31,48.52,35.62,6.6265,8.4016,2.4408,-3.1263,34.2501,6.8482,-0.038,0
CdCl3-,CdCl3-,CdCl3-,aq,SSH97,NA,1997-10-02,cal,-115971,-144916,10.86,62.74,65.93,11.2826,19.7705,-2.0276,-3.5963,56.4451,9.7459,1.4662,-1
@@ -836,3 +835,7 @@
S3-,NA,S3-,aq,PD15,NA,2018-08-02,cal,13160,10840,28.6,62.3,37.7,2.5,19.9,9.2,-3.6,50.2,9.6,0.8,-1
As(OH)3,NA,As(OH)3,aq,PPB+08.1,NA,2020-07-27,J,-639800,-737300,212.4,85,47.5,45.2,16.1,43.7,-18,186.2,-47.7,0.52,0
AsO(OH)3,NA,AsO(OH)3,aq,PPB+08.1,NA,2020-07-27,J,-766300,-898600,198.3,105,53,48.1,11.7,54.4,-12.6,198.7,-42.1,1,0
+CoCl+,NA,CoCl+,aq,LBT+11,NA,2020-09-18,cal,-45107.8,-51953.1,-4.69,-2.83,-1.5,2.1345,-2.5699,6.6399,-2.6728,19.6416,-3.6228,1.7005,1
+CoCl2(oct),NA,CoCl2,aq,LBT+11,NA,2020-09-18,cal,-75781.9,-93044.7,2.62,1.11,25.06,5.1814,4.8721,3.4447,-2.9805,6.1805,-2.8194,-0.038,0
+CoCl2(tet),NA,CoCl2,aq,LBT+11,NA,2020-09-18,cal,-73419.7,-96173.2,-15.7962,139.332,25.06,5.1814,4.8721,3.4448,-2.9805,90.315,25.336,-0.038,0
+CoCl4-2,NA,CoCl4-2,aq,LBT+11,NA,2020-09-18,cal,-134150,-171558,19.55,72.09,27.74,6.5467,8.2069,2.013,-3.1183,76.3357,11.6389,2.9159,-2
Modified: pkg/CHNOSZ/inst/extdata/OBIGT/refs.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/refs.csv 2020-09-15 07:02:15 UTC (rev 606)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/refs.csv 2020-09-18 04:20:07 UTC (rev 607)
@@ -179,6 +179,7 @@
DS10,"J. Delgado Martin and A. Soler i Gil",2010,"Eur. J. Mineral. 22, 363-380","hedenbergite, andradite, ferro-actinolite, grunerite, and ilvaite",https://doi.org/10.1127/0935-1221/2010/0022-2021
MA10,"L. Marini and M. Accornero",2010,"Environ. Earth Sci. 59, 1601-1606","corrected values",https://doi.org/10.1007/s12665-009-0369-x
Sch10,"M. Schulte",2010,"Aquat. Geochem. 16, 621-637","organic sulfides",https://doi.org/10.1007/s10498-010-9102-3
+LBT+11,"W. Liu et al.",2011,"Geochim. Cosmochim. Acta 75, 1227-1248","Co-chloride complexes",https://doi.org/10.1016/j.gca.2010.12.002
RG11,"L. Richard and X. Gaona",2011,"Geochim. Cosmochim. Acta 75, 7304-7350","organic iodine compounds",https://doi.org/10.1016/j.gca.2011.07.030
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",https://doi.org/10.1016/j.gca.2011.11.041
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",https://doi.org/10.1016/j.gca.2011.11.041
Modified: pkg/CHNOSZ/inst/extdata/adds/OBIGT_check.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/adds/OBIGT_check.csv 2020-09-15 07:02:15 UTC (rev 606)
+++ pkg/CHNOSZ/inst/extdata/adds/OBIGT_check.csv 2020-09-18 04:20:07 UTC (rev 607)
@@ -32,241 +32,243 @@
"OBIGT",388,"MnSO4","aq","cal",,,1203
"OBIGT",389,"BeCl+","aq","cal",,,-33235
"OBIGT",390,"BeCl2","aq","cal",,,-33228
-"OBIGT",400,"AuCl4-3","aq","cal",,,117800
-"OBIGT",405,"InCl+2","aq","cal",,,7342
-"OBIGT",406,"BeF+","aq","cal",,,-33233
