[CHNOSZ-commits] r812 - in pkg/CHNOSZ: . R inst inst/extdata/OBIGT inst/tinytest vignettes
noreply at r-forge.r-project.org
noreply at r-forge.r-project.org
Wed Nov 15 14:18:20 CET 2023
Author: jedick
Date: 2023-11-15 14:18:19 +0100 (Wed, 15 Nov 2023)
New Revision: 812
Modified:
pkg/CHNOSZ/DESCRIPTION
pkg/CHNOSZ/R/subcrt.R
pkg/CHNOSZ/inst/NEWS.Rd
pkg/CHNOSZ/inst/extdata/OBIGT/AD.csv
pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_gas.csv
pkg/CHNOSZ/inst/extdata/OBIGT/organic_cr.csv
pkg/CHNOSZ/inst/extdata/OBIGT/organic_gas.csv
pkg/CHNOSZ/inst/extdata/OBIGT/organic_liq.csv
pkg/CHNOSZ/inst/tinytest/test-subcrt.R
pkg/CHNOSZ/vignettes/FAQ.Rmd
pkg/CHNOSZ/vignettes/custom_data.Rmd
Log:
Fix up OBIGT and FAQ for T limit of Cp equations
Modified: pkg/CHNOSZ/DESCRIPTION
===================================================================
--- pkg/CHNOSZ/DESCRIPTION 2023-11-15 07:38:37 UTC (rev 811)
+++ pkg/CHNOSZ/DESCRIPTION 2023-11-15 13:18:19 UTC (rev 812)
@@ -1,6 +1,6 @@
Date: 2023-11-15
Package: CHNOSZ
-Version: 2.0.0-31
+Version: 2.0.0-32
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/subcrt.R
===================================================================
--- pkg/CHNOSZ/R/subcrt.R 2023-11-15 07:38:37 UTC (rev 811)
+++ pkg/CHNOSZ/R/subcrt.R 2023-11-15 13:18:19 UTC (rev 812)
@@ -403,7 +403,6 @@
} else {
message(paste0("subcrt: G is set to NA for ", myname, "(", mystate, ") above its stability limit of ", Ttr, " K (use exceed.Ttr = TRUE to output G)"))
p.cgl[[ncgl[i]]]$G[T > Ttr] <- NA
- print(p.cgl)
}
} else {
message(paste0("subcrt: showing G for ", myname, "(", mystate, ") above its stability limit of ", Ttr, " K (use exceed.Ttr = FALSE to prevent this)"))
Modified: pkg/CHNOSZ/inst/NEWS.Rd
===================================================================
--- pkg/CHNOSZ/inst/NEWS.Rd 2023-11-15 07:38:37 UTC (rev 811)
+++ pkg/CHNOSZ/inst/NEWS.Rd 2023-11-15 13:18:19 UTC (rev 812)
@@ -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 2.0.0-31 (2023-11-15)}{
+\section{Changes in CHNOSZ version 2.0.0-32 (2023-11-15)}{
\itemize{
Modified: pkg/CHNOSZ/inst/extdata/OBIGT/AD.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/AD.csv 2023-11-15 07:38:37 UTC (rev 811)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/AD.csv 2023-11-15 13:18:19 UTC (rev 812)
@@ -20,6 +20,6 @@
B(OH)3,NA,B(OH)3,aq,AP14,NA,2019-02-22,AD,J,NA,NA,NA,NA,NA,-4.2561,4.0194,-1.057,NA,NA,NA,NA,NA
Si(OH)4,NA,Si(OH)4,aq,AP14,NA,2019-02-22,AD,J,NA,NA,NA,NA,NA,0.9285,-0.9409,-1.8933,NA,NA,NA,NA,NA
As(OH)3,NA,As(OH)3,aq,AP14,NA,2019-02-22,AD,J,NA,NA,NA,NA,NA,-9.903,7.6818,-1.23,NA,NA,NA,NA,NA
-B(OH)3,NA,B(OH)3,gas,AP14,NA,2019-02-22,CGL,cal,-222523.9,NA,66.589,NA,0,46.7734,-9.7E-05,59320,-522.4665,0,0,0,1000
