[CHNOSZ-commits] r540 - in pkg/CHNOSZ: . R demo inst/extdata/OBIGT man tests/testthat vignettes
noreply at r-forge.r-project.org
noreply at r-forge.r-project.org
Sat Jul 4 06:10:14 CEST 2020
Author: jedick
Date: 2020-07-04 06:10:14 +0200 (Sat, 04 Jul 2020)
New Revision: 540
Added:
pkg/CHNOSZ/inst/extdata/OBIGT/DEW.csv
Removed:
pkg/CHNOSZ/inst/extdata/OBIGT/DEW_aq.csv
Modified:
pkg/CHNOSZ/DESCRIPTION
pkg/CHNOSZ/R/add.obigt.R
pkg/CHNOSZ/R/util.data.R
pkg/CHNOSZ/demo/DEW.R
pkg/CHNOSZ/demo/sources.R
pkg/CHNOSZ/man/add.obigt.Rd
pkg/CHNOSZ/man/diagram.Rd
pkg/CHNOSZ/tests/testthat/test-DEW.R
pkg/CHNOSZ/vignettes/obigt.Rmd
Log:
Move DEW_aq.csv to DEW.csv
Modified: pkg/CHNOSZ/DESCRIPTION
===================================================================
--- pkg/CHNOSZ/DESCRIPTION 2020-07-04 02:26:49 UTC (rev 539)
+++ pkg/CHNOSZ/DESCRIPTION 2020-07-04 04:10:14 UTC (rev 540)
@@ -1,6 +1,6 @@
Date: 2020-07-04
Package: CHNOSZ
-Version: 1.3.6-14
+Version: 1.3.6-15
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/add.obigt.R
===================================================================
--- pkg/CHNOSZ/R/add.obigt.R 2020-07-04 02:26:49 UTC (rev 539)
+++ pkg/CHNOSZ/R/add.obigt.R 2020-07-04 04:10:14 UTC (rev 540)
@@ -118,18 +118,18 @@
thermo <- get("thermo", CHNOSZ)
to1 <- thermo$obigt
id1 <- paste(to1$name,to1$state)
- # we match system files with the file suffixes removed (e.g. "CHNOSZ_aq" or "DEW_aq")
+ # we match system files with the file suffixes (.csv) removed
sysfiles <- dir(system.file("extdata/OBIGT/", package="CHNOSZ"))
sysnosuffix <- sapply(strsplit(sysfiles, "\\."), "[", 1)
isys <- match(file, sysnosuffix)
if(!is.na(isys)) file <- system.file(paste0("extdata/OBIGT/", sysfiles[isys]), package="CHNOSZ")
- else {
- # we also match single system files with the state suffix removed
- # (e.g. "DEW" for "DEW_aq", but not "organic" because we have "organic_aq", "organic_cr", etc.)
- sysnostate <- sapply(strsplit(sysnosuffix, "_"), "[", 1)
- isys <- which(file==sysnostate)
- if(length(isys)==1) file <- system.file(paste0("extdata/OBIGT/", sysfiles[isys]), package="CHNOSZ")
- }
+# else {
+# # we also match single system files with the state suffix removed
+# # (e.g. "DEW" for "DEW_aq", but not "organic" because we have "organic_aq", "organic_cr", etc.)
+# sysnostate <- sapply(strsplit(sysnosuffix, "_"), "[", 1)
+# isys <- which(file==sysnostate)
+# if(length(isys)==1) file <- system.file(paste0("extdata/OBIGT/", sysfiles[isys]), package="CHNOSZ")
+# }
# read data from the file
to2 <- read.csv(file, as.is=TRUE)
# add E_units column if it's missing 20190529
Modified: pkg/CHNOSZ/R/util.data.R
===================================================================
--- pkg/CHNOSZ/R/util.data.R 2020-07-04 02:26:49 UTC (rev 539)
+++ pkg/CHNOSZ/R/util.data.R 2020-07-04 04:10:14 UTC (rev 540)
@@ -265,7 +265,7 @@
checkfun <- function(what) {
# looking at thermo$obigt
if(what=="OBIGT") tdata <- get("thermo", CHNOSZ)$obigt
- else if(what=="DEW") tdata <- read.csv(system.file("extdata/OBIGT/DEW_aq.csv", package="CHNOSZ"), as.is=TRUE)
+ else if(what=="DEW") tdata <- read.csv(system.file("extdata/OBIGT/DEW.csv", package="CHNOSZ"), as.is=TRUE)
else if(what=="SLOP98") tdata <- read.csv(system.file("extdata/OBIGT/SLOP98.csv", package="CHNOSZ"), as.is=TRUE)
else if(what=="SUPCRT92") tdata <- read.csv(system.file("extdata/OBIGT/SUPCRT92.csv", package="CHNOSZ"), as.is=TRUE)
else if(what=="OldAA") tdata <- read.csv(system.file("extdata/OBIGT/OldAA.csv", package="CHNOSZ"), as.is=TRUE)
@@ -372,13 +372,13 @@
return(out)
}
-# dump all thermodynamic data in CHNOSZ 20171121
+# dump all thermodynamic data in default and optional OBIGT files 20171121
dumpdata <- function(file=NULL) {
# default database (OBIGT)
dat <- get("thermo", CHNOSZ)$obigt
OBIGT <- cbind(source="OBIGT", dat)
# optional data
- dat <- read.csv(system.file("extdata/OBIGT/DEW_aq.csv", package="CHNOSZ"), as.is=TRUE)
+ dat <- read.csv(system.file("extdata/OBIGT/DEW.csv", package="CHNOSZ"), as.is=TRUE)
DEW <- cbind(source="DEW", dat)
dat <- read.csv(system.file("extdata/OBIGT/SLOP98.csv", package="CHNOSZ"), as.is=TRUE)
SLOP98 <- cbind(source="SLOP98", dat)
Modified: pkg/CHNOSZ/demo/DEW.R