-"OBIGT",407,"BeF2","aq","cal",,,-33220
-"OBIGT",408,"BeF3-1","aq","cal",,,-33211
-"OBIGT",409,"BeF4-2","aq","cal",,,-33199
-"OBIGT",422,"InF+2","aq","cal",,,7347
-"OBIGT",433,"CuCl4-2","aq","cal",,-1.07,
-"OBIGT",435,"ReO4-","aq","cal",-1.26,,
-"OBIGT",442,"WO4-2","aq","cal",,,19984
-"OBIGT",444,"PO4-3","aq","cal",,-1.72,
-"OBIGT",451,"UO2+2","aq","cal",-1.1,,
-"OBIGT",452,"Th+4","aq","cal",,-1.14,
-"OBIGT",456,"In+3","aq","cal",,,7335
-"OBIGT",471,"P2O7-4","aq","cal",,-2.11,
-"OBIGT",472,"HP2O7-3","aq","cal",,-1.42,
-"OBIGT",486,"SO3-2","aq","cal",,-1.02,
-"OBIGT",494,"S2O6-2","aq","cal",,,-607
-"OBIGT",497,"S5O6-2","aq","cal",,,664
-"OBIGT",520,"VO4-3","aq","cal",,-1.63,
-"OBIGT",523,"H3VO4","aq","cal",,,-1195
-"OBIGT",531,"Zr+4","aq","cal",,-1.18,
-"OBIGT",533,"HNbO3","aq","cal",,,-1244
-"OBIGT",534,"HMoO4-","aq","cal",,,-1197
-"OBIGT",538,"Hf+4","aq","cal",,-1.18,
-"OBIGT",542,"U+4","aq","cal",,-1.13,
-"OBIGT",558,"Ce+4","aq","cal",,-1.13,
-"OBIGT",559,"Pr+4","aq","cal",,-1.12,
-"OBIGT",560,"Nd+4","aq","cal",,-1.12,
-"OBIGT",561,"Pm+4","aq","cal",,-1.13,
-"OBIGT",562,"Sm+4","aq","cal",,-1.14,
-"OBIGT",563,"Eu+4","aq","cal",,-1.14,
-"OBIGT",564,"Gd+4","aq","cal",,-1.16,
-"OBIGT",565,"Tb+4","aq","cal",,-1.15,
-"OBIGT",566,"Dy+4","aq","cal",,-1.15,
-"OBIGT",567,"Ho+4","aq","cal",,-1.15,
-"OBIGT",568,"Er+4","aq","cal",,-1.15,
-"OBIGT",569,"Tm+4","aq","cal",,-1.16,
-"OBIGT",570,"Yb+4","aq","cal",,-1.16,
-"OBIGT",571,"Lu+4","aq","cal",,-1.17,
-"OBIGT",574,"KOH","aq","cal",,,-6847
-"OBIGT",580,"BeO2-2","aq","cal",,-1.17,
-"OBIGT",581,"MgOH+","aq","cal",,,11632
-"OBIGT",603,"TlOH","aq","cal",,,5739
-"OBIGT",621,"MnO","aq","cal",,,-7264
-"OBIGT",623,"MnO2-2","aq","cal",,-1.05,
-"OBIGT",629,"HFeO2","aq","cal",,,-4600
-"OBIGT",630,"FeO2-","aq","cal",,,-4641
-"OBIGT",634,"CoO2-2","aq","cal",,-1.14,
-"OBIGT",637,"NiO","aq","cal",,,-14906
-"OBIGT",639,"NiO2-2","aq","cal",,-1.16,
-"OBIGT",643,"CuO2-2","aq","cal",,-1.09,
-"OBIGT",650,"HZrO2+","aq","cal",,,6616
-"OBIGT",652,"HZrO3-","aq","cal",,,-8031
-"OBIGT",657,"CdO2-2","aq","cal",,-1.08,
-"OBIGT",660,"HHfO2+","aq","cal",,,6529
-"OBIGT",662,"HHfO3-","aq","cal",,,-8029
-"OBIGT",673,"RuCl4-2","aq","cal",,-1.09,
-"OBIGT",676,"Ru(SO4)3-4","aq","cal",,-1.8,
-"OBIGT",683,"RuCl5-2","aq","cal",,-1.49,
-"OBIGT",684,"RuCl6-3","aq","cal",,-2.39,
-"OBIGT",687,"Ru(SO4)3-3","aq","cal",,-1.3,
-"OBIGT",688,"RuOH+2","aq","cal",,,648
-"OBIGT",689,"RuO+","aq","cal",,,-2696
-"OBIGT",693,"RhCl4-2","aq","cal",,-1.14,
-"OBIGT",696,"Rh(SO4)3-4","aq","cal",,-1.82,
-"OBIGT",700,"RhCl2+","aq","cal",,4.67,
-"OBIGT",705,"Rh(SO4)3-3","aq","cal",,-1.33,
-"OBIGT",706,"RhOH+2","aq","cal",,,789
-"OBIGT",707,"RhO+","aq","cal",,,-2676
-"OBIGT",708,"CF4","aq","cal",5.9,,-2329
-"OBIGT",715,"AsH3","aq","cal",-2.67,,