-Si(OH)4,NA,Si(OH)4,gas,AP14,NA,2019-02-22,CGL,cal,-296285.9,NA,82.784,NA,0,22.9685,0.0376434,-444070,0,-2.7782E-05,7.923E-09,3,1000
-As(OH)3,NA,As(OH)3,gas,AP14,NA,2019-02-22,CGL,cal,-143112.8,NA,73.599,NA,0,22.6338,-0.0163623,-372130,0,-1.0194E-05,2.7414E-09,3,1000
+B(OH)3,NA,B(OH)3,gas,AP14,NA,2019-02-22,CGL,cal,-222523.9,NA,66.589,NA,0,46.7734,-9.7E-05,59320,-522.4665,0,0,0,-1000
+Si(OH)4,NA,Si(OH)4,gas,AP14,NA,2019-02-22,CGL,cal,-296285.9,NA,82.784,NA,0,22.9685,0.0376434,-444070,0,-2.7782E-05,7.923E-09,3,-1000
+As(OH)3,NA,As(OH)3,gas,AP14,NA,2019-02-22,CGL,cal,-143112.8,NA,73.599,NA,0,22.6338,-0.0163623,-372130,0,-1.0194E-05,2.7414E-09,3,-1000
Modified: pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_gas.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_gas.csv 2023-11-15 07:38:37 UTC (rev 811)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_gas.csv 2023-11-15 13:18:19 UTC (rev 812)
@@ -1,19 +1,19 @@
name,abbrv,formula,state,ref1,ref2,date,model,E_units,G,H,S,Cp,V,a1.a,a2.b,a3.c,a4.d,c1.e,c2.f,omega.lambda,z.T
-argon,Ar,Ar,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,37.008,NA,0,4.968,0,0,0,0,0,0,8000
-"carbon dioxide",CO2,CO2,gas,WEP+82,Kel60,1989-12-27,CGL,cal,-94254,-94051,51.085,NA,0,10.57,0.0021,-206000,0,0,0,0,2500
-hydrogen,H2,H2,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,31.234,NA,0,6.52,0.00078,12000,0,0,0,0,3000
-"hydrogen sulfide",H2S,H2S,gas,WEP+82,Kel60,1989-12-27,CGL,cal,-8021,-4931,49.185,NA,0,7.81,0.00296,-46000,0,0,0,0,2300
-helium,He,He,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,30.151,NA,0,4.968,0,0,0,0,0,0,8000
-krypton,Kr,Kr,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,39.217,NA,0,4.968,0,0,0,0,0,0,8000
-nitrogen,N2,N2,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,45.796,NA,0,6.83,0.0009,-12000,0,0,0,0,3000
-neon,Ne,Ne,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,34.973,NA,0,4.968,0,0,0,0,0,0,8000
-ammonia,NH3,NH3,gas,WEP+82,Kel60,1989-07-26,CGL,cal,-3932,-11021,46,NA,0,7.11,0.006,-37000,0,0,0,0,1800
-oxygen,O2,O2,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,49.029,NA,0,7.16,0.001,-40000,0,0,0,0,3000
-radon,Rn,Rn,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,42.12,NA,0,4.968,0,0,0,0,0,0,3000
-sulfur,S2,S2,gas,WEP+82,Kel60,1989-12-27,CGL,cal,18953,30681,54.54,NA,0,8.72,0.00016,-90000,0,0,0,0,3000
-"sulfur dioxide",SO2,SO2,gas,WEP+82,Kel60,1989-12-27,CGL,cal,-71748,-70944,59.33,NA,0,11.04,0.00188,-184000,0,0,0,0,2000
-xenon,Xe,Xe,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,40.555,NA,0,4.968,0,0,0,0,0,0,8000
-"nitric oxide",NA,NO,gas,WEP+82,AS01,2007-06-17,CGL,cal,20690,21570,50.373,7.12,0,6.2954,0.0018362,24880,0,0,0,0,1000
-"nitrous oxide",NA,N2O,gas,WEP+82,AS01,2007-06-17,CGL,cal,24903,19610,52.545,9.2,0,9.8334,0.0035123,-149160,0,0,0,0,1000