===================================================================
--- pkg/CHNOSZ/demo/DEW.R 2020-07-04 02:26:49 UTC (rev 539)
+++ pkg/CHNOSZ/demo/DEW.R 2020-07-04 04:10:14 UTC (rev 540)
@@ -13,7 +13,7 @@
###########
# load SiO2 and Si2O4 data taken from DEW spreadsheet
-iSi <- add.obigt("DEW_aq", c("SiO2", "Si2O4"))
+iSi <- add.obigt("DEW", c("SiO2", "Si2O4"))
# print the data references to confirm we got the right ones
thermo.refs(iSi)
# set temperature ranges for different pressures
@@ -119,7 +119,7 @@
#dfun()
# make diagram using CO2, HCO3-, CO3-2, CH4, and acetic acid data from DEW spreadsheet
# (the acetate field disappears if we also use the data for acetate from the spreadsheet 20200629)
-#add.obigt("DEW_aq", c("CO2", "HCO3-", "CO3-2", "CH4", "acetic acid"))
+#add.obigt("DEW", c("CO2", "HCO3-", "CO3-2", "CH4", "acetic acid"))
add.obigt("DEW")
dfun()
mtitle(c("Inorganic and organic species", "C[total] = 0.03 molal"))
Modified: pkg/CHNOSZ/demo/sources.R
===================================================================
--- pkg/CHNOSZ/demo/sources.R 2020-07-04 02:26:49 UTC (rev 539)
+++ pkg/CHNOSZ/demo/sources.R 2020-07-04 04:10:14 UTC (rev 540)
@@ -7,7 +7,7 @@
ps1 <- gsub("\ .*", "", tdata$ref1)
ps2 <- gsub("\ .*", "", tdata$ref2)
# sources in the optional datafiles
-tdata <- read.csv(system.file("extdata/OBIGT/DEW_aq.csv", package="CHNOSZ"), as.is=TRUE)
+tdata <- read.csv(system.file("extdata/OBIGT/DEW.csv", package="CHNOSZ"), as.is=TRUE)
os1 <- gsub("\ .*", "", tdata$ref1)
os2 <- gsub("\ .*", "", tdata$ref2)
tdata <- read.csv(system.file("extdata/OBIGT/SLOP98.csv", package="CHNOSZ"), as.is=TRUE)
Copied: pkg/CHNOSZ/inst/extdata/OBIGT/DEW.csv (from rev 539, pkg/CHNOSZ/inst/extdata/OBIGT/DEW_aq.csv)
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/DEW.csv (rev 0)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/DEW.csv 2020-07-04 04:10:14 UTC (rev 540)
@@ -0,0 +1,211 @@
+name,abbrv,formula,state,ref1,ref2,date,E_units,G,H,S,Cp,V,a1.a,a2.b,a3.c,a4.d,c1.e,c2.f,omega.lambda,z.T
+acetate,ACETATE,CH3COO-,aq,Sho95,DEW17.7,26.Sep.17,cal,-88270,-116180,20.6,6.31,40.55,10.018,2.809,6.72,-2.8941,26.3,-3.86,1.3182,-1
+"acetic acid",ACETIC-ACID,CH3COOH,aq,PS01,DEW17.01,26.Sep.17,cal,-94760,-116100,42.7,40.26,51.57,11.5,5.5,1.67,-2.87,44.9,-2.63,-0.076,0
+Ag+,Ag(+),Ag+,aq,SH88,DEW17.2,26.Sep.17,cal,18427,25275,17.54,7.9,-0.8,2.0464,-4.3877,7.0182,-2.5976,12.7863,-1.4254,0.216,1
+AgCl,AgCl(0),AgCl,aq,SSH97,DEW17.6,26.Sep.17,cal,-17450,-18270,34.1,6.7,27,6.7458,2.1396,3.0441,-2.8675,9.7432,-1.6698,-0.038,0
+AgCl2-,AgCl2(-),AgCl2-,aq,SSH97,DEW17.6,26.Sep.17,cal,-51560,-61130,47,7.7,53,12.2533,7.3832,-1.3527,-3.0842,19.1265,-1.4661,0.9169,-1
+Al+3,Al(+3),Al+3,aq,SSWS97,DEW17.05,26.Sep.17,cal,-115609,-126834,-77.7,-31.04,-44.4,-3.3802,-17.0071,14.5185,-2.0758,10.7,-8.06,2.753,3
+AlO2-,AlO2(-),AlO2-,aq,PH95,SHA14.1,26.Sep.17,cal,-198693,-222125,-7.22,-9.55,10,4.298,2.4976,-1.8258,-2.8823,19.1,-6.2,1.7418,-1
+AlO2(SiO2)-,AlO2(SiO2)-,AlO2(SiO2)-,aq,HS19,DEW19.1,30.Jun.20,cal,-403500,-440456,4,32,34.8,9.0313,4.3155,1.2196,-2.9574,39.3711,3.4838,1.5685,-1
+Ar,Ar(0),Ar,aq,SHS89,DEW17.04,26.Sep.17,cal,3900,-2870,14.3,53.35,31.71,6.0003,6.8698,3.0499,-3.063,35.6471,7.316,-0.3073,0
+Au+,Au(+),Au+,aq,SH88,DEW17.2,26.Sep.17,cal,39000,47580,24.5,0.6,11.1,3.3303,0.4233,5.6044,-2.7965,8.1767,-2.9123,0.18,1
+Au+3,Au(+3),Au+3,aq,SH88,DEW17.2,26.Sep.17,cal,103600,96930,-57.9,-36.2,-41.3,-8.0309,-2.3071,13.7983,-2.6836,7.5724,-10.4085,2.4554,3
+Ba+2,Ba(+2),Ba+2,aq,SH88,DEW17.2,26.Sep.17,cal,-134030,-128500,2.3,-12.29,-12.6,1.1011,-8.7609,8.1491,-2.4168,8.0413,-5.5371,0.985,2
+BaCl+,BaCl(+),BaCl+,aq,SSH97,DEW17.5,26.Sep.17,cal,-164730,-165770,22.5,6.18,16.8,4.8851,0.368,4.5296,-2.7942,11.7469,-1.7758,0.2126,1
+Be+2,Be(+2),Be+2,aq,SH88,DEW17.2,26.Sep.17,cal,-83500,-91500,-55.7,-1.3,-25.4,-1.4187,-9.4791,9.9786,-2.3871,22.9154,-3.2995,1.9007,2
+benzene,BENZENE,C6H6,aq,PS01,DEW17.3,26.Sep.17,cal,32000,12230,35.7,89.12,83,17.5199,12.3976,-5.5571,-3.2915,66.9,9.8,-0.25,0
+"bG,NaCl",extended_term_parameter,Z0,aq,OH90,DEW19,30.Jun.20,cal,175,NA,22,12.72,1.83,0.3006,-2.0255,-2.9092,2.0302,-1.5,5.33,-0.368,0