-"OBIGT",776,"RuCrO4+2","aq","cal",,,-4659
-"OBIGT",798,"AgCl","aq","cal",,-1.88,
-"OBIGT",799,"AgCl2-","aq","cal",1.65,,
-"OBIGT",800,"AgCl3-2","aq","cal",,,-546
-"OBIGT",804,"CuHS","aq","cal",7.35,-16.2,
-"OBIGT",812,"ZnO2-2","aq","cal",,-1.17,
-"OBIGT",838,"S3-","aq","cal",,,661
-"OBIGT",841,"CH4","aq","cal",-2.61,,
-"OBIGT",846,"hexane","aq","cal",1.43,3.21,
-"OBIGT",849,"ethylene","aq","cal",6.12,-3.82,
-"OBIGT",873,"propanol","aq","cal",-1.89,,
-"OBIGT",920,"La(Ac)2+","aq","cal",,,-779
-"OBIGT",923,"Sm(Ac)+2","aq","cal",,,-660
-"OBIGT",924,"Sm(Ac)2+","aq","cal",,,-621
-"OBIGT",937,"Ca(Ac)2","aq","cal",,,-1006
-"OBIGT",953,"La(Ac)3","aq","cal",,,-564
-"OBIGT",973,"Ce(Ac)+2","aq","cal",,,797
-"OBIGT",974,"Ce(Ac)2+","aq","cal",,,567
-"OBIGT",1002,"urea","aq","cal",-23.26,23.32,
-"OBIGT",1015,"propanoic acid","aq","cal",1.42,,
-"OBIGT",1034,"pimelic acid","aq","cal",,,-19931
-"OBIGT",1038,"formate","aq","cal",1.96,,
-"OBIGT",1040,"propanoate","aq","cal",1.68,,
-"OBIGT",1047,"n-decanoate","aq","cal",-1.93,,
-"OBIGT",1063,"oxalate-2","aq","cal",-3.19,,
-"OBIGT",1104,"Fe(For)+","aq","cal",,,587
-"OBIGT",1105,"Fe(For)2","aq","cal",,,639
-"OBIGT",1177,"Mg(But)2","aq","cal",,,-3347811
-"OBIGT",1206,"Yb(But)+2","aq","cal",,,665
-"OBIGT",1225,"Fe(Pent)2","aq","cal",,,532
-"OBIGT",1310,"Ba(HCO3)+","aq","cal",,,-5800
-"OBIGT",1330,"Li(Mal)-","aq","cal",,-3.22,
-"OBIGT",1334,"Pb(Mal)","aq","cal",,1.16,
-"OBIGT",1338,"Pb(Succ)","aq","cal",,1.49,
-"OBIGT",1339,"Na(Oxal)-","aq","cal",,-3.14,
-"OBIGT",1340,"K(Oxal)-","aq","cal",,-2.75,
-"OBIGT",1341,"Fe(Oxal)+","aq","cal",,-2.19,
-"OBIGT",1343,"Na(Mal)-","aq","cal",,-3.11,17018
-"OBIGT",1344,"K(Mal)-","aq","cal",,-2.63,17013
-"OBIGT",1346,"La(Mal)+","aq","cal",,-1.92,
-"OBIGT",1347,"Gd(Mal)+","aq","cal",,-1.73,
-"OBIGT",1348,"Lu(Mal)+","aq","cal",,-2.25,
-"OBIGT",1349,"Yb(Mal)+","aq","cal",,-2.05,
-"OBIGT",1350,"Th(Mal)+2","aq","cal",-1.29,-4.79,
-"OBIGT",1352,"Ce(Mal)+","aq","cal",,-1.75,
-"OBIGT",1353,"Nd(Mal)+","aq","cal",4.52,,
-"OBIGT",1354,"Sm(Mal)+","aq","cal",,-1.77,
-"OBIGT",1355,"Pr(Mal)+","aq","cal",,-1.75,
-"OBIGT",1356,"Eu(Mal)+","aq","cal",,-1.87,
-"OBIGT",1357,"Tb(Mal)+","aq","cal",,-1.92,
-"OBIGT",1358,"Dy(Mal)+","aq","cal",,-1.89,
-"OBIGT",1359,"Tm(Mal)+","aq","cal",,-2.08,
-"OBIGT",1360,"Ho(Mal)+","aq","cal",,-2.08,
-"OBIGT",1361,"Er(Mal)+","aq","cal",,-2.11,
-"OBIGT",1362,"Sc(Mal)+","aq","cal",,-1.97,
-"OBIGT",1363,"Fe(Mal)+","aq","cal",,-1.97,
-"OBIGT",1364,"Na(Succ)-","aq","cal",,-2.82,
-"OBIGT",1365,"K(Succ)-","aq","cal",,-2.39,
-"OBIGT",1371,"Th(Succ)+2","aq","cal",-1.21,-4.47,
-"OBIGT",1376,"NH4(Oxal)-","aq","cal",,-2.62,
-"OBIGT",1381,"Yb(Oxal)+","aq","cal",,-2.02,
-"OBIGT",1382,"Ce(Oxal)+","aq","cal",,-1.8,
-"OBIGT",1383,"Nd(Oxal)+","aq","cal",,-1.8,
