[CHNOSZ-commits] r838 - in pkg/CHNOSZ: . R inst inst/extdata/OBIGT inst/extdata/adds inst/extdata/thermo man vignettes
noreply at r-forge.r-project.org
noreply at r-forge.r-project.org
Wed May 15 13:14:51 CEST 2024
Author: jedick
Date: 2024-05-15 13:14:50 +0200 (Wed, 15 May 2024)
New Revision: 838
Modified:
pkg/CHNOSZ/DESCRIPTION
pkg/CHNOSZ/R/util.data.R
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/inorganic_cr.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/man/util.data.Rd
pkg/CHNOSZ/vignettes/OBIGT.Rmd
pkg/CHNOSZ/vignettes/OBIGT.bib
Log:
OBIGT: Add uranyl complexes from Migdisov et al. (2024)
Modified: pkg/CHNOSZ/DESCRIPTION
===================================================================
--- pkg/CHNOSZ/DESCRIPTION 2024-05-15 08:12:58 UTC (rev 837)
+++ pkg/CHNOSZ/DESCRIPTION 2024-05-15 11:14:50 UTC (rev 838)
@@ -1,6 +1,6 @@
-Date: 2024-04-17
+Date: 2024-05-15
Package: CHNOSZ
-Version: 2.1.0-10
+Version: 2.1.0-11
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/R/util.data.R
===================================================================
--- pkg/CHNOSZ/R/util.data.R 2024-05-15 08:12:58 UTC (rev 837)
+++ pkg/CHNOSZ/R/util.data.R 2024-05-15 11:14:50 UTC (rev 838)
@@ -297,7 +297,7 @@
DG[!isHKF] <- DG.cgl
}
# Put it all together
- out <- data.frame(table = what, ispecies = 1:ntot, name = tdata$name, state = tdata$state, E_units = tdata$E_units, DCp = DCp, DV = DV, DG = DG)
+ out <- data.frame(table = what, name = tdata$name, state = tdata$state, E_units = tdata$E_units, DCp = DCp, DV = DV, DG = DG)
return(out)
}
# Check default database (OBIGT)
Modified: pkg/CHNOSZ/inst/NEWS.Rd
===================================================================
--- pkg/CHNOSZ/inst/NEWS.Rd 2024-05-15 08:12:58 UTC (rev 837)
+++ pkg/CHNOSZ/inst/NEWS.Rd 2024-05-15 11:14:50 UTC (rev 838)
@@ -15,7 +15,7 @@
\newcommand{\Cp}{\ifelse{latex}{\eqn{C_P}}{\ifelse{html}{\out{<I>C<sub>P</sub></I>}}{Cp}}}
\newcommand{\DG0}{\ifelse{latex}{\eqn{{\Delta}G^{\circ}}}{\ifelse{html}{\out{Δ<I>G</I>°}}{ΔG°}}}
-\section{Changes in CHNOSZ version 2.1.0-10 (2024-04-17)}{
+\section{Changes in CHNOSZ version 2.1.0-11 (2024-05-15)}{
\itemize{
@@ -30,6 +30,12 @@
\item \code{check.EOS()} now uses values of Born coefficients \emph{X} and \emph{Q} that are consistent with either SUPCRT92 or DEW, depending on the \code{model} defined in OBIGT (HKF or DEW, respectively).
+ \item Add aqueous uranyl complexes from \href{https://doi.org/10.1016/j.gca.2024.04.023}{Migdisov et al. (2024)} and related U-bearing minerals from \href{https://doi.org/10.1787/bf86a907-en}{Grenthe et al. (2020)}.
+
+ \item Except for HUO\s{4}\S{-}, aqueous uranium species from \href{https://doi.org/10.1016/S0016-7037(97)00240-8}{Shock et al. (1997)} have been moved to \file{SLOP98.csv}.
+
+ \item Remove \code{ispecies} from output of \code{check.OBIGT()} to avoid superfluous diffs.
+
}
}
Modified: pkg/CHNOSZ/inst/extdata/OBIGT/SLOP98.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/SLOP98.csv 2024-05-15 08:12:58 UTC (rev 837)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/SLOP98.csv 2024-05-15 11:14:50 UTC (rev 838)
@@ -10,7 +10,9 @@
Pt+2,Pt+2,Pt+2,aq,SS98a.3,NA,1992-04-09,HKF,cal,61600,60900,-23.6,-7,-21.7,-0.6648,-9.3985,9.4293,-2.3904,16.8028,-4.4624,1.6005,2
PdSO4,Pd(SO4),Pd(SO4),aq,SS98a.3,NA,1992-04-14,HKF,cal,-139000,-173450,-0.9,-20.1,4,2.3022,-2.1585,6.5951,-2.6897,-5.8662,-7.1207,-0.03,0
PdO,PdO,PdO,aq,SS98a.3,NA,1992-04-14,HKF,cal,-11500,-24320,-9.5,-4.7,-16.3,-0.4755,-8.9398,9.256,-2.4093,3.1356,-3.9919,-0.03,0
+PdOH+,Pd(OH)+,Pd(OH)+,aq,SS98a.3,NA,1995-07-13,HKF,cal,-13130,-24120,-3.4,12.8,-13.5,0.1226,-7.4741,8.6697,-2.4699,19.2537,-0.4271,0.6063,1