+BO(OH),BO(OH)(0),BO(OH),aq,SH88,SHA14.2,26.Sep.17,cal,-174854,-188505,24,3.76,20.49,5.54,1.38,3.1,-2.84,25,-10,0.1,0
+BO2-,BO2(-),BO2-,aq,SH88,SHA14.4,26.Sep.17,cal,-162240,-184600,-8.9,-9,-16.02,-0.855,-2.596,3.7,-2.6717,17.102,-4.8679,1.7595,-1
+Ca(HCO3)+,Ca(HCO3)(+),Ca(HCO3)+,aq,HS19,DEW19.1,30.Jun.20,cal,-273830,-294350,26,51,30,7.4225,2.7838,2.5039,-2.8941,37.511,7.3541,0.158,1
+Ca(HCOO)+,Ca(HCOO)+,Ca(HCOO)+,aq,HS19,DEW19.1,30.Jun.20,cal,-217930,-232236,11,68,17.5,5.1038,0.5762,4.355,-2.8028,49.5668,10.817,0.3851,1
+Ca(HSiO3)+,Ca(HSiO3)+,Ca(HSiO3)+,aq,HS19,DEW19.1,30.Jun.20,cal,-376299,-397525,16.8,72,36,8.6546,3.9569,1.5203,-2.9426,51.1018,11.6318,0.2973,1
+CaOH+,Ca(OH)(+),Ca(OH)+,aq,SSWS97,DEW17.3,26.Sep.17,cal,-171300,-179600,6.7,1.4,1.9,2.1051,-2.2789,6.749,-2.6848,11.1292,-2.7494,0.4496,1
+Ca+2,Ca+2,Ca+2,aq,FDM+14,DEW19.5,30.Jun.20,cal,-132120,-129800,-13.5,-7.51,-18.45,-0.245,-7.252,5,-2.48,9,-2.52,1.2366,2
+CaCl+,CaCl(+),CaCl+,aq,SSH97,DEW17.5,26.Sep.17,cal,-163100,-168607,4.5,17.5,11.3,3.9392,-0.5326,5.2847,-2.757,20.7297,0.5302,0.4675,1
+CaCl2,CaCl(0),CaCl,aq,SSH97,DEW17.5,26.Sep.17,cal,-194000,-211060,6,29.77,33.3,7.9694,3.3045,2.0673,-2.9156,23.2636,3.0296,-0.038,0
+CaCO3,CaCO3(0),CaCO3,aq,FDM+14,DEW17.03,26.Sep.17,cal,-262750,-287390,0,14.01,21.53,6.66,2.05,3.12,-2.86,32.8,-0.18,2,0
+CaOH+,CaO,CaO,aq,HS19,DEW19.3,30.Jun.20,cal,-152800,NA,16,12,5.5,2.5406,-1.8642,6.4013,-2.7019,12.2781,-0.5902,-0.1,0
+CaSO4,CaSO4(0),CaSO4,aq,SSWS97,DEW17.10,26.Sep.17,cal,-312930,-345900,5,-25,4.7,2.415,-1.9839,6.5015,-2.697,-8.835,-8.1271,-0.038,0
+Cd+2,Cd(+2),Cd+2,aq,SH88,DEW17.2,26.Sep.17,cal,-18560,-18140,-17.4,-3.5,-15.6,0.542,-8.9202,8.5551,-2.4102,15.6572,-3.7476,1.2528,2
+Ce+3,Ce(+3),Ce+3,aq,SH88,DEW17.2,26.Sep.17,cal,-161600,-167400,-49,-38.6,-39.8,-7.6866,-2.5596,13.5864,-2.6732,4.0444,-10.8973,2.2251,3
+Ce+4,Ce(+4),Ce+4,aq,SH88,DEW17.2,26.Sep.17,cal,-121300,-137700,-100.1,0.1,-53.3,-15.6355,11.3069,17.61,-3.2464,40.2794,-3.0143,3.6964,4
+CN-,CN(-),CN-,aq,SH88,DEW17.2,26.Sep.17,cal,41200,36000,22.5,-32.7,24.2,5.0522,6.8757,3.7084,-3.0632,-1.1133,-9.6957,1.29,-1
+CO,CO(0),CO,aq,SM93,DEW17.3,26.Sep.17,cal,-28682,-28910,24.53,64.5,33.8,7.9065,3.2446,2.1175,-2.9131,40.545,10.1041,-0.3715,0
+Co+2,Co(+2),Co+2,aq,SH88,DEW17.2,26.Sep.17,cal,-13000,-13900,-27,-7.8,-24.4,-1.4299,-9.4823,9.9867,-2.387,15.2015,-4.6235,1.4769,2
+Co+3,Co(+3),Co+3,aq,SH88,DEW17.2,26.Sep.17,cal,32000,22000,-73,-32.3,-43.9,-8.7545,-1.7764,14.2439,-2.7056,12.2499,-9.614,2.715,3
+CO2,CO2(0),CO2,aq,FDM+14,DEW17.03,26.Sep.17,cal,-92250,-98900,28.1,52.05,32.78,7.79,3.14,2.21,-2.91,37,6.5,-0.2,0
+CO3-2,CO3(-2),CO3-2,aq,FDM+14,DEW17.03,26.Sep.17,cal,-126191,-161385,-12.95,-65.02,-5.01,5.8,5,-2,-10.8,18,-20,4.6,-2
+Cr+2,Cr(+2),Cr+2,aq,SSWS97,DEW17.2,26.Sep.17,cal,-39400,-39000,-24.2,-7.3,-22.3,-0.9561,-9.3472,9.6428,-2.3926,15.0507,-4.5216,1.4287,2
+Cr+3,Cr(+3),Cr+3,aq,SSWS97,DEW17.2,26.Sep.17,cal,-49300,-60000,-77,-22.9,-40,-7.2905,-2.8502,13.3424,-2.6612,17.9917,-7.6993,2.7403,3
+Cr2O7-2,Cr2O7(-2),Cr2O7-2,aq,SSWS97,DEW17.2,26.Sep.17,cal,-311000,-356200,62.6,-20.4,73,16.7844,11.6973,-4.9699,-3.2626,15.0819,-7.19,2.2654,-2
+CrO4-2,CrO4(-2),CrO4-2,aq,SSWS97,DEW17.2,26.Sep.17,cal,-174800,-210930,13.8,-62.6,19.8,10.0393,-6.2133,1.6595,-2.5221,-2.8604,-15.7863,3.0024,-2
+Cu+,Cu(+),Cu+,aq,SSWS97,DEW17.2,26.Sep.17,cal,11950,17132,9.7,13.7,-8,1.2958,-7.2006,7.8447,-2.4813,17.283,-0.2439,0.3351,1
+Cu+2,Cu(+2),Cu+2,aq,SSWS97,DEW17.2,26.Sep.17,cal,15675,15700,-23.2,-2.23,-24.6,-1.4776,-9.4959,10.0214,-2.3864,18.4677,-3.4883,1.4769,2
+diglycine,DIGLYCINE,C4H8O3N2,aq,LRB09,DEW17.11,26.Sep.17,cal,-119100,NA,74.3,27.86,76.31,15.81,10.77,-4.19,-3.22,41.1,-11.5,-1.1,0
+diketopiperazine,DKP,C4H6O2N2,aq,LRB09,DEW17.12,26.Sep.17,cal,-62500,NA,63,17,76.73,16.1966,11.1376,-4.5007,-3.2394,11.7979,0.4283,-0.4702,0
+Dy+3,Dy(+3),Dy+3,aq,SSWS97,DEW17.2,26.Sep.17,cal,-158700,-166500,-55.2,-31.7,-40.7,-7.8787,-2.4188,13.7046,-2.679,9.5076,-9.4919,2.3792,3
+Er+3,Er(+3),Er+3,aq,SSWS97,DEW17.2,26.Sep.17,cal,-159900,-168500,-58.3,-34.3,-43,-8.699,-1.8171,14.2097,-2.7039,8.2815,-10.0215,2.4115,3
+ethane,ETHANE,C2H6,aq,SH90,DEW17.3,26.Sep.17,cal,-3886,-24650,26.81,88.3,51.2,11.2692,6.4463,-0.567,-3.0455,54.1755,14.9521,-0.406,0