-"OBIGT",1384,"Eu(Oxal)+","aq","cal",,-1.89,
-"OBIGT",1385,"Gd(Oxal)+","aq","cal",,-1.8,
-"OBIGT",1386,"Ru(Oxal)+","aq","cal",,-2.41,
-"OBIGT",1387,"Pa(Oxal)+2","aq","cal",-1.25,-4.63,
-"OBIGT",1388,"Th(Oxal)+2","aq","cal",-1.27,-4.69,
-"OBIGT",1389,"U(Oxal)+2","aq","cal",-1.25,-4.63,
-"OBIGT",1391,"Y(Oxal)+","aq","cal",,-2.11,
-"OBIGT",1396,"La(Oxal)+","aq","cal",,-1.87,
-"OBIGT",1397,"Tb(Oxal)+","aq","cal",,-1.92,
-"OBIGT",1398,"Er(Oxal)+","aq","cal",,-2.05,
-"OBIGT",1399,"Lu(Oxal)+","aq","cal",,-2.19,
-"OBIGT",1400,"Cr(Oxal)+","aq","cal",,-2.58,
-"OBIGT",1401,"Ga(Oxal)+","aq","cal",,-2.66,
-"OBIGT",1402,"Sc(Oxal)+","aq","cal",,-2.13,
-"OBIGT",1403,"In(Oxal)+","aq","cal",,-2.19,
-"OBIGT",1404,"Sm(Oxal)+","aq","cal",,-1.84,
-"OBIGT",1405,"Cs(Mal)-","aq","cal",,-2.39,
-"OBIGT",1406,"NH4(Mal)-","aq","cal",,-2.54,
-"OBIGT",1411,"In(Mal)+","aq","cal",,-2.11,
-"OBIGT",1412,"Y(Mal)+","aq","cal",,-2.02,29999
-"OBIGT",1420,"La(Succ)+","aq","cal",,-1.52,
-"OBIGT",1421,"NH4(Succ)-","aq","cal",,-2.26,
-"OBIGT",1423,"Fe(Succ)+","aq","cal",,-1.92,
-"OBIGT",1424,"Sc(Succ)+","aq","cal",,-1.77,
-"OBIGT",1426,"Sm(Succ)+","aq","cal",,-1.48,
-"OBIGT",1427,"Er(Succ)+","aq","cal",,-1.68,
-"OBIGT",1428,"U(Succ)+2","aq","cal",-1.15,-4.27,
-"OBIGT",1432,"La(Glut)+","aq","cal",,-1.23,
-"OBIGT",1433,"Y(Glut)+","aq","cal",,-1.46,
-"OBIGT",1434,"Sc(Glut)+","aq","cal",,-1.5,
-"OBIGT",1435,"Th(Glut)+2","aq","cal",-1.09,-4.05,
-"OBIGT",1438,"Fe(Glut)+","aq","cal",,-1.05,
-"OBIGT",1439,"Sm(Glut)+","aq","cal",,-1.2,
-"OBIGT",1441,"Er(Glut)+","aq","cal",,-1.4,-4673
-"OBIGT",1443,"Ba(Adip)","aq","cal",,1.19,
-"OBIGT",1450,"Pb(Adip)","aq","cal",,1.25,
-"OBIGT",1451,"Sc(Adip)+","aq","cal",,-1.22,
-"OBIGT",1453,"Th(Adip)+2","aq","cal",-1.02,-3.76,
-"OBIGT",1454,"U(Adip)+2","aq","cal",-1,-3.71,
-"OBIGT",1456,"Li(Oxal)-","aq","cal",,-3.3,
-"OBIGT",1460,"Li(Succ)-","aq","cal",,-2.94,
-"OBIGT",1462,"Na(Glut)-","aq","cal",,-2.34,
-"OBIGT",1463,"K(Glut)-","aq","cal",,-2.05,
-"OBIGT",1464,"Li(Glut)-","aq","cal",,-2.66,
-"OBIGT",1469,"Na(Adip)-","aq","cal",,-2.05,
-"OBIGT",1470,"K(Adip)-","aq","cal",,-1.76,
-"OBIGT",1471,"Li(Adip)-","aq","cal",,-2.38,
-"OBIGT",1477,"cyclohexane","aq","cal",9.35,6.64,
-"OBIGT",1478,"Ar","aq","cal",-1.24,-8.59,
-"OBIGT",1479,"benzene","aq","cal",,-1.14,
-"OBIGT",1480,"CO2","aq","cal",-4.94,,
-"OBIGT",1481,"Xe","aq","cal",2.8,,
-"OBIGT",1489,"ethanethiol","aq","cal",,,753
-"OBIGT",1491,"n-butanethiol","aq","cal",2.19,,
-"OBIGT",1513,"methyldiethanolamine","aq","cal",1.61,,
-"OBIGT",1516,"dimethylamine","aq","J",-8.05,,
-"OBIGT",1530,"cysteinate","aq","cal",-1,,
-"OBIGT",1556,"glucose","aq","cal",1.11,,
-"OBIGT",1584,"guanine","aq","cal",-4.26,,
-"OBIGT",1628,"dHUMP-","aq","cal",-3.13,,
-"OBIGT",1725,"MgADP-","aq","cal",-1.01,,
-"OBIGT",1736,"HNicMP(ox)","aq","cal",,9.4,