Pd(SO4)2-2,Pd(SO4)2-2,Pd(SO4)2-2,aq,SS98a.3,NA,1995-04-14,HKF,cal,-319640,-388900,19.2,-34.4,27.4,6.502,8.0916,2.5759,-3.1134,12.9271,-10.0418,2.9221,-2
+Pd(SO4)3-4,Pd(SO4)3-4,Pd(SO4)3-4,aq,SS98a.3,NA,1994-07-28,HKF,cal,-499900,-603950,39.4,-48.2,50.8,10.7074,18.3646,-1.4712,-3.5381,32.1909,-12.8528,5.891,-4
PtCl+,PtCl+,PtCl+,aq,SS98a.3,NA,1995-04-14,HKF,cal,18380,10030,-7,21.7,1.1,2.3363,-2.0793,6.5718,-2.6929,22.821,0.6543,0.6557,1
PtCl2,PtCl2,PtCl2,aq,SS98a.3,NA,1995-04-14,HKF,cal,-22290,-41110,0.1,39.2,27.3,5.8026,6.3859,3.2424,-3.0429,24.6982,3.5025,-0.03,0
PtCl3-,PtCl3-,PtCl3-,aq,SS98a.3,NA,1995-04-14,HKF,cal,-57760,-90150,-3.1,45.6,57.4,10.4995,17.8547,-1.2658,-3.517,42.0877,4.0842,1.6759,-1
@@ -20,8 +22,23 @@
Pt(SO4)3-4,Pt(SO4)3-4,Pt(SO4)3-4,aq,SS98a.3,NA,1995-04-14,HKF,cal,-480380,-588630,36.3,-50.2,49.3,10.5204,17.906,-1.2876,-3.5191,31.4399,-13.2501,5.9335,-4
PtOH+,Pt(OH)+,Pt(OH)+,aq,SS98a.3,NA,1992-04-14,HKF,cal,1560,-10700,-6.7,16.6,-15,-0.0659,-7.935,8.8518,-2.4509,21.9365,0.3468,0.6557,1
PtO,PtO,PtO,aq,SS98a.3,NA,1992-04-14,HKF,cal,-1130,-15300,-13,-0.7,-17.9,-0.6945,-9.4705,9.4567,-2.3874,5.4799,-3.1771,-0.03,0
-PdOH+,Pd(OH)+,Pd(OH)+,aq,SS98a.3,NA,1995-07-13,HKF,cal,-13130,-24120,-3.4,12.8,-13.5,0.1226,-7.4741,8.6697,-2.4699,19.2537,-0.4271,0.6063,1
-Pd(SO4)3-4,Pd(SO4)3-4,Pd(SO4)3-4,aq,SS98a.3,NA,1994-07-28,HKF,cal,-499900,-603950,39.4,-48.2,50.8,10.7074,18.3646,-1.4712,-3.5381,32.1909,-12.8528,5.891,-4
+UOH+2,U(OH)+2,U(OH)+2,aq,SSB97,NA,1994-05-18,HKF,cal,-161800,-167700,1.2,-38.6,5.1,2.8136,-0.9087,6.1004,-2.7413,-6.8963,-10.8973,1.0376,2
+UO+,UO+,UO+,aq,SSB97,NA,1994-05-18,HKF,cal,-152900,-153900,17.5,-80.8,7.7,2.9158,-0.6648,6.0168,-2.7514,-38.0715,-19.3305,0.2873,1
+HUO2,HUO2,HUO2,aq,SSB97,NA,1994-05-18,HKF,cal,-198000,-205100,52.9,-144.6,24.9,5.1622,4.8252,3.8489,-2.9784,-78.8543,-32.4895,-0.03,0
+UO2-,NA,UO2-,aq,SSB97,NA,2007-10-11,HKF,cal,-183700,-193600,43.3,-123.7,22.5,5.1728,4.8473,3.8491,-2.9793,-57.3622,-28.2322,0.9733,-1
+U(OH)+3,U(OH)+3,U(OH)+3,aq,SSB97,NA,1994-05-18,HKF,cal,-182600,-198400,-47.8,17.3,-2.8,2.1611,-2.5064,6.739,-2.6753,37.5484,0.4894,2.3058,3
+UO+2,UO+2,UO+2,aq,SSB97,NA,2007-10-16,HKF,cal,-180600,-192100,-33.4,-22.7,-0.4,2.2403,-2.3083,6.6513,-2.6835,7.3127,-7.6585,1.5684,2
+HUO2+,HUO2+,HUO2+,aq,SSB97,NA,1994-05-18,HKF,cal,-233200,-254800,-11.4,2,8.9,3.2291,0.1055,5.7039,-2.7833,14.0517,-2.6271,0.7287,1
+UO2,UO2,UO2,aq,SSB97,NA,1994-03-28,HKF,cal,-233800,-259700,-26,19.1,5.2,2.4664,-1.7587,6.4404,-2.7062,17.084,0.8561,-0.03,0
+HUO3-,HUO3-,HUO3-,aq,SSB97,NA,1994-05-18,HKF,cal,-274100,-321200,-41.3,70.2,4.8,3.1824,-0.0092,5.7491,-2.7785,68.04,11.2651,2.2503,-1
+UO2OH,UO2OH,UO2OH,aq,SSB97,NA,1994-05-18,HKF,cal,-261600,-295900,-13.9,24.8,14.5,3.739,1.3467,5.2242,-2.8346,20.4246,2.0172,-0.03,0
+UO3-,UO3-,UO3-,aq,SSB97,NA,1994-05-18,HKF,cal,-236600,-272600,-19.5,6.7,12.6,4.1388,2.3272,4.8294,-2.8751,27.8024,-1.6697,1.9223,-1
+UO2OH+,UO2OH+,UO2OH+,aq,SSB97,NA,1994-05-18,HKF,cal,-277250,-301550,4.1,4.3,20.7,4.764,3.8529,4.2318,-2.9382,13.224,-2.1586,0.4925,1
+UO3,UO3(AQ),UO3,aq,SSB97,NA,1994-05-18,HKF,cal,-270300,-299600,-12.9,-0.8,14.8,3.7801,1.4512,5.1736,-2.8389,5.4213,-3.1975,-0.03,0
+HUO4-,HUO4-,HUO4-,aq,SSB97,NA,1994-05-18,HKF,cal,-314800,-362900,-20.2,22.1,18.4,4.9364,4.2748,4.0637,-2.9556,36.9351,1.4672,1.9339,-1
+UO4-2,UO4-2,UO4-2,aq,SSB97,NA,1994-05-18,HKF,cal,-296000,-346200,-27.1,-44.4,15.4,5.0964,4.6606,3.9223,-2.9716,13.513,-12.0788,3.6219,-2
+HNbO3,HNbO3,HNbO3,aq,SSWS97,NA,1995-03-15,HKF,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,HKF,cal,-227100,-255300,3.2,-41.1,20.4,5.0915,4.6485,3.9273,-2.9711,-3.3376,-11.4066,1.5829,-1
HCl,HCl,HCl,aq,MS97.2,SLOP98.11,1996-07-30,HKF,cal,-30410,-42054,3.2,NA,NA,1.2547,-4.7177,7.6043,-2.584,16.7134,2.8727,-0.7,0