+ethanol,ETHANOL,C2H5OH,aq,PS01,DEW17.02,26.Sep.17,cal,-43330,-68650,35.9,62.2,55.08,9.2333,9.9581,12.1445,-3.1906,60.0175,0.1507,-0.2037,0
+ethylene,ETHYLENE,C2H4,aq,PS01,DEW17.3,26.Sep.17,cal,19450,8570,28.6,66.9,46,10.3054,5.5286,0.2024,-3.0076,42.5181,10.5929,-0.31,0
+Eu+2,Eu(+2),Eu+2,aq,SSWS97,DEW17.2,26.Sep.17,cal,-129200,-126150,-2.4,-11.4,-15.3,0.5193,-8.9267,8.5716,-2.41,9.5541,-5.3568,1.0929,2
+Eu+3,Eu(+3),Eu+3,aq,SSWS97,DEW17.2,26.Sep.17,cal,-137300,-144700,-53,-36.6,-41.3,-8.1578,-2.214,13.8765,-2.6875,6.0547,-10.49,2.3161,3
+Fe(Ac)+,Fe(CH3COO)(+),Fe(CH3COO)+,aq,SSWS97,DEW17.6,26.Sep.17,cal,-111900,-139060,-1.5,81.2,25.2,6.6906,2.087,3.0882,-2.8653,59.0576,13.5058,0.5756,1
+Fe(Ac)2,Fe(CH3COO)2(0),Fe(CH3COO)2,aq,SSWS97,DEW17.6,26.Sep.17,cal,-201800,-259100,11.53,184.2,66.9,14.4948,9.5174,-3.1421,-3.1724,113.7691,34.4869,-0.038,0
+Fe(HCOO)+,Fe(HCOO)+,Fe(HCOO)+,aq,HS19,DEW19.1,30.Jun.20,cal,-111800,-112263,59,30,27,6.6001,2.0008,3.1604,-2.8617,20.5995,3.0764,-0.3418,1
+Fe(HSiO3)+,Fe(HSiO3)+,Fe(HSiO3)+,aq,HS19,DEW19.1,30.Jun.20,cal,-277500,-298539,14,77,38.2,9.1022,4.383,1.163,-2.9602,54.4228,12.6503,0.3397,1
+FeOH+,FeOH(+),FeOH+,aq,SSWS97,DEW17.13,26.Sep.17,cal,-65850,NA,-10,15,2,2.2461,-2.1446,6.6364,-2.6903,21.4354,0.0209,0.7031,1
+Fe+2,Fe(+2),Fe+2,aq,SSWS97,DEW17.2,26.Sep.17,cal,-21870,NA,-25.3,-7.9,-22.2,-0.9153,-9.3356,9.6131,-2.3931,14.9634,-4.6439,1.4574,2
+Fe+3,Fe(+3),Fe+3,aq,SSWS97,DEW17.2,26.Sep.17,cal,-4120,-11850,-66.3,-18.6,-37,-6.3271,-3.5568,12.7493,-2.632,19.0461,-6.8234,2.5812,3
+FeCl+,FeCl(+),FeCl+,aq,SSWS97,DEW17.6,26.Sep.17,cal,-53030,-61260,-10.06,20.57,5.8,2.9827,-1.4433,6.0483,-2.7193,24.6737,1.1555,0.7003,1
+FeCl+2,FeCl(++),FeCl+2,aq,TDDZ00,DEW17.14,26.Sep.17,cal,-37573,-50875,-28.7,3.3,-19,-1.4537,-5.6672,9.59,-2.5447,21.8511,-2.3624,1.4925,2
+FeCl2,FeCl2(0),FeCl2,aq,SSWS97,DEW17.6,26.Sep.17,cal,-73480,-78490,43,28.14,28.4,7.0177,2.3984,2.827,-2.8782,22.3083,2.6975,-0.038,0
+FeCl2+,FeCl2(+),FeCl2+,aq,LEB+06,DEW17.15,26.Sep.17,cal,-69429,-91824,-2,5.1,8,3.3538,-1.09,5.7521,-2.7339,14.5275,-1.9957,0.5831,1
+FeCl3,FeCl3(0),FeCl3,aq,LEB+06,DEW17.16,26.Sep.17,cal,-99307,-134400,18,-28,37.4,8.9278,4.217,1.3022,-2.9533,-7.4793,-8.7382,0.3,0
+FeCl4-,FeCl4(-),FeCl4-,aq,LEB+06,DEW17.15,26.Sep.17,cal,-127917,-180057,26,-95.9,55.8,12.9503,8.0468,-1.9091,-3.1117,-38.6469,-22.5694,1.2363,-1
+FeO,FeO(0),FeO,aq,SSWS97,DEW17.13,26.Sep.17,cal,-50720,NA,-10,0,3,2.2469,-2.1438,6.6357,-2.6904,8.9305,-3.0346,0.3,0
+formate,FORMATE,HCOO-,aq,SH90,DEW17.101,26.Sep.17,cal,-83862,-101680,21.7,-20.18,26.16,5.2684,7.6836,3.4706,-3.0966,17,-12.4,1.3003,-1
+"formic acid",FORMIC-ACID,HCOOH,aq,SH90,DEW17.3,26.Sep.17,cal,-88982,-101680,38.9,19.02,34.69,8.0925,3.4217,1.9691,-2.9205,22.1924,-3.1196,-0.3442,0
+Ga+3,Ga(+3),Ga+3,aq,SSWS97,DEW17.2,26.Sep.17,cal,-38000,-50600,-79,-30.8,-44.9,-9.1126,-1.5137,14.4643,-2.7164,13.2449,-9.3085,2.7276,3
+Gd+3,Gd(+3),Gd+3,aq,SSWS97,DEW17.2,26.Sep.17,cal,-158600,-164200,-49.2,-35.9,-40.4,-7.8159,-2.4648,13.666,-2.6771,6.5607,-10.3474,2.3265,3
+glutamate,GLUTAMATE,C5H8NO4-,aq,ZW07,DEW17.17,26.Sep.17,cal,-167258,NA,44.4,11.11,79.71,17.46,12.34,-5.51,-3.29,50,-14.8,0.9569,-1
+"glutamic acid",GLUTAMIC,C5H9NO4,aq,HDM+94,DEW17.18,26.Sep.17,cal,-173050,-234820,61.2,44.02,90.16,19.3,13.3,-4.4,-3.33,69.2,-9.22,0.7,0
+glutamine,GLUTAMINE,C5H10N2O3,aq,SH90,DEW17.3,26.Sep.17,cal,-126280,-191860,62.41,43.78,93.72,19.8075,14.5756,-7.3834,-3.3816,33.4802,5.8825,0.18,0
+H-glutarate,GLUTARATE-,C5H7O4-,aq,SH90,DEW17.3,26.Sep.17,cal,-170860,-223570,52.9,20.11,85.91,18.6019,13.4277,-6.4209,-3.3341,25.5789,1.0616,0.8279,-1
+"glutaric acid",GLUTARIC-ACID,C5H8O4,aq,SH90,DEW17.3,26.Sep.17,cal,-176780,-223440,73.2,64.11,99.09,20.7169,15.4414,-8.1094,-3.4173,42.815,10.0236,-0.1,0
+glycinate,GLYCINATE,C2H4NO2-,aq,AH97b,DEW19.4,30.Jun.20,cal,-77610,-114190,30.07,-6.6,43.77,10.584,5.7938,-0.02,-3.0185,13.1119,-4.379,1.1737,-1
+glycine,GLYCINE,C2H5NO2,aq,PS01,DEW17.01,26.Sep.17,cal,-90950,-124780,39.3,9.49,43.29,10.8,1.3,7.6,-3.5,28,-8.2,0.2,0
+glycolate,GLYCOLATE,C2H3O3-,aq,SH90,DEW17.3,26.Sep.17,cal,-121170,-154700,26.2,6.5,39.85,6.7382,13.1933,1.8519,-3.3244,21.339,-1.7106,1.2334,-1