-"OBIGT",1744,"ribose-5-phosphate","aq","cal",,7.48,
-"OBIGT",1746,"ribose-5-phosphate-2","aq","cal",1.53,,
-"OBIGT",1747,"H4NADP(red)","aq","cal",1.73,,
-"OBIGT",1748,"H3NADP(red)-","aq","cal",2.41,,
-"OBIGT",1749,"H2NADP(red)-2","aq","cal",1.28,,
-"OBIGT",1750,"HNADP(red)-3","aq","cal",2.09,,
-"OBIGT",1751,"NADP(red)-4","aq","cal",1.09,,
-"OBIGT",1753,"H3NADP(ox)","aq","cal",1.05,,
-"OBIGT",1824,"diglycine+","aq","cal",-177.69,,
-"OBIGT",1825,"diglycine-","aq","cal",-49.22,,565
-"OBIGT",1826,"triglycine+","aq","cal",,1.75,
-"OBIGT",1827,"triglycine-","aq","cal",,1.78,
-"OBIGT",1886,"hydromagnesite","cr","cal",,,-2569
-"OBIGT",1963,"jarosite","cr","cal",,,20697
-"OBIGT",1964,"natrojarosite","cr","cal",,,17554
-"OBIGT",1972,"realgar,alpha","cr","J",,,768
-"OBIGT",1973,"realgar,beta","cr","J",,,989
-"OBIGT",1974,"orpiment","cr","J",,,-1036
-"OBIGT",1982,"dawsonite","cr","J",,,19466
-"OBIGT",1984,"ferberite","cr","J",1.21,,
-"OBIGT",2013,"octadecane","cr","cal",-2.63,,
-"OBIGT",2014,"nonadecane","cr","cal",-13.32,,
-"OBIGT",2015,"eicosane","cr","cal",-2.79,,
-"OBIGT",2016,"heneicosane","cr","cal",-8.61,,
-"OBIGT",2017,"docosane","cr","cal",-2.63,,
-"OBIGT",2018,"tricosane","cr","cal",-5.22,,
-"OBIGT",2019,"tetracosane","cr","cal",-2.02,,
-"OBIGT",2020,"pentacosane","cr","cal",-2.93,,
-"OBIGT",2021,"hexacosane","cr","cal",-1.29,,
-"OBIGT",2022,"heptacosane","cr","cal",-1.23,,
-"OBIGT",2074,"carbazole","cr","cal",-43.39,,
-"OBIGT",2115,"triphenylene","cr","cal",,,541
-"OBIGT",2428,"deoxyadenosine","cr","cal",,,-2977
-"OBIGT",2586,"ethylene","gas","cal",-4.59,,
-"OBIGT",2596,"3,5-dimethylphenol","gas","cal",,,628
-"OBIGT",2906,"nonacontane","liq","cal",,,635
-"OBIGT",2913,"2-methyloctane","liq","cal",10,,
-"OBIGT",3326,"5,6-dithiadecane","liq","cal",2,,
+"OBIGT",399,"AuCl4-3","aq","cal",,,117800
+"OBIGT",404,"InCl+2","aq","cal",,,7342
+"OBIGT",405,"BeF+","aq","cal",,,-33233
+"OBIGT",406,"BeF2","aq","cal",,,-33220
+"OBIGT",407,"BeF3-1","aq","cal",,,-33211
+"OBIGT",408,"BeF4-2","aq","cal",,,-33199
+"OBIGT",421,"InF+2","aq","cal",,,7347
+"OBIGT",432,"CuCl4-2","aq","cal",,-1.07,
+"OBIGT",434,"ReO4-","aq","cal",-1.26,,
+"OBIGT",441,"WO4-2","aq","cal",,,19984
+"OBIGT",443,"PO4-3","aq","cal",,-1.72,
+"OBIGT",450,"UO2+2","aq","cal",-1.1,,
+"OBIGT",451,"Th+4","aq","cal",,-1.14,
+"OBIGT",455,"In+3","aq","cal",,,7335
+"OBIGT",470,"P2O7-4","aq","cal",,-2.11,
+"OBIGT",471,"HP2O7-3","aq","cal",,-1.42,
+"OBIGT",485,"SO3-2","aq","cal",,-1.02,
+"OBIGT",493,"S2O6-2","aq","cal",,,-607
+"OBIGT",496,"S5O6-2","aq","cal",,,664
+"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",844,"CH4","aq","cal",-2.61,,
+"OBIGT",849,"hexane","aq","cal",1.43,3.21,
+"OBIGT",852,"ethylene","aq","cal",6.12,-3.82,
+"OBIGT",876,"propanol","aq","cal",-1.89,,