ZnCl+,ZnCl+,ZnCl+,aq,SSH97.3,NA,1997-09-16,HKF,cal,-66850,-66240,23,19.9,-1.28,1.6583,-3.7293,7.2088,-2.6248,19.6947,1.0191,0.2025,1
ZnCl2,ZnCl2,ZnCl2,aq,SSH97.3,NA,1997-09-16,HKF,cal,-98300,-109080,27.03,34.7,24.82,5.1486,4.7929,3.8592,-2.9771,26.1528,4.0338,-0.038,0
@@ -169,5 +186,3 @@
PdCl3-,PdCl3-,PdCl3-,aq,SS98a.3,NA,2015-08-16,HKF,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,HKF,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,HKF,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,HKF,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,HKF,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 2024-05-15 08:12:58 UTC (rev 837)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_aq.csv 2024-05-15 11:14:50 UTC (rev 838)
@@ -321,21 +321,6 @@
LuSO4+,NA,LuSO4+,aq,HSS95,NA,2007-10-11,HKF,cal,-342200,-380630,-26.6,-53.7,-6.2,1.2811,-4.6503,7.5708,-2.5867,-16.5465,-13.9936,0.957,1
MgSO4,MgSO4,MgSO4,aq,MS97,SLOP98.11,1994-11-28,HKF,cal,-289477,-327367,-13.5,NA,NA,1.9369,-3.0547,6.9554,-2.6526,-6.839,-7.4589,-0.03,0
NaSO4-,NaSO4-,NaSO4-,aq,MS97,SLOP98.11,1994-11-28,HKF,cal,-241476,-273733,25.46,NA,NA,6.4638,8.0045,2.597,-3.1098,14.4928,-4.1182,1.2422,-1
-UOH+2,U(OH)+2,U(OH)+2,aq,SSB97,NA,1994-05-18,HKF,cal,-161800,-167700,1.2,-38.6,5.1,2.8136,-0.9087,6.1004,-2.7413,-6.8963,-10.8973,1.0376,2
-UO+,UO+,UO+,aq,SSB97,NA,1994-05-18,HKF,cal,-152900,-153900,17.5,-80.8,7.7,2.9158,-0.6648,6.0168,-2.7514,-38.0715,-19.3305,0.2873,1
-HUO2,HUO2,HUO2,aq,SSB97,NA,1994-05-18,HKF,cal,-198000,-205100,52.9,-144.6,24.9,5.1622,4.8252,3.8489,-2.9784,-78.8543,-32.4895,-0.03,0
-UO2-,NA,UO2-,aq,SSB97,NA,2007-10-11,HKF,cal,-183700,-193600,43.3,-123.7,22.5,5.1728,4.8473,3.8491,-2.9793,-57.3622,-28.2322,0.9733,-1
-U(OH)+3,U(OH)+3,U(OH)+3,aq,SSB97,NA,1994-05-18,HKF,cal,-182600,-198400,-47.8,17.3,-2.8,2.1611,-2.5064,6.739,-2.6753,37.5484,0.4894,2.3058,3
-UO+2,UO+2,UO+2,aq,SSB97,NA,2007-10-16,HKF,cal,-180600,-192100,-33.4,-22.7,-0.4,2.2403,-2.3083,6.6513,-2.6835,7.3127,-7.6585,1.5684,2
-HUO2+,HUO2+,HUO2+,aq,SSB97,NA,1994-05-18,HKF,cal,-233200,-254800,-11.4,2,8.9,3.2291,0.1055,5.7039,-2.7833,14.0517,-2.6271,0.7287,1
-UO2,UO2,UO2,aq,SSB97,NA,1994-03-28,HKF,cal,-233800,-259700,-26,19.1,5.2,2.4664,-1.7587,6.4404,-2.7062,17.084,0.8561,-0.03,0
-HUO3-,HUO3-,HUO3-,aq,SSB97,NA,1994-05-18,HKF,cal,-274100,-321200,-41.3,70.2,4.8,3.1824,-0.0092,5.7491,-2.7785,68.04,11.2651,2.2503,-1
-UO2OH,UO2OH,UO2OH,aq,SSB97,NA,1994-05-18,HKF,cal,-261600,-295900,-13.9,24.8,14.5,3.739,1.3467,5.2242,-2.8346,20.4246,2.0172,-0.03,0
-UO3-,UO3-,UO3-,aq,SSB97,NA,1994-05-18,HKF,cal,-236600,-272600,-19.5,6.7,12.6,4.1388,2.3272,4.8294,-2.8751,27.8024,-1.6697,1.9223,-1
-UO2OH+,UO2OH+,UO2OH+,aq,SSB97,NA,1994-05-18,HKF,cal,-277250,-301550,4.1,4.3,20.7,4.764,3.8529,4.2318,-2.9382,13.224,-2.1586,0.4925,1
-UO3,UO3(AQ),UO3,aq,SSB97,NA,1994-05-18,HKF,cal,-270300,-299600,-12.9,-0.8,14.8,3.7801,1.4512,5.1736,-2.8389,5.4213,-3.1975,-0.03,0
-HUO4-,HUO4-,HUO4-,aq,SSB97,NA,1994-05-18,HKF,cal,-314800,-362900,-20.2,22.1,18.4,4.9364,4.2748,4.0637,-2.9556,36.9351,1.4672,1.9339,-1
-UO4-2,UO4-2,UO4-2,aq,SSB97,NA,1994-05-18,HKF,cal,-296000,-346200,-27.1,-44.4,15.4,5.0964,4.6606,3.9223,-2.9716,13.513,-12.0788,3.6219,-2
NaCl,NaCl,NaCl,aq,SSH97,NA,1997-09-16,HKF,cal,-92910,-96160,28,8.5,24,5.0364,4.5189,3.9669,-2.9658,10.798,-1.3031,-0.038,0
PbCl+,PbCl+,PbCl+,aq,SSH97,NA,1997-09-16,HKF,cal,-39050,-38630,28,4.9,8.53,2.9756,-0.513,5.9446,-2.7577,10.2182,-2.0364,0.1281,1
PbCl2,PbCl2,PbCl2,aq,SSH97,NA,1997-09-16,HKF,cal,-71200,-77700,47,2,35.74,6.6429,8.4416,2.4251,-3.1279,6.9886,-2.6272,-0.038,0
@@ -879,3 +864,13 @@
HNbO3F-,NA,HNbO3F-,aq,AKK+20,NA,2021-03-20,HKF,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,HKF,cal,-296835,-300079,128.05,-148.17,86.4,14.0434,25.5077,-4.6685,-3.8748,-69.9033,-33.2161,1.3079,-1