+"glycolic acid",GLYCOLIC-ACID,C2H4O3,aq,SH90,DEW17.3,26.Sep.17,cal,-126400,-154890,43.1,45.5,51.75,11.4261,6.5956,-0.6923,-3.0517,30.0532,6.2338,-0.3017,0
+H-succinate,H-SUCCINATE,C4H5O4-,aq,SH90,DEW17.3,26.Sep.17,cal,-172060,-217350,45.2,9.3,69.99,15.5663,10.5375,-3.9975,-3.2146,20.3194,-1.1402,0.9446,-1
+H2AsO3-,H2AsO3(-),H2AsO3-,aq,SSWS97,DEW17.3,26.Sep.17,cal,-140330,-170840,26.4,-2.9,26.4,7.2377,2.6079,2.6514,-2.8868,15.8033,-3.6254,1.2305,-1
+H2AsO4-,H2AsO4(-),H2AsO4-,aq,SSWS97,DEW17.3,26.Sep.17,cal,-180010,-217390,28,-0.7,35.1,8.9154,4.2052,1.3121,-2.9528,16.8623,-3.1772,1.2055,-1
+H2CO3,H2CO3,H2CO3,aq,HS19,DEW19.1,30.Jun.20,cal,-145400,-164229,43,86.5,46,10.3102,5.5332,0.1986,-3.0077,54.0971,14.5854,-0.3,0
+H2P2O7-2,H2P2O7(-2),H2P2O7-2,aq,SSWS97,DEW17.3,26.Sep.17,cal,-480400,-544600,39,-20.3,52.4,12.9546,8.0509,-1.9125,-3.1118,18.424,-7.1696,2.6218,-2
+H2PO4-,H2PO4(-),H2PO4-,aq,SSWS97,DEW17.3,26.Sep.17,cal,-270140,-309820,21.6,-7,31.3,8.2228,3.5458,1.865,-2.9256,14.0436,-4.4605,1.3003,-1
+H2S,H2S(0),H2S,aq,SHS89,DEW17.3,26.Sep.17,cal,-6673,-9001,30,42.83,34.92,8.2543,3.5757,1.8399,-2.9268,30.3482,5.6905,-0.1,0
+H2VO4-,H2VO4(-),H2VO4-,aq,SSWS97,DEW17.3,26.Sep.17,cal,-244000,-280600,29,0.6,29,7.7232,3.0701,2.2638,-2.9059,17.4795,-2.9124,1.1898,-1
+H3P2O7-,H3P2O7(-),H3P2O7-,aq,SSWS97,DEW17.3,26.Sep.17,cal,-483600,-544100,51,29.6,51,11.8361,6.986,-1.0196,-3.0678,31.4073,2.9948,0.8568,-1
+H3PO4,H3PO4(0),H3PO4,aq,SHS89,DEW17.3,26.Sep.17,cal,-273100,-307920,38,23.6,48.1,10.7564,5.958,-0.1576,-3.0253,17.9708,1.7727,-0.22,0
+HAlO2,HAlO2(0),HAlO2,aq,PH95,SHA14.1,26.Sep.17,cal,-207500,-230730,-6.5,47.5,13,4.285,-0.2034,5.0087,-2.7706,38.6109,6.6412,0.5,0
+HAsO4-2,HAsO4(-2),HAsO4-2,aq,SSWS97,DEW17.3,26.Sep.17,cal,-170790,-216620,-0.4,-51.8,13,5.5895,1.0386,3.9672,-2.8219,5.471,-13.5863,3.2197,-2
+HCl,HCl(0),HCl,aq,RS87,DEW17.19,26.Sep.17,cal,-30410,-42054,3.2,39,15,4.3376,-0.1533,4.9666,-2.7727,27.1804,4.9097,-0.2,0
+HCN,HCN(0),HCN,aq,SM93,DEW17.3,26.Sep.17,cal,28600,26500,29.8,40.7,45.9,10.3813,5.6008,0.1418,-3.0105,28.9939,5.256,-0.1113,0
+HCO3-,HCO3(-),HCO3-,aq,FDM+14,DEW17.03,26.Sep.17,cal,-140282,-164898,23.53,-8.45,24.23,7.65,0.92,0.6,-2.82,11,-3.8,1.2733,-1
+HCrO4-,HCrO4(-),HCrO4-,aq,SSWS97,DEW17.3,26.Sep.17,cal,-182800,-209900,44,20.4,44,10.5272,5.7398,0.0253,-3.0163,26.9871,1.121,0.9622,-1
+hexane,HEXANE,C6H14,aq,PS01,DEW17.3,26.Sep.17,cal,4420,-47400,53.2,159.07,114,23.4349,18.0292,-10.2792,-3.5243,108,23,-0.47,0
+HFeO2-,HFeO2(-),HFeO2-,aq,SSWS97,DEW17.13,26.Sep.17,cal,-94400,NA,-15,22,20,6.295,1.7103,3.404,-2.8497,36.1614,1.4468,1.8563,-1
+Hg+2,Hg(+2),Hg+2,aq,SSWS97,DEW17.2,26.Sep.17,cal,39360,40670,-8.68,2.2,-19.6,-0.4745,-9.2099,9.293,-2.3983,18.0614,-2.5866,1.1512,2
+Hg2+2,Hg2(+2),Hg2+2,aq,SSWS97,DEW17.3,26.Sep.17,cal,36710,39870,-15.66,17.1,14.4,4.7103,0.2016,4.6691,-2.7873,23.7435,0.4486,0.8201,2
+Ho+3,Ho(+3),Ho+3,aq,SSWS97,DEW17.2,26.Sep.17,cal,-161400,-169000,-54.3,-33.3,-41.6,-8.2013,-2.1821,13.9033,-2.6888,8.6686,-9.8178,2.3899,3
+HO2-,HO2(-),HO2-,aq,SSWS97,DEW17.3,26.Sep.17,cal,-16100,-38320,5.7,-30.2,5.7,3.3684,-1.0761,5.7404,-2.7345,2.7006,-9.1863,1.5449,-1
+HPO4-2,HPO4(-2),HPO4-2,aq,SSWS97,DEW17.3,26.Sep.17,cal,-260310,-308815,-8,-58.3,5.4,4.1694,-0.3134,5.1009,-2.766,2.7358,-14.9104,3.3363,-2
+HS-,HS(-),HS-,aq,SSWS97,DEW17.3,26.Sep.17,cal,2860,-3850,16.3,-22.6,20.65,6.222,1.6408,3.4623,-2.8468,6.1991,-7.6376,1.441,-1
+HSe-,HSe(-),HSe-,aq,SSWS97,DEW17.3,26.Sep.17,cal,10500,3800,19,-12.6,19,5.8535,1.29,3.7565,-2.8323,11.1346,-5.6013,1.3408,-1
+HSeO3-,HSeO3(-),HSeO3-,aq,SSWS97,DEW17.3,26.Sep.17,cal,-98340,-122980,32.3,4.9,32.3,8.3403,3.6577,1.7712,-2.9302,19.543,-2.0364,1.1402,-1
+HSeO4-,HSeO4(-),HSeO4-,aq,SSWS97,DEW17.3,26.Sep.17,cal,-108100,-139000,35.7,-41.9,31,8.063,3.3936,1.9926,-2.9193,-8.3614,-11.5697,1.0885,-1
+HSiO3-,HSiO3(-),HSiO3-,aq,HS19,DEW19.1,30.Jun.20,cal,-242855,-276479,-3.5,16,21.2,6.4445,1.8526,3.2847,-2.8556,31.0405,0.2246,1.6821,-1
+HSO3-,HSO3(-),HSO3-,aq,SSWS97,DEW17.21,26.Sep.17,cal,-126130,-149670,33.4,-1.4,33.3,6.7014,8.5816,2.3771,-3.1338,15.6949,-3.3198,1.1233,-1
+HSO4-,HSO4(-),HSO4-,aq,SSWS97,DEW17.3,26.Sep.17,cal,-180630,-212500,30,5.3,35.2,8.9201,4.2097,1.3083,-2.953,20.096,-1.955,1.1748,-1