+"OBIGT",923,"La(Ac)2+","aq","cal",,,-779
+"OBIGT",926,"Sm(Ac)+2","aq","cal",,,-660
+"OBIGT",927,"Sm(Ac)2+","aq","cal",,,-621
+"OBIGT",940,"Ca(Ac)2","aq","cal",,,-1006
+"OBIGT",956,"La(Ac)3","aq","cal",,,-564
+"OBIGT",976,"Ce(Ac)+2","aq","cal",,,797
+"OBIGT",977,"Ce(Ac)2+","aq","cal",,,567
+"OBIGT",1005,"urea","aq","cal",-23.26,23.32,
+"OBIGT",1018,"propanoic acid","aq","cal",1.42,,
+"OBIGT",1037,"pimelic acid","aq","cal",,,-19931
+"OBIGT",1041,"formate","aq","cal",1.96,,
+"OBIGT",1043,"propanoate","aq","cal",1.68,,
+"OBIGT",1050,"n-decanoate","aq","cal",-1.93,,
+"OBIGT",1066,"oxalate-2","aq","cal",-3.19,,
+"OBIGT",1107,"Fe(For)+","aq","cal",,,587
+"OBIGT",1108,"Fe(For)2","aq","cal",,,639
+"OBIGT",1180,"Mg(But)2","aq","cal",,,-3347811
+"OBIGT",1209,"Yb(But)+2","aq","cal",,,665
+"OBIGT",1228,"Fe(Pent)2","aq","cal",,,532
+"OBIGT",1313,"Ba(HCO3)+","aq","cal",,,-5800
+"OBIGT",1333,"Li(Mal)-","aq","cal",,-3.22,
+"OBIGT",1337,"Pb(Mal)","aq","cal",,1.16,
+"OBIGT",1341,"Pb(Succ)","aq","cal",,1.49,
+"OBIGT",1342,"Na(Oxal)-","aq","cal",,-3.14,
+"OBIGT",1343,"K(Oxal)-","aq","cal",,-2.75,
+"OBIGT",1344,"Fe(Oxal)+","aq","cal",,-2.19,
+"OBIGT",1346,"Na(Mal)-","aq","cal",,-3.11,17018
+"OBIGT",1347,"K(Mal)-","aq","cal",,-2.63,17013
+"OBIGT",1349,"La(Mal)+","aq","cal",,-1.92,
+"OBIGT",1350,"Gd(Mal)+","aq","cal",,-1.73,
+"OBIGT",1351,"Lu(Mal)+","aq","cal",,-2.25,
+"OBIGT",1352,"Yb(Mal)+","aq","cal",,-2.05,
+"OBIGT",1353,"Th(Mal)+2","aq","cal",-1.29,-4.79,
+"OBIGT",1355,"Ce(Mal)+","aq","cal",,-1.75,
+"OBIGT",1356,"Nd(Mal)+","aq","cal",4.52,,
+"OBIGT",1357,"Sm(Mal)+","aq","cal",,-1.77,
+"OBIGT",1358,"Pr(Mal)+","aq","cal",,-1.75,
+"OBIGT",1359,"Eu(Mal)+","aq","cal",,-1.87,
+"OBIGT",1360,"Tb(Mal)+","aq","cal",,-1.92,
+"OBIGT",1361,"Dy(Mal)+","aq","cal",,-1.89,
+"OBIGT",1362,"Tm(Mal)+","aq","cal",,-2.08,
+"OBIGT",1363,"Ho(Mal)+","aq","cal",,-2.08,
+"OBIGT",1364,"Er(Mal)+","aq","cal",,-2.11,
+"OBIGT",1365,"Sc(Mal)+","aq","cal",,-1.97,
+"OBIGT",1366,"Fe(Mal)+","aq","cal",,-1.97,
+"OBIGT",1367,"Na(Succ)-","aq","cal",,-2.82,
+"OBIGT",1368,"K(Succ)-","aq","cal",,-2.39,
+"OBIGT",1374,"Th(Succ)+2","aq","cal",-1.21,-4.47,
+"OBIGT",1379,"NH4(Oxal)-","aq","cal",,-2.62,
+"OBIGT",1384,"Yb(Oxal)+","aq","cal",,-2.02,
+"OBIGT",1385,"Ce(Oxal)+","aq","cal",,-1.8,
+"OBIGT",1386,"Nd(Oxal)+","aq","cal",,-1.8,
+"OBIGT",1387,"Eu(Oxal)+","aq","cal",,-1.89,
+"OBIGT",1388,"Gd(Oxal)+","aq","cal",,-1.8,
+"OBIGT",1389,"Ru(Oxal)+","aq","cal",,-2.41,
+"OBIGT",1390,"Pa(Oxal)+2","aq","cal",-1.25,-4.63,
+"OBIGT",1391,"Th(Oxal)+2","aq","cal",-1.27,-4.69,
+"OBIGT",1392,"U(Oxal)+2","aq","cal",-1.25,-4.63,
+"OBIGT",1394,"Y(Oxal)+","aq","cal",,-2.11,
+"OBIGT",1399,"La(Oxal)+","aq","cal",,-1.87,
+"OBIGT",1400,"Tb(Oxal)+","aq","cal",,-1.92,
+"OBIGT",1401,"Er(Oxal)+","aq","cal",,-2.05,