H2WO4,NA,H2WO4,aq,LXW21,NA,2021-09-27,HKF,cal,-232653,-276736.39,-10.757,125.839,-114.547,-13.9096,-41.7437,22.1569,-1.0533,79.916,22.5989,0,0
+UO2OH+,UO2OH+,UO2OH+,aq,MBA+24,NA,2024-04-23,HKF,cal,-277188,-300762,6.48,77.91,20.7,4.7507,3.8183,4.2494,-2.9369,56.0019,12.8361,0.4531,1
+UO3,UO3,UO3,aq,MBA+24,NEA20.1,2024-04-23,HKF,cal,-267659,-292369,2.67,-0.8,14.8,3.7774,1.4418,5.1834,-2.8386,5.3475,-3.1975,-0.038,0
+HUO4-,HUO4-,HUO4-,aq,SSB97,NA,1994-05-18,HKF,cal,-314800,-362900,-20.2,22.1,18.4,4.9364,4.2748,4.0637,-2.9556,36.9351,1.4672,1.9339,-1
+UO2Cl+,UO2Cl+,UO2Cl+,aq,MBA+24,NA,2024-04-23,HKF,cal,-259342,-283192,-7.92,53.65,33.12,6.5237,8.1473,2.5479,-3.1158,43.792,7.8937,0.6712,1
+UO2Cl2,UO2Cl2,UO2Cl2,aq,MBA+24,NA,2024-04-23,HKF,cal,-289862,-317554,21.47,6.28,63.63,10.4596,17.7573,-1.2292,-3.5131,9.4946,-1.7562,-0.038,0
+UO2SO4,UO2SO4,UO2SO4,aq,MBA+24,NA,2024-04-23,HKF,cal,-410182,-460211,-1.04,109.16,21.21,4.6545,3.5834,4.3417,-2.9271,69.7926,19.2018,-0.038,0
+UO2(SO4)2-2,UO2(SO4)2-2,UO2(SO4)2-2,aq,MBA+24,NA,2024-04-23,HKF,cal,-589461,-673514,21.8,67.87,36.69,7.7597,11.165,1.3618,-3.2406,72.4911,10.7898,2.8819,-2
+UO2CO3,UO2CO3,UO2CO3,aq,MBA+24,NA,2024-04-23,HKF,cal,-367270,-403994,12.78,-59.3,2.31,2.0683,-2.7313,6.8236,-2.6661,-0.8475,-28.9369,-0.038,0
+UO2(CO3)2-2,UO2(CO3)2-2,UO2(CO3)2-2,aq,MBA+24,NA,2024-04-23,HKF,cal,-502825,-564657,34.72,-28.8,-1.11,2.521,-1.626,6.3892,-2.7118,-42.4375,18.8896,2.6863,-2
+UO2(CO3)3-4,UO2(CO3)3-4,UO2(CO3)3-4,aq,MBA+24,NA,2024-04-23,HKF,cal,-635898,-741562,-6.14,-48.3,-4.53,3.3318,0.3538,5.6111,-2.7936,-59.7866,34.9856,6.4701,-4
Modified: pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_cr.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_cr.csv 2024-05-15 08:12:58 UTC (rev 837)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_cr.csv 2024-05-15 11:14:50 UTC (rev 838)
@@ -155,3 +155,6 @@
cattierite,"cobalt disulfide",CoS2,cr,PMW87,WV22,2024-02-05,CGL,J,-147365,-153140,74.793,68.26,25.52,65.82,0.0303,-587000,0,0,0,0,-1223
carrollite,NA,Cu0.92Co2.07S4,cr,HDR+24,NA,2024-02-05,CGL,J,-331140,-344460,176.33,158.48,63.91,197.951,-0.0298,-2687000,0,0,0,0,377
carrollite,NA,Cu0.92Co2.07S4,cr2,HDR+24,NA,2024-02-05,CGL,J,-331157,-345026,174.49,NA,63.91,234.11,-0.18038,0,0,0,0,0,650
+rutherfordine,Rfd,UO2CO3,cr,NEA20,NA,2023-08-07,CGL,J,-1564701,-1691302,144.2,120.1,0,122.8563,0.04468312,-2706665,0,0,0,0,1273
+beta-UO2(OH)2,Sho,UO2(OH)2,cr,NEA20,NA,2023-08-07,CGL,J,-1398683,-1533800,138,141,0,41.8,0.2,3530000,0,0,0,0,1273
+Na2U2O7,Na2U2O7,Na2U2O7,cr,NEA20,NA,2023-08-07,CGL,J,-3011454,-3203800,275.9,227.3,0,262.83,0.014653,-3549000,0,0,0,0,1273
Modified: pkg/CHNOSZ/inst/extdata/OBIGT/refs.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/refs.csv 2024-05-15 08:12:58 UTC (rev 837)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/refs.csv 2024-05-15 11:14:50 UTC (rev 838)
@@ -288,3 +288,6 @@
LXW21.1,"X. Liu, C. Xiao and Y. Wang",2021,"Chem. Geol. 584, 120488","scheelite Cp",https://doi.org/10.1016/j.chemgeo.2021.120488
WV22,"A. E. Williams-Jones and O. V. Vasyukova",2022,"Econ. Geol. 117, 513-528","parameters listed here",https://doi.org/10.5382/econgeo.4895
HDR+24,"B. P. von der Heyden et al.",2024,"Can. J. Mineral. Petrol. 62, 77-93","carrollite",https://doi.org/10.3749/2300028
+NEA20,"Grenthe et al.",2020,"Second Update on the Chemical Thermodynamics of Uranium, Neptunium, Plutonium, Americium and Technetium","rutherfordine, beta-UO<sub>2</sub>(OH)<sub>2</sub>, and Na<sub>2</sub>U<sub>2</sub>O<sub>7</sub>",https://doi.org/10.1787/bf86a907-en