+HSO5-,HSO5(-),HSO5-,aq,SSWS97,DEW17.3,26.Sep.17,cal,-152370,-185380,50.7,29.2,50.7,11.7798,6.9324,-0.9747,-3.0656,31.2126,2.9134,0.8611,-1
+HVO4-2,HVO4(-2),HVO4-2,aq,SSWS97,DEW17.3,26.Sep.17,cal,-233000,-277000,4,-48.3,17.4,6.4118,1.8216,3.3107,-2.8543,6.9054,-12.8732,3.1527,-2
+In+3,In(+3),In+3,aq,SSWS97,DEW17.2,26.Sep.17,cal,-23400,-25000,-63,-34.9,-42.2,-8.3223,-2.0934,13.9778,-2.6925,8.7478,-10.1438,2.5003,3
+isobutane,Isobutane,C4H10,aq,SH90,DEW17.22,26.Sep.17,cal,36,-36230,40.02,133.92,82.81,17.46,12.34,-5.51,-3.29,92.3,19.12,-0.3,0
+KCl,KCl(0),KCl,aq,OH88,DEW17.23,26.Sep.17,cal,-98850,NA,34,-1.5,34,8.1715,3.4969,1.9059,-2.9236,6.2088,-3.3402,0.1,0
+KOH,KOH(0),KOH,aq,HP97,SHA14.3,26.Sep.17,cal,-102800,-180000,36.3,-6.5,20.3,5.6931,1.1373,3.8845,-2.826,6.7794,-4.3587,0.48,0
+KSO4-,KSO4(-),KSO4-,aq,SGX+06,DEW17.25,26.Sep.17,cal,-246570,-276980,34,-22,50.7,11.8943,7.0414,-1.066,-3.0701,3.4037,-7.516,1.0996,-1
+La+3,La(+3),La+3,aq,SSWS97,DEW17.2,26.Sep.17,cal,-164000,-169600,-52,-37.2,-38.6,-7.3053,-2.8394,13.3515,-2.6616,4.2393,-10.6121,2.1572,3
+lactate,LACTATE,C3H5O3-,aq,SH90,DEW17.101,26.Sep.17,cal,-122530,-164070,31.9,26.7,56.25,8.4977,19.7863,-0.0855,-3.597,32.3804,2.4041,1.1469,-1
+"lactic acid",LACTIC-ACID,C3H6O3,aq,SH90,DEW17.3,26.Sep.17,cal,-127800,-164000,49.8,66.7,69.38,14.8713,9.8758,-3.4427,-3.1873,42.8872,10.5521,-0.2572,0
+leucine,LEUCINE,C6H13NO2,aq,SH90,DEW17.3,26.Sep.17,cal,-82000,-151070,51.5,95.1,107.57,22.2006,16.854,-9.2938,-3.4757,57.8483,16.3373,-0.4399,0
+Lu+3,Lu(+3),Lu+3,aq,SSWS97,DEW17.1,26.Sep.17,cal,-159400,-167900,-63.1,-32.8,-45,-9.398,-1.3044,14.6401,-2.7251,9.5649,-9.716,2.4554,3
+CH4,CH4,CH4,aq,PS01,DEW17.3,26.Sep.17,cal,-8234,-21010,20.99,57.69,36,8.32,3.64,1.79,-2.93,40.9,6.45,-0.4,0
+methanol,METHANOL,CH3OH,aq,PS01,DEW17.01,26.Sep.17,cal,-42050,-58870,31.6,37.73,38.69,8.4,4.1,-0.24,-1.43,34.4,0.96,-0.15,0
+Mg(HCO3)+,Mg(HCO3)(+),Mg(HCO3)+,aq,SBS14,DEW17.26,26.Sep.17,cal,-250280,-275750,-5,59,25.9,6.8514,2.2401,2.9598,-2.8716,46.5246,8.9837,0.6274,1
+Mg(HSiO3)+,Mg(HSiO3)(+),Mg(HSiO3)+,aq,SSWS97,DEW17.4,26.Sep.17,cal,-353025,-385700,-23.78,37.82,2.5,2.4433,-1.9569,6.4789,-2.6981,36.7319,4.6693,0.9118,1
+MgCl+,MgCl(+),MgCl+,aq,SSWS97,DEW17.6,26.Sep.17,cal,-139700,-150933,-19,25,1.25,3.21,-4.92,6.27,-2.58,28.6,2.058,0.8449,1
+MgCO3,MgCO3(0),MgCO3,aq,SSWS97,DEW17.27,26.Sep.17,cal,-238760,-270570,-24,-24.8,17.9,5.1407,0.6113,4.3256,-2.8043,-5.6039,-8.0864,0.3,0
+MgO,MgO,MgO,aq,HS19,DEW19.1,30.Jun.20,cal,-137500,-139804,24.6,-24.5,6.2,2.8684,-1.5521,6.1396,-2.7148,-5.4281,-8.0252,0.3,0
+MgOH+,MgOH(+),MgOH+,aq,SSWS97,DEW19.2,30.Jun.20,cal,-149225,-152955,-18,40,2,2.3141,-2.0799,6.5821,-2.693,37.393,5.1134,0.8449,1
+Mg(SiO2)(HCO3)+,Mg(SiO2)(HCO3)+,MgSiC+,aq,HS19,DEW19.1,30.Jun.20,cal,-454300,-479123,48,78.5,53.5,11.8266,6.977,-1.012,-3.0674,50.5582,12.9558,-0.1752,1
+MgSO4,MgSO4,MgSO4,aq,ARHB06,DEW17.29,26.Sep.17,cal,-289449,-327449,-1,20,35,8.3417,3.659,1.77,-2.9303,18.3485,1.0394,0.05,0
+Mn+2,Mn(+2),Mn+2,aq,SSWS97,DEW17.2,26.Sep.17,cal,-54500,-52724,-17.6,-4.1,-17.1,-1.1288,-5.3578,9.3306,-2.5575,16.6673,-3.8698,1.4006,2
+MnCl+,MnCl(+),MnCl+,aq,SSWS97,DEW17.4,26.Sep.17,cal,-86290,-88280,12,24.63,6.3,2.9207,-1.5023,6.0978,-2.7169,23.9969,1.9824,0.3686,1
+MnO4-,MnO4(-),MnO4-,aq,SSWS97,DEW17.2,26.Sep.17,cal,-106900,-129400,45.7,-1.8,42,6.8923,13.7707,1.6822,-3.3483,13.7425,-3.4012,0.9368,-1
+MnO4-2,MnO4(-2),MnO4-2,aq,SSWS97,DEW17.2,26.Sep.17,cal,-119700,-156000,14,-59.3,27.4,11.8564,-5.6954,0.3402,-2.5436,-0.9265,-15.1141,3.0024,-2
+MnSO4,MnSO4(0),MnSO4,aq,SSWS97,DEW17.4,26.Sep.17,cal,-235640,-266750,5,-21.48,29.2,7.1731,2.5464,2.703,-2.8843,-6.7719,-7.41,-0.038,0
+MoO4-2,MoO4(-2),MoO4-2,aq,SSWS97,DEW17.1,26.Sep.17,cal,-199900,-238500,6.5,-47.5,30.4,12.64,-5.4721,-0.2288,-2.5528,7.0223,-12.7103,3.1145,-2
+N2,N2(0),N2,aq,SHS89,DEW17.3,26.Sep.17,cal,4347,-2495,22.9,56,33.3,7.8213,3.1635,2.1855,-2.9098,35.7911,8.3726,-0.3468,0
+Na(Ac),NaCH3COO(0),NaCH3COO,aq,SK93,DEW17.3,26.Sep.17,cal,-150720,-173540,34.2,75.1,49,11.1806,6.3619,-0.4963,-3.042,52.9437,12.2633,0.3,0