+"OBIGT",1402,"Lu(Oxal)+","aq","cal",,-2.19,
+"OBIGT",1403,"Cr(Oxal)+","aq","cal",,-2.58,
+"OBIGT",1404,"Ga(Oxal)+","aq","cal",,-2.66,
+"OBIGT",1405,"Sc(Oxal)+","aq","cal",,-2.13,
+"OBIGT",1406,"In(Oxal)+","aq","cal",,-2.19,
+"OBIGT",1407,"Sm(Oxal)+","aq","cal",,-1.84,
+"OBIGT",1408,"Cs(Mal)-","aq","cal",,-2.39,
+"OBIGT",1409,"NH4(Mal)-","aq","cal",,-2.54,
+"OBIGT",1414,"In(Mal)+","aq","cal",,-2.11,
+"OBIGT",1415,"Y(Mal)+","aq","cal",,-2.02,29999
+"OBIGT",1423,"La(Succ)+","aq","cal",,-1.52,
+"OBIGT",1424,"NH4(Succ)-","aq","cal",,-2.26,
+"OBIGT",1426,"Fe(Succ)+","aq","cal",,-1.92,
+"OBIGT",1427,"Sc(Succ)+","aq","cal",,-1.77,
+"OBIGT",1429,"Sm(Succ)+","aq","cal",,-1.48,
+"OBIGT",1430,"Er(Succ)+","aq","cal",,-1.68,
+"OBIGT",1431,"U(Succ)+2","aq","cal",-1.15,-4.27,
+"OBIGT",1435,"La(Glut)+","aq","cal",,-1.23,
+"OBIGT",1436,"Y(Glut)+","aq","cal",,-1.46,
+"OBIGT",1437,"Sc(Glut)+","aq","cal",,-1.5,
+"OBIGT",1438,"Th(Glut)+2","aq","cal",-1.09,-4.05,
+"OBIGT",1441,"Fe(Glut)+","aq","cal",,-1.05,
+"OBIGT",1442,"Sm(Glut)+","aq","cal",,-1.2,
+"OBIGT",1444,"Er(Glut)+","aq","cal",,-1.4,-4673
+"OBIGT",1446,"Ba(Adip)","aq","cal",,1.19,
+"OBIGT",1453,"Pb(Adip)","aq","cal",,1.25,
+"OBIGT",1454,"Sc(Adip)+","aq","cal",,-1.22,
+"OBIGT",1456,"Th(Adip)+2","aq","cal",-1.02,-3.76,
+"OBIGT",1457,"U(Adip)+2","aq","cal",-1,-3.71,
+"OBIGT",1459,"Li(Oxal)-","aq","cal",,-3.3,
+"OBIGT",1463,"Li(Succ)-","aq","cal",,-2.94,
+"OBIGT",1465,"Na(Glut)-","aq","cal",,-2.34,
+"OBIGT",1466,"K(Glut)-","aq","cal",,-2.05,
+"OBIGT",1467,"Li(Glut)-","aq","cal",,-2.66,
+"OBIGT",1472,"Na(Adip)-","aq","cal",,-2.05,
+"OBIGT",1473,"K(Adip)-","aq","cal",,-1.76,
+"OBIGT",1474,"Li(Adip)-","aq","cal",,-2.38,
+"OBIGT",1480,"cyclohexane","aq","cal",9.35,6.64,
+"OBIGT",1481,"Ar","aq","cal",-1.24,-8.59,
+"OBIGT",1482,"benzene","aq","cal",,-1.14,
+"OBIGT",1483,"CO2","aq","cal",-4.94,,
+"OBIGT",1484,"Xe","aq","cal",2.8,,
+"OBIGT",1492,"ethanethiol","aq","cal",,,753
+"OBIGT",1494,"n-butanethiol","aq","cal",2.19,,
+"OBIGT",1516,"methyldiethanolamine","aq","cal",1.61,,
+"OBIGT",1519,"dimethylamine","aq","J",-8.05,,
+"OBIGT",1533,"cysteinate","aq","cal",-1,,
+"OBIGT",1559,"glucose","aq","cal",1.11,,
+"OBIGT",1587,"guanine","aq","cal",-4.26,,
+"OBIGT",1631,"dHUMP-","aq","cal",-3.13,,
+"OBIGT",1728,"MgADP-","aq","cal",-1.01,,
+"OBIGT",1739,"HNicMP(ox)","aq","cal",,9.4,
+"OBIGT",1747,"ribose-5-phosphate","aq","cal",,7.48,
+"OBIGT",1749,"ribose-5-phosphate-2","aq","cal",1.53,,
+"OBIGT",1750,"H4NADP(red)","aq","cal",1.73,,
+"OBIGT",1751,"H3NADP(red)-","aq","cal",2.41,,
+"OBIGT",1752,"H2NADP(red)-2","aq","cal",1.28,,
+"OBIGT",1753,"HNADP(red)-3","aq","cal",2.09,,
+"OBIGT",1754,"NADP(red)-4","aq","cal",1.09,,
+"OBIGT",1756,"H3NADP(ox)","aq","cal",1.05,,
+"OBIGT",1827,"diglycine+","aq","cal",-177.69,,