+NEA20.1,"Grenthe et al.",2020,"Second Update on the Chemical Thermodynamics of Uranium, Neptunium, Plutonium, Americium and Technetium","UO<sub>3</sub>",https://doi.org/10.1787/bf86a907-en
+MBA+24,"A. Migdisov, E. Bastrakov et al.",2024,"Geochim. Cosmochim. Acta 62","uranyl-carbonate, -chloride, -sulfate, and -hydroxide complexes",https://doi.org/10.1016/j.gca.2024.04.023
Modified: pkg/CHNOSZ/inst/extdata/adds/OBIGT_check.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/adds/OBIGT_check.csv 2024-05-15 08:12:58 UTC (rev 837)
+++ pkg/CHNOSZ/inst/extdata/adds/OBIGT_check.csv 2024-05-15 11:14:50 UTC (rev 838)
@@ -1,372 +1,374 @@
-"table","ispecies","name","state","E_units","DCp","DV","DG"
-"OBIGT",14,"CO3-2","aq","cal",,-1.04,
-"OBIGT",20,"HPO4-2","aq","cal",,-1.02,
-"OBIGT",26,"S2O3-2","aq","cal",,,939
-"OBIGT",48,"BO2-","aq","cal",,-19.31,
-"OBIGT",60,"Cu+2","aq","cal",3.62,,
-"OBIGT",64,"NH3","aq","cal",2.75,,
-"OBIGT",73,"SO2","aq","cal",11.1,,
-"OBIGT",91,"LaSO4+","aq","cal",-6.02,,
-"OBIGT",107,"CeNO3+2","aq","cal",,,874
-"OBIGT",134,"NdF2+","aq","cal",16.64,6.19,
-"OBIGT",180,"EuF+","aq","cal",4.11,-19.19,
-"OBIGT",181,"EuF2","aq","cal",9.75,-40.4,
-"OBIGT",182,"EuF3-","aq","cal",17.18,-64.45,
-"OBIGT",183,"EuF4-2","aq","cal",26.07,-91.02,
-"OBIGT",184,"EuCl+","aq","cal",-4.11,19.2,
-"OBIGT",185,"EuCl2","aq","cal",-9.84,40.4,
-"OBIGT",186,"EuCl3-","aq","cal",-17.19,64.47,
-"OBIGT",187,"EuCl4-2","aq","cal",-26.15,91.04,
-"OBIGT",214,"TbO+","aq","cal",,,-8907
-"OBIGT",288,"TmCO3+","aq","cal",,,22940
-"OBIGT",340,"UO4-2","aq","cal",,-1.11,
-"OBIGT",358,"CsCl","aq","cal",,,-1705
-"OBIGT",364,"CsBr","aq","cal",,,533
-"OBIGT",368,"CsI","aq","cal",,,-2127
-"OBIGT",369,"Ag(CO3)-","aq","cal",,,-1034
-"OBIGT",370,"Ag(CO3)2-3","aq","cal",,-1.56,
-"OBIGT",375,"NaHSiO3","aq","cal",,,2595
-"OBIGT",379,"CaCl+","aq","cal",,,-593
-"OBIGT",386,"AgCl4-3","aq","cal",,-1.31,
-"OBIGT",387,"AgNO3","aq","cal",,,1596
-"OBIGT",388,"MnSO4","aq","cal",,,1203
-"OBIGT",389,"BeCl+","aq","cal",,,-33235
-"OBIGT",390,"BeCl2","aq","cal",,,-33228
-"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",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,"Ar","aq","cal",-1.24,-8.59,
-"OBIGT",706,"Xe","aq","cal",2.8,,
-"OBIGT",707,"CO2","aq","cal",-4.94,,
-"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",843,"CoCl2(tet)","aq","cal",2.81,,
-"OBIGT",844,"CoCl4-2","aq","cal",1.33,-1.19,
-"OBIGT",853,"Fe(CO3)2-2","aq","cal",,,-4792
-"OBIGT",854,"Zn(CO3)2-2","aq","cal",,,-4724
-"OBIGT",855,"Cu(CO3)2-2","aq","cal",,,-4929
-"OBIGT",856,"Pb(CO3)2-2","aq","cal",,,-6676
-"OBIGT",858,"KCO3-","aq","cal",,,4996
-"OBIGT",860,"RbCO3-","aq","cal",,,-533
-"OBIGT",863,"MnHCO3+","aq","cal",,,945
-"OBIGT",871,"KHCO3","aq","cal",,,3759
-"OBIGT",876,"NbO3-","aq","cal",-1.51,,
-"OBIGT",878,"TaO3-","aq","cal",-1.61,,
-"OBIGT",882,"HTaO3F-","aq","cal",-1.15,-1.91,
-"OBIGT",884,"CH4","aq","cal",-2.61,,
-"OBIGT",889,"hexane","aq","cal",1.43,3.21,
-"OBIGT",892,"ethylene","aq","cal",6.12,-3.82,
-"OBIGT",916,"propanol","aq","cal",-1.89,,
-"OBIGT",963,"La(Ac)2+","aq","cal",,,-779
-"OBIGT",966,"Sm(Ac)+2","aq","cal",,,-660
-"OBIGT",967,"Sm(Ac)2+","aq","cal",,,-621
-"OBIGT",980,"Ca(Ac)2","aq","cal",,,-1006
-"OBIGT",996,"La(Ac)3","aq","cal",,,-564
-"OBIGT",1016,"Ce(Ac)+2","aq","cal",,,797
-"OBIGT",1017,"Ce(Ac)2+","aq","cal",,,567
-"OBIGT",1045,"urea","aq","cal",-23.26,23.32,
-"OBIGT",1058,"propanoic acid","aq","cal",1.42,,
-"OBIGT",1081,"formate","aq","cal",1.96,,
-"OBIGT",1083,"propanoate","aq","cal",1.68,,
-"OBIGT",1090,"n-decanoate","aq","cal",-1.93,,
-"OBIGT",1106,"oxalate-2","aq","cal",-3.19,,
-"OBIGT",1147,"Fe(For)+","aq","cal",,,587
-"OBIGT",1148,"Fe(For)2","aq","cal",,,639
-"OBIGT",1220,"Mg(But)2","aq","cal",,,-3347811
-"OBIGT",1249,"Yb(But)+2","aq","cal",,,665
-"OBIGT",1268,"Fe(Pent)2","aq","cal",,,532