+Na(Ac)2-,Na(CH3COO)2(-1),Na(CH3COO)2-1,aq,SK93,DEW17.3,26.Sep.17,cal,-238470,-292400,44,170,103.2,22.0247,16.6865,-9.1534,-3.4688,114.6669,31.5944,0.9628,-1
+NaCl,NaCl(0),NaCl,aq,SSWS97,DEW17.3,26.Sep.17,cal,-92910,-96120,28,8.51,24,6.1632,1.5849,3.5092,-2.8445,10.8029,-1.3014,-0.038,0
+NaCO3-,NaCO3(-),NaCO3-,aq,SBS13,DEW17.30,26.Sep.17,cal,-190562,NA,8,-1,27.8,7.6427,2.9935,2.3281,-2.9028,19.473,-3.2383,1.5079,-1
+NaHCO3,NaHCO3(0),NaHCO3,aq,HS19,DEW19.1,30.Jun.20,cal,-203100,-219552,32,62,39,9.4783,4.7412,0.8627,-2.975,49.8727,9.5948,0.8,0
+NaHSiO3,NaHSiO3(0),NaHSiO3,aq,SSWS97,DEW17.4,26.Sep.17,cal,-307140,-333044,19,2.34,18.7,5.1339,0.6048,4.3309,-2.804,7.188,-2.5579,-0.038,0
+NaOH,NaOH(0),NaOH,aq,HP97,DEW17.32,26.Sep.17,cal,-100900,NA,6.5,42,12,3.9469,-0.5253,5.2786,-2.7573,32.6238,5.5208,0.2,0
+Nd+3,Nd(+3),Nd+3,aq,SSWS97,DEW17.2,26.Sep.17,cal,-160600,-166500,-49.5,-43.2,-43.1,-8.8788,-1.6852,14.3204,-2.7093,1.6237,-11.8344,2.255,3
+NH3,NH3(0),NH3,aq,SHS89,DEW17.3,26.Sep.17,cal,-6383,-19440,25.77,18.38,24.43,6.241,1.6589,3.4471,-2.8476,16.4796,0.71,-0.05,0
+NH4+,NH4(+),NH4+,aq,SH88,DEW17.3,26.Sep.17,cal,-18990,-31850,26.57,16.02,18.13,5.1135,0.5854,4.3472,-2.8032,16.9412,0.2294,0.1502,1
+Ni+2,Ni(+2),Ni+2,aq,SH88,DEW17.1,26.Sep.17,cal,-10900,-12900,-30.8,-11.7,-29,-2.5121,-9.7907,10.7725,-2.3743,13.1906,-5.4179,1.5067,2
+NO2-,NO2(-),NO2-,aq,SH88,DEW17.1,26.Sep.17,cal,-7700,-25000,29.4,-23.3,25,5.111,7.0957,3.6437,-3.0723,3.4259,-7.7808,1.1847,-1
+NO3-,NO3(-),NO3-,aq,SH88,DEW17.1,26.Sep.17,cal,-26507,-49429,35.12,-16.08,29,5.5224,8.6374,3.1906,-3.1361,6.8564,-6.3098,1.0977,-1
+OH-,OH(-),OH-,aq,BL06,DEW17.33,26.Sep.17,cal,-37595,-54977,-5,-19.01,-9.1,2.1,-5,1,-2.7,12.12,-7.52,1.72,-1
+Pb+2,Pb(+2),Pb+2,aq,SH88,DEW17.1,26.Sep.17,cal,-5710,220,4.2,-12.7,-15.6,0.4392,-8.9495,8.6297,-2.409,8.6624,-5.6216,1.0788,2
+PbCl+,PbCl(+),PbCl+,aq,SSWS97,DEW17.4,26.Sep.17,cal,-39050,-38630,28,4.9,13.8,4.2619,-0.2253,5.0271,-2.7697,10.2183,-2.0365,0.1281,1
+PbCl2,PbCl2(0),PbCl2,aq,SSWS97,DEW17.4,26.Sep.17,cal,-71200,-77700,47,2,34.97,8.2937,3.6133,1.8084,-2.9284,6.9887,-2.6272,-0.038,0
+PbCl3-,PbCl3(-),PbCl3-,aq,SSWS97,DEW17.4,26.Sep.17,cal,-102150,-117700,59,-12,53.8,12.3217,7.4484,-1.4073,-3.0869,5.9111,-5.4789,0.7356,-1
+Pd+2,Pd(+2),Pd+2,aq,SH88,DEW17.1,26.Sep.17,cal,42200,42080,-22.6,-6.3,-20.8,-0.6141,-9.2497,9.3944,-2.3966,15.378,-4.3179,1.4006,2
+PO4-3,PO4(-3),PO4-3,aq,SH88,DEW17.1,26.Sep.17,cal,-243500,-305300,-53,-114.9,-30.6,-1.1971,-7.3196,9.5906,-2.4764,-9.475,-26.4397,5.6114,-3
+Pr+3,Pr(+3),Pr+3,aq,SH88,DEW17.1,26.Sep.17,cal,-162600,-168800,-50,-47.7,-42.1,-8.5275,-1.9429,14.1041,-2.6987,-1.1977,-12.751,2.235,3
+propane,PROPANE,C3H8,aq,SH90,DEW17.34,26.Sep.17,cal,-1963,-30490,33.37,110.6,67,14.2901,9.3224,-2.9787,-3.1644,66.3295,19.4945,-0.5053,0
+propanoate,PROPANOATE,C2H5COO-,aq,SH90,DEW17.35,26.Sep.17,cal,-86770,-122630,26.5,32.46,54.95,8.3786,19.3365,0.046,-3.5784,52.3,-4.2,1.2276,-1
+"propanoic acid",PROPANOIC-ACID,C3H6O2,aq,PS01,DEW17.01,26.Sep.17,cal,-93450,-122470,49.4,61.28,68.27,14.6,7.9,6.9,-4.3,63.3,-1.4,-0.09,0
+propanol,PROPANOL,C3H7OH,aq,PS01,DEW17.01,26.Sep.17,cal,-41910,-75320,40.6,82.85,70.88,14.6,9.1,12.2,-5.5,74.3,3.3,-0.2,0
+Ra+2,Ra(+2),Ra+2,aq,SH88,DEW17.1,26.Sep.17,cal,-134200,-126100,13,-14.4,-10.6,1.5462,-8.634,7.8259,-2.4221,6.2859,-5.9679,0.929,2
+ReO4-,ReO4(-),ReO4-,aq,SH88,DEW17.1,26.Sep.17,cal,-166000,-188200,48.1,-0.2,48.1,7.5456,16.2187,0.9628,-3.4495,14.3448,-3.0753,0.9004,-1
+S2-2,S2(-2),S2-2,aq,SH88,DEW17.1,26.Sep.17,cal,19000,7200,6.8,-65.1,20.2,10.1975,-6.1682,1.5446,-2.524,-3.3497,-16.2955,3.1083,-2
+S2O3-2,S2O3(-2),S2O3-2,aq,SH88,DEW17.1,26.Sep.17,cal,-124900,-155000,16,-57.3,28.5,12.1,-5.626,0.1633,-2.5464,-0.0579,-14.7065,2.9694,-2
+S2O4-2,S2O4(-2),S2O4-2,aq,SH88,DEW17.1,26.Sep.17,cal,-143500,-180100,22,-52.9,35.4,13.6953,-5.1713,-0.995,-2.5652,1.6709,-13.8104,2.8772,-2
+S2O5-2,S2O5(-2),S2O5-2,aq,SH88,DEW17.1,26.Sep.17,cal,-189000,-232000,25,-50.5,38.4,14.3872,-4.9741,-1.4974,-2.5734,2.6824,-13.3215,2.8343,-2
+S2O6-2,S2O6(-2),S2O6-2,aq,SH88,DEW17.1,26.Sep.17,cal,-231000,-280400,30,-46.5,43.3,15.5142,-4.6529,-2.3156,-2.5867,4.3302,-12.5066,2.7587,-2
+S2O8-2,S2O8(-2),S2O8-2,aq,SH88,DEW17.1,26.Sep.17,cal,-266500,-321400,58.4,-25,79,23.7958,-2.2924,-8.3286,-2.6842,12.9633,-8.1272,2.3281,-2