+"OBIGT",1828,"diglycine-","aq","cal",-49.22,,565
+"OBIGT",1829,"triglycine+","aq","cal",,1.75,
+"OBIGT",1830,"triglycine-","aq","cal",,1.78,
+"OBIGT",1889,"hydromagnesite","cr","cal",,,-2569
+"OBIGT",1966,"jarosite","cr","cal",,,20697
+"OBIGT",1967,"natrojarosite","cr","cal",,,17554
+"OBIGT",1975,"realgar,alpha","cr","J",,,768
+"OBIGT",1976,"realgar,beta","cr","J",,,989
+"OBIGT",1977,"orpiment","cr","J",,,-1036
+"OBIGT",1985,"dawsonite","cr","J",,,19466
+"OBIGT",1987,"ferberite","cr","J",1.21,,
+"OBIGT",2016,"octadecane","cr","cal",-2.63,,
+"OBIGT",2017,"nonadecane","cr","cal",-13.32,,
+"OBIGT",2018,"eicosane","cr","cal",-2.79,,
+"OBIGT",2019,"heneicosane","cr","cal",-8.61,,
+"OBIGT",2020,"docosane","cr","cal",-2.63,,
+"OBIGT",2021,"tricosane","cr","cal",-5.22,,
+"OBIGT",2022,"tetracosane","cr","cal",-2.02,,
+"OBIGT",2023,"pentacosane","cr","cal",-2.93,,
+"OBIGT",2024,"hexacosane","cr","cal",-1.29,,
+"OBIGT",2025,"heptacosane","cr","cal",-1.23,,
+"OBIGT",2077,"carbazole","cr","cal",-43.39,,
+"OBIGT",2118,"triphenylene","cr","cal",,,541
+"OBIGT",2431,"deoxyadenosine","cr","cal",,,-2977
+"OBIGT",2589,"ethylene","gas","cal",-4.59,,
+"OBIGT",2599,"3,5-dimethylphenol","gas","cal",,,628
+"OBIGT",2909,"nonacontane","liq","cal",,,635
+"OBIGT",2916,"2-methyloctane","liq","cal",10,,
+"OBIGT",3329,"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
Modified: pkg/CHNOSZ/inst/extdata/thermo/stoich.csv.xz
===================================================================
(Binary files differ)
Modified: pkg/CHNOSZ/vignettes/OBIGT.Rmd
===================================================================
--- pkg/CHNOSZ/vignettes/OBIGT.Rmd 2020-09-15 07:02:15 UTC (rev 606)
+++ pkg/CHNOSZ/vignettes/OBIGT.Rmd 2020-09-18 04:20:07 UTC (rev 607)
@@ -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], and Pt species [@TBB15].
+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].
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 2020-09-15 07:02:15 UTC (rev 606)
+++ pkg/CHNOSZ/vignettes/OBIGT.bib 2020-09-18 04:20:07 UTC (rev 607)
@@ -330,6 +330,17 @@
doi = {10.1016/j.tca.2006.06.008},
}
+ at Article{LBT+11,
+ author = {Liu, Weihua and Borg, Stacey J. and Testemale, Denis and Etschmann, Barbara and Hazemann, Jean-Louis and Brugger, Joel},
+ journal = {Geochimica et Cosmochimica Acta},
+ title = {{S}peciation and thermodynamic properties for cobalt chloride complexes in hydrothermal fluids at 35--440 °{C} and 600 bar: {A}n \emph{in-situ} {XAS} study},
+ year = {2011},
+ number = {5},
+ pages = {1227--1248},
+ volume = {75},
+ doi = {10.1016/j.gca.2010.12.002},
+}
+
@Article{MGN03,
author = {Majzlan, Juraj and Grevel, Klaus-Dieter and Navrotsky, Alexandra},
journal = {American Mineralogist},
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