-"OBIGT",1353,"BaHCO3+","aq","cal",,,-5800
-"OBIGT",1373,"Li(Mal)-","aq","cal",,-3.22,
-"OBIGT",1377,"Pb(Mal)","aq","cal",,1.16,
-"OBIGT",1381,"Pb(Succ)","aq","cal",,1.49,
-"OBIGT",1382,"Na(Oxal)-","aq","cal",,-3.14,
-"OBIGT",1383,"K(Oxal)-","aq","cal",,-2.75,
-"OBIGT",1384,"Fe(Oxal)+","aq","cal",,-2.19,
-"OBIGT",1386,"Na(Mal)-","aq","cal",,-3.11,
-"OBIGT",1387,"K(Mal)-","aq","cal",,-2.63,
-"OBIGT",1389,"La(Mal)+","aq","cal",,-1.92,
-"OBIGT",1390,"Gd(Mal)+","aq","cal",,-1.73,
-"OBIGT",1391,"Lu(Mal)+","aq","cal",,-2.25,
-"OBIGT",1392,"Yb(Mal)+","aq","cal",,-2.05,
-"OBIGT",1393,"Th(Mal)+2","aq","cal",-1.29,-4.79,
-"OBIGT",1395,"Ce(Mal)+","aq","cal",,-1.75,
-"OBIGT",1396,"Nd(Mal)+","aq","cal",4.52,,
-"OBIGT",1397,"Sm(Mal)+","aq","cal",,-1.77,
-"OBIGT",1398,"Pr(Mal)+","aq","cal",,-1.75,
-"OBIGT",1399,"Eu(Mal)+","aq","cal",,-1.87,
-"OBIGT",1400,"Tb(Mal)+","aq","cal",,-1.92,
-"OBIGT",1401,"Dy(Mal)+","aq","cal",,-1.89,
-"OBIGT",1402,"Tm(Mal)+","aq","cal",,-2.08,
-"OBIGT",1403,"Ho(Mal)+","aq","cal",,-2.08,
-"OBIGT",1404,"Er(Mal)+","aq","cal",,-2.11,
-"OBIGT",1405,"Sc(Mal)+","aq","cal",,-1.97,
-"OBIGT",1406,"Fe(Mal)+","aq","cal",,-1.97,
-"OBIGT",1407,"Na(Succ)-","aq","cal",,-2.82,
-"OBIGT",1408,"K(Succ)-","aq","cal",,-2.39,
-"OBIGT",1414,"Th(Succ)+2","aq","cal",-1.21,-4.47,
-"OBIGT",1419,"NH4(Oxal)-","aq","cal",,-2.62,
-"OBIGT",1424,"Yb(Oxal)+","aq","cal",,-2.02,
-"OBIGT",1425,"Ce(Oxal)+","aq","cal",,-1.8,
-"OBIGT",1426,"Nd(Oxal)+","aq","cal",,-1.8,
-"OBIGT",1427,"Eu(Oxal)+","aq","cal",,-1.89,
-"OBIGT",1428,"Gd(Oxal)+","aq","cal",,-1.8,
-"OBIGT",1429,"Ru(Oxal)+","aq","cal",,-2.41,
-"OBIGT",1430,"Pa(Oxal)+2","aq","cal",-1.25,-4.63,
-"OBIGT",1431,"Th(Oxal)+2","aq","cal",-1.27,-4.69,
-"OBIGT",1432,"U(Oxal)+2","aq","cal",-1.25,-4.63,
-"OBIGT",1434,"Y(Oxal)+","aq","cal",,-2.11,
-"OBIGT",1439,"La(Oxal)+","aq","cal",,-1.87,
-"OBIGT",1440,"Tb(Oxal)+","aq","cal",,-1.92,
-"OBIGT",1441,"Er(Oxal)+","aq","cal",,-2.05,
-"OBIGT",1442,"Lu(Oxal)+","aq","cal",,-2.19,
-"OBIGT",1443,"Cr(Oxal)+","aq","cal",,-2.58,
-"OBIGT",1444,"Ga(Oxal)+","aq","cal",,-2.66,
-"OBIGT",1445,"Sc(Oxal)+","aq","cal",,-2.13,
-"OBIGT",1446,"In(Oxal)+","aq","cal",,-2.19,
-"OBIGT",1447,"Sm(Oxal)+","aq","cal",,-1.84,
-"OBIGT",1448,"Cs(Mal)-","aq","cal",,-2.39,
-"OBIGT",1449,"NH4(Mal)-","aq","cal",,-2.54,
-"OBIGT",1454,"In(Mal)+","aq","cal",,-2.11,
-"OBIGT",1455,"Y(Mal)+","aq","cal",,-2.02,29999
-"OBIGT",1463,"La(Succ)+","aq","cal",,-1.52,
-"OBIGT",1464,"NH4(Succ)-","aq","cal",,-2.26,
-"OBIGT",1466,"Fe(Succ)+","aq","cal",,-1.92,
-"OBIGT",1467,"Sc(Succ)+","aq","cal",,-1.77,
-"OBIGT",1469,"Sm(Succ)+","aq","cal",,-1.48,
-"OBIGT",1470,"Er(Succ)+","aq","cal",,-1.68,
-"OBIGT",1471,"U(Succ)+2","aq","cal",-1.15,-4.27,
-"OBIGT",1475,"La(Glut)+","aq","cal",,-1.23,
-"OBIGT",1476,"Y(Glut)+","aq","cal",,-1.46,
-"OBIGT",1477,"Sc(Glut)+","aq","cal",,-1.5,
-"OBIGT",1478,"Th(Glut)+2","aq","cal",-1.09,-4.05,
-"OBIGT",1481,"Fe(Glut)+","aq","cal",,-1.05,
-"OBIGT",1482,"Sm(Glut)+","aq","cal",,-1.2,
-"OBIGT",1484,"Er(Glut)+","aq","cal",,-1.4,-4673
-"OBIGT",1486,"Ba(Adip)","aq","cal",,1.19,
-"OBIGT",1493,"Pb(Adip)","aq","cal",,1.25,
-"OBIGT",1494,"Sc(Adip)+","aq","cal",,-1.22,
-"OBIGT",1496,"Th(Adip)+2","aq","cal",-1.02,-3.76,
-"OBIGT",1497,"U(Adip)+2","aq","cal",-1,-3.71,
-"OBIGT",1499,"Li(Oxal)-","aq","cal",,-3.3,
-"OBIGT",1503,"Li(Succ)-","aq","cal",,-2.94,
-"OBIGT",1505,"Na(Glut)-","aq","cal",,-2.34,
-"OBIGT",1506,"K(Glut)-","aq","cal",,-2.05,
-"OBIGT",1507,"Li(Glut)-","aq","cal",,-2.66,
-"OBIGT",1512,"Na(Adip)-","aq","cal",,-2.05,
-"OBIGT",1513,"K(Adip)-","aq","cal",,-1.76,
-"OBIGT",1514,"Li(Adip)-","aq","cal",,-2.38,
-"OBIGT",1520,"cyclohexane","aq","cal",9.35,6.64,
-"OBIGT",1521,"benzene","aq","cal",,-1.14,