+S3-,S3(-),S3-,aq,PD15,DEW17.36,26.Sep.17,cal,13160,NA,23,95,77,17.242,12.133,-5.3353,-3.2806,76.583,16.3169,1.6,-1
+S3-2,S3(-2),S3-2,aq,SH88,DEW17.1,26.Sep.17,cal,17600,6200,15.8,-57.9,29.2,12.2705,-5.5774,0.0395,-2.5484,-0.3593,-14.8289,2.9749,-2
+S3O6-2,S3O6(-2),S3O6-2,aq,SH88,DEW17.1,26.Sep.17,cal,-229000,-279000,33,-44.1,46.4,16.2285,-4.4493,-2.8343,-2.5951,5.3168,-12.0177,2.7131,-2
+S4-2,S4(-2),S4-2,aq,SH88,DEW17.1,26.Sep.17,cal,16500,5500,24.7,-50.7,38.1,14.3183,-4.9937,-1.4473,-2.5726,2.6083,-13.3623,2.839,-2
+S4O6-2,S4O6(-2),S4O6-2,aq,SH88,DEW17.1,26.Sep.17,cal,-248700,-292600,61.5,-21.3,74.9,22.7873,-2.5799,-7.5963,-2.6723,14.6933,-7.3734,2.2805,-2
+S5-2,S5(-2),S5-2,aq,SH88,DEW17.1,26.Sep.17,cal,15700,5100,33.6,-43.6,47,16.3672,-4.4097,-2.935,-2.5967,5.5361,-11.9159,2.7051,-2
+S5O6-2,S5O6(-2),S5O6-2,aq,SH88,DEW17.1,26.Sep.17,cal,-229000,-281000,40,-38.5,53.4,17.8399,-3.99,-4.0042,-2.6141,7.6267,-10.877,2.6076,-2
+Sc+3,Sc(+3),Sc+3,aq,SH88,DEW17.1,26.Sep.17,cal,-140200,-146800,-61,-35.4,-41.9,-8.2115,-2.1746,13.9095,-2.6891,8.4547,-10.2456,2.5003,3
+SeO3-2,SeO3(-2),SeO3-2,aq,SH88,DEW17.1,26.Sep.17,cal,-88400,-121700,3,-68.1,16.4,9.3228,-6.4175,2.1797,-2.5137,-4.5783,-16.9066,3.1658,-2
+SeO4-2,SeO4(-2),SeO4-2,aq,SH88,DEW17.1,26.Sep.17,cal,-105500,-143200,12.9,-60.2,20.7,10.2644,-6.1491,1.496,-2.5248,-1.2987,-15.2973,3.0192,-2
+Si2O4,Si2O4(0),Si2O4,aq,SHA14,DEW17.37,26.Sep.17,cal,-400751,-427304,18,49,40,10.0724,2.6931,0.6715,-2.8903,35.8049,6.9467,0.1,0
+Si3O6,Si3O6,Si3O6,aq,HS19,DEW19.1,30.Jun.20,cal,-590200,-656130,13,119,67.7,15.1481,10.1393,-3.6636,-3.1982,85.1208,21.2057,1,0
+SiO2,SiO2(0),SiO2,aq,SHA14,DEW17.37,26.Sep.17,cal,-199557,-213937,5.3,27.7,18,4.8998,1.409,4.4066,-2.8372,25.7171,2.6079,0.36,0
+Sm+2,Sm(+2),Sm+2,aq,SH88,DEW17.1,26.Sep.17,cal,-123000,-120500,-6.2,3.7,-5.7,2.8947,-8.2497,6.8469,-2.438,19.6532,-2.2808,1.2285,2
+Sm+3,Sm(+3),Sm+3,aq,SH88,DEW17.1,26.Sep.17,cal,-159100,-165200,-50.7,-43.3,-42,-8.4354,-2.0104,14.0474,-2.6959,1.9384,-11.8547,2.2955,3
+Sn+2,Sn(+2),Sn+2,aq,SH88,DEW17.1,26.Sep.17,cal,-6630,-2100,-3.8,-11.2,-15.5,0.5855,-8.9078,8.5235,-2.4107,11.4503,-5.3161,1.286,2
+SO2,SO2(0),SO2,aq,SHS89,DEW17.38,26.Sep.17,cal,-71980,-77194,38.7,46.6,38.5,8.8794,4.171,1.3408,-2.9514,31.21,6.4579,-0.2461,0
+SO3-2,SO3(-2),SO3-2,aq,SH88,DEW17.1,26.Sep.17,cal,-116300,-151900,-7,-76.1,5.6,6.8322,-7.1274,3.988,-2.4844,-7.8369,-18.5362,3.321,-2
+Sr+2,Sr(+2),Sr+2,aq,SH88,DEW17.1,26.Sep.17,cal,-134760,-131670,-7.53,-10.05,-17.41,0.0404,-9.0632,8.9193,-2.4043,10.7452,-5.0818,1.1363,2
+SrCl+,SrCl(+),SrCl+,aq,SSWS97,DEW17.4,26.Sep.17,cal,-165800,-169790,11,11.25,11.1,3.8602,-0.6079,5.3478,-2.7539,16.2946,-0.743,0.3837,1
+Tb+3,Tb(+3),Tb+3,aq,SH88,DEW17.1,26.Sep.17,cal,-159500,-166900,-54,-40.5,-40.2,-7.7036,-2.5472,13.5968,-2.6737,4.2521,-11.2843,2.3685,3
+Tl+,Tl(+),Tl+,aq,SH88,DEW17.1,26.Sep.17,cal,-7740,1280,30,-4.2,18.2,4.0941,3.2853,4.7634,-2.9148,5.089,-3.8901,0.1502,1
+Tl+3,Tl(+3),Tl+3,aq,SH88,DEW17.1,26.Sep.17,cal,51300,47000,-46,-39.3,-39.3,-7.3904,-2.777,13.4039,-2.6642,4.7607,-11.04,2.3474,3
+Tm+3,Tm(+3),Tm+3,aq,SH88,DEW17.1,26.Sep.17,cal,-159900,-168500,-58.1,-34.3,-43,-8.679,-1.8318,14.1974,-2.7033,8.4825,-10.0214,2.4333,3
+toluene,TOLUENE,C6H5CH3,aq,PS01,DEW17.39,26.Sep.17,cal,30260,3280,44,109,97.5,20.3168,15.0604,-7.7899,-3.4016,67.3756,19.1687,-0.29,0
+U+4,U(+4),U+4,aq,SH88,DEW17.1,26.Sep.17,cal,-126650,-141300,-99.6,0.2,-53.3,-15.6514,11.3263,17.6189,-3.2472,40.2194,-2.9938,3.6835,4
+UO2+2,UO2(+2),UO2+2,aq,SH88,DEW17.1,26.Sep.17,cal,-227680,-243550,-23.5,8.95,5.73,5.7347,-7.4402,4.7848,-2.4714,24.4037,-1.2105,1.4099,2
+urea,UREA,CH4N2O,aq,PS01,DEW17.40,26.Sep.17,cal,-48720,-76100,42.3,20.99,44.02,10.1,5.37,0.333,-3,30.7,-4.42,0.079,0
+VO+2,VO(+2),VO+2,aq,SH88,DEW17.1,26.Sep.17,cal,-106700,-116300,-32,-12,-29.4,-2.5836,-9.8111,10.8244,-2.3734,13.3909,-5.4789,1.5475,2
+VO2+,VO2(+),VO2+,aq,SH88,DEW17.1,26.Sep.17,cal,-140300,-155300,-10.1,31.1,-33.5,-1.378,-17.2198,10.789,-2.0671,30.8449,3.3005,0.7003,1
[TRUNCATED]
To get the complete diff run:
svnlook diff /svnroot/chnosz -r 540
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