-"OBIGT",1529,"ethanethiol","aq","cal",,,753
-"OBIGT",1531,"n-butanethiol","aq","cal",2.19,,
-"OBIGT",1541,"guanine","aq","cal",-4.26,,
-"OBIGT",1585,"dHUMP-","aq","cal",-3.13,,
-"OBIGT",1682,"MgADP-","aq","cal",-1.01,,
-"OBIGT",1693,"HNicMP(ox)","aq","cal",,9.4,
-"OBIGT",1701,"ribose-5-phosphate","aq","cal",,7.48,
-"OBIGT",1703,"ribose-5-phosphate-2","aq","cal",1.53,,
-"OBIGT",1704,"H4NADP(red)","aq","cal",1.73,,
-"OBIGT",1705,"H3NADP(red)-","aq","cal",2.41,,
-"OBIGT",1706,"H2NADP(red)-2","aq","cal",1.28,,
-"OBIGT",1707,"HNADP(red)-3","aq","cal",2.09,,
-"OBIGT",1708,"NADP(red)-4","aq","cal",1.09,,
-"OBIGT",1710,"H3NADP(ox)","aq","cal",1.05,,
-"OBIGT",1722,"cysteinate","aq","cal",-1,,
-"OBIGT",1812,"glucose","aq","cal",1.11,,
-"OBIGT",1830,"methyldiethanolamine","aq","cal",1.61,,
-"OBIGT",1858,"diglycine+","aq","cal",-177.69,,
-"OBIGT",1859,"diglycine-","aq","cal",-49.22,,565
-"OBIGT",1860,"triglycine+","aq","cal",,1.75,
-"OBIGT",1861,"triglycine-","aq","cal",,1.78,
-"OBIGT",1885,"dimethylamine","aq","J",-8.05,,
-"OBIGT",1892,"oleate","aq","J",,,39179
-"OBIGT",1893,"palmitoleate","aq","J",,,-242150
-"OBIGT",1897,"heptose","aq","J",,,-75027
-"OBIGT",1901,"N-acetylmuramic acid","aq","J",,,-38589
-"OBIGT",1902,"ethanolamine","aq","J",,,4598
-"OBIGT",1907,"alaninate","aq","cal",1.89,,
-"OBIGT",1919,"histidinate","aq","cal",2.52,,
-"OBIGT",1922,"isoleucinate","aq","cal",1.61,,
-"OBIGT",1927,"methionate","aq","cal",2.42,,
-"OBIGT",1931,"prolinate","aq","cal",1.73,,
-"OBIGT",1933,"serinate","aq","cal",2.92,,
-"OBIGT",1935,"threonate","aq","cal",1.97,,
-"OBIGT",1937,"tryptophanate","aq","cal",,,2998
-"OBIGT",1941,"valinate","aq","cal",2.06,,
-"OBIGT",2070,"hydromagnesite","cr","cal",,,-2569
-"OBIGT",2147,"jarosite","cr","cal",,,20697
-"OBIGT",2148,"natrojarosite","cr","cal",,,17554
-"OBIGT",2156,"realgar,alpha","cr","J",,,768
-"OBIGT",2157,"realgar,beta","cr","J",,,989
-"OBIGT",2158,"orpiment","cr","J",,,-1036
-"OBIGT",2166,"dawsonite","cr","J",,,19466
-"OBIGT",2168,"ferberite","cr","J",1.21,,
-"OBIGT",2184,"willemite","cr","J",-1.47,,
-"OBIGT",2206,"octadecane","cr","cal",-2.63,,
-"OBIGT",2207,"nonadecane","cr","cal",-13.32,,
-"OBIGT",2208,"eicosane","cr","cal",-2.79,,
-"OBIGT",2209,"heneicosane","cr","cal",-8.61,,
-"OBIGT",2210,"docosane","cr","cal",-2.63,,
-"OBIGT",2211,"tricosane","cr","cal",-5.22,,
-"OBIGT",2212,"tetracosane","cr","cal",-2.02,,
-"OBIGT",2213,"pentacosane","cr","cal",-2.93,,
-"OBIGT",2214,"hexacosane","cr","cal",-1.29,,
-"OBIGT",2215,"heptacosane","cr","cal",-1.23,,
-"OBIGT",2267,"carbazole","cr","cal",-43.39,,
-"OBIGT",2308,"triphenylene","cr","cal",,,541
-"OBIGT",2621,"deoxyadenosine","cr","cal",,,-2977
-"OBIGT",2688,"ethylene","gas","cal",-4.59,,
-"OBIGT",2698,"3,5-dimethylphenol","gas","cal",,,628
-"OBIGT",3008,"nonacontane","liq","cal",,,635
-"OBIGT",3015,"2-methyloctane","liq","cal",10,,
-"OBIGT",3428,"5,6-dithiadecane","liq","cal",2,,
-"DEW",8,"AlO2(SiO2)-","aq","cal",,,-897
-"DEW",17,"BO(OH)","aq","cal",,,-1111
-"DEW",19,"CaHCO3+","aq","cal",,,-2971
-"DEW",24,"CaCl+","aq","cal",,,-593
-"DEW",26,"CaCO3","aq","cal",,,661
-"DEW",31,"Ce+4","aq","cal",,-1.13,
-"DEW",37,"CO3-2","aq","cal",,-1.41,
-"DEW",55,"FeHCOO+","aq","cal",,,-1082
-"DEW",61,"FeCl+2","aq","cal",,,-4165
-"DEW",63,"FeCl2+","aq","cal",,,-8614
-"DEW",64,"FeCl3","aq","cal",,,-14671
-"DEW",65,"FeCl4-","aq","cal",,,-21499
-"DEW",93,"HCN","aq","cal",,,907
-"DEW",99,"Hg2+2","aq","cal",,,9334
-"DEW",102,"HPO4-2","aq","cal",,-1.02,
-"DEW",112,"In+3","aq","cal",,,7335
-"DEW",115,"KOH","aq","cal",,,-71448
-"DEW",124,"MgHCO3+","aq","cal",,,686
-"DEW",129,"MgOH+","aq","cal",,,11274
-"DEW",130,"Mg(SiO2)(HCO3)+","aq","cal",,,1491
-"DEW",131,"MgSO4","aq","cal",,,-3852
-"DEW",136,"MnSO4","aq","cal",,,1203
-"DEW",143,"NaHCO3","aq","cal",,,4657
-"DEW",152,"OH-","aq","cal",,,730
-"DEW",158,"PO4-3","aq","cal",,-1.72,
-"DEW",167,"S2O3-2","aq","cal",,,939
-"DEW",170,"S2O6-2","aq","cal",,,-607
-"DEW",178,"S5O6-2","aq","cal",,,664
-"DEW",183,"Si3O6","aq","cal",,,-21928
-"DEW",189,"SO3-2","aq","cal",,-1.02,
-"DEW",197,"U+4","aq","cal",,-1.13,
-"DEW",210,"ZnCl3-","aq","cal",,,2264
-"SLOP98",13,"PtCl+","aq","cal",-3.52,1.25,
-"SLOP98",14,"PtCl2","aq","cal",-7.11,2.29,
-"SLOP98",15,"PtCl3-","aq","cal",-10.48,1.78,
-"SLOP98",16,"PtCl4-2","aq","cal",-13.86,,
-"SLOP98",19,"Pt(SO4)3-4","aq","cal",,-1.79,-2915
-"SLOP98",23,"Pd(SO4)3-4","aq","cal",,-1.8,
-"SLOP98",27,"ZnCl3-","aq","cal",,,2264
-"SLOP98",28,"Zn(Ac)+","aq","cal",,,-4547
-"SLOP98",30,"Zn(Ac)3-","aq","cal",,,-13968
-"SLOP98",45,"AsO4-3","aq","cal",,-1.65,
-"SLOP98",52,"Al+3","aq","cal",1.74,,
-"SLOP98",59,"ZnO2-2","aq","cal",,-1.17,
-"SLOP98",61,"AmOH+2","aq","cal",,,11642
-"SLOP98",62,"AmO+","aq","cal",,,11636
-"SLOP98",63,"HAmO2","aq","cal",,,23273
-"SLOP98",81,"AmCO3+","aq","cal",,,-9689
-"SLOP98",82,"Am(CO3)2-","aq","cal",,,69826
-"SLOP98",83,"AmSO4+","aq","cal",,,46571
-"SLOP98",84,"Am(SO4)2-","aq","cal",,,93130
-"SLOP98",101,"Al(Mal)+","aq","cal",,-2.19,
-"SLOP98",102,"Al(Oxal)+","aq","cal",,-2.62,
-"SLOP98",103,"PuO2(Oxal)","aq","cal",,,2913
-"SLOP98",104,"Pu(Oxal)+2","aq","cal",-1.2,-4.44,-1743
-"SLOP98",105,"PuO2(Succ)","aq","cal",,,2912
-"SLOP98",106,"Am(Oxal)+","aq","cal",,-1.8,3036
-"SLOP98",107,"Cm(Oxal)+","aq","cal",,-1.8,3834
-"SLOP98",108,"Np(Oxal)+2","aq","cal",-1.27,-4.69,2753
-"SLOP98",109,"NpO2(Oxal)","aq","cal",,-1.94,2729
-"SLOP98",110,"NpO2(Succ)","aq","cal",,-3.16,2728
-"SLOP98",111,"NpO2(Glut)","aq","cal",,,2728
-"SLOP98",142,"MgAsO4-","aq","cal",1.3,,
-"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",25,"antigorite","cr","cal",,,812
-"SUPCRT92",40,"clinochlore,7A","cr","cal",,,666
-"SUPCRT92",56,"daphnite,14A","cr","cal",,,-836
-"SUPCRT92",81,"ferrosilite","cr","cal",,,694
-"SUPCRT92",82,"ferrosilite","cr2","cal",,,694
-"SUPCRT92",92,"glaucophane","cr","cal",-2.57,,
-"SUPCRT92",93,"greenalite","cr","cal",,,142507
-"SUPCRT92",95,"grunerite","cr","cal",9.72,,
-"SUPCRT92",96,"halloysite","cr","cal",-1.6,,
+"table","name","state","E_units","DCp","DV","DG"
+"OBIGT","CO3-2","aq","cal",,-1.04,
+"OBIGT","HPO4-2","aq","cal",,-1.02,
+"OBIGT","S2O3-2","aq","cal",,,939
+"OBIGT","BO2-","aq","cal",,-19.31,
+"OBIGT","Cu+2","aq","cal",3.62,,
+"OBIGT","NH3","aq","cal",2.75,,
+"OBIGT","SO2","aq","cal",11.1,,
+"OBIGT","LaSO4+","aq","cal",-6.02,,
+"OBIGT","CeNO3+2","aq","cal",,,874
+"OBIGT","NdF2+","aq","cal",16.64,6.19,
+"OBIGT","EuF+","aq","cal",4.11,-19.19,
+"OBIGT","EuF2","aq","cal",9.75,-40.4,
+"OBIGT","EuF3-","aq","cal",17.18,-64.45,
+"OBIGT","EuF4-2","aq","cal",26.07,-91.02,
+"OBIGT","EuCl+","aq","cal",-4.11,19.2,
+"OBIGT","EuCl2","aq","cal",-9.84,40.4,
+"OBIGT","EuCl3-","aq","cal",-17.19,64.47,
+"OBIGT","EuCl4-2","aq","cal",-26.15,91.04,
+"OBIGT","TbO+","aq","cal",,,-8907
+"OBIGT","TmCO3+","aq","cal",,,22940
+"OBIGT","CsCl","aq","cal",,,-1705
+"OBIGT","CsBr","aq","cal",,,533
+"OBIGT","CsI","aq","cal",,,-2127
+"OBIGT","Ag(CO3)-","aq","cal",,,-1034
+"OBIGT","Ag(CO3)2-3","aq","cal",,-1.56,
+"OBIGT","NaHSiO3","aq","cal",,,2595
+"OBIGT","CaCl+","aq","cal",,,-593
+"OBIGT","AgCl4-3","aq","cal",,-1.31,
+"OBIGT","AgNO3","aq","cal",,,1596
+"OBIGT","MnSO4","aq","cal",,,1203
+"OBIGT","BeCl+","aq","cal",,,-33235
+"OBIGT","BeCl2","aq","cal",,,-33228
+"OBIGT","AuCl4-3","aq","cal",,,117800
+"OBIGT","InCl+2","aq","cal",,,7342
+"OBIGT","BeF+","aq","cal",,,-33233
+"OBIGT","BeF2","aq","cal",,,-33220
[TRUNCATED]
To get the complete diff run:
svnlook diff /svnroot/chnosz -r 838
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