-"hydrogen chloride",NA,HCl,gas,RH95.1,NA,2019-02-20,CGL,cal,-22777.2,-22060.2,44.67,6.96,0,4.1539,0.0027844,-1815.7,35.3011,-4.904E-07,0,0,2500
-"hydrogen fluoride",NA,HF,gas,RH95.1,NA,2019-02-21,CGL,cal,-65822.2,-65320.3,41.534,6.965,0,1.636,0.0031095,-98180,95.7696,-4.567E-07,0,0,2500
+argon,Ar,Ar,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,37.008,NA,0,4.968,0,0,0,0,0,0,-8000
+"carbon dioxide",CO2,CO2,gas,WEP+82,Kel60,1989-12-27,CGL,cal,-94254,-94051,51.085,NA,0,10.57,0.0021,-206000,0,0,0,0,-2500
+hydrogen,H2,H2,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,31.234,NA,0,6.52,0.00078,12000,0,0,0,0,-3000
+"hydrogen sulfide",H2S,H2S,gas,WEP+82,Kel60,1989-12-27,CGL,cal,-8021,-4931,49.185,NA,0,7.81,0.00296,-46000,0,0,0,0,-2300
+helium,He,He,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,30.151,NA,0,4.968,0,0,0,0,0,0,-8000
+krypton,Kr,Kr,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,39.217,NA,0,4.968,0,0,0,0,0,0,-8000
+nitrogen,N2,N2,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,45.796,NA,0,6.83,0.0009,-12000,0,0,0,0,-3000
+neon,Ne,Ne,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,34.973,NA,0,4.968,0,0,0,0,0,0,-8000
+ammonia,NH3,NH3,gas,WEP+82,Kel60,1989-07-26,CGL,cal,-3932,-11021,46,NA,0,7.11,0.006,-37000,0,0,0,0,-1800
+oxygen,O2,O2,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,49.029,NA,0,7.16,0.001,-40000,0,0,0,0,-3000
+radon,Rn,Rn,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,42.12,NA,0,4.968,0,0,0,0,0,0,-3000
+sulfur,S2,S2,gas,WEP+82,Kel60,1989-12-27,CGL,cal,18953,30681,54.54,NA,0,8.72,0.00016,-90000,0,0,0,0,-3000
+"sulfur dioxide",SO2,SO2,gas,WEP+82,Kel60,1989-12-27,CGL,cal,-71748,-70944,59.33,NA,0,11.04,0.00188,-184000,0,0,0,0,-2000
+xenon,Xe,Xe,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,40.555,NA,0,4.968,0,0,0,0,0,0,-8000
+"nitric oxide",NA,NO,gas,WEP+82,AS01,2007-06-17,CGL,cal,20690,21570,50.373,7.12,0,6.2954,0.0018362,24880,0,0,0,0,-1000
+"nitrous oxide",NA,N2O,gas,WEP+82,AS01,2007-06-17,CGL,cal,24903,19610,52.545,9.2,0,9.8334,0.0035123,-149160,0,0,0,0,-1000
+"hydrogen chloride",NA,HCl,gas,RH95.1,NA,2019-02-20,CGL,cal,-22777.2,-22060.2,44.67,6.96,0,4.1539,0.0027844,-1815.7,35.3011,-4.904E-07,0,0,-2500
+"hydrogen fluoride",NA,HF,gas,RH95.1,NA,2019-02-21,CGL,cal,-65822.2,-65320.3,41.534,6.965,0,1.636,0.0031095,-98180,95.7696,-4.567E-07,0,0,-2500
Modified: pkg/CHNOSZ/inst/extdata/OBIGT/organic_cr.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/organic_cr.csv 2023-11-15 07:38:37 UTC (rev 811)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/organic_cr.csv 2023-11-15 13:18:19 UTC (rev 812)
@@ -40,21 +40,21 @@
octatriacontane,NA,C38H78,cr,HOKR98,NA,2006-08-30,CGL,cal,34652,-275549,229.8,220.32,576.8,-200.28,1.264,3888000,0,0,0,0,352.2
nonatriacontane,NA,C39H80,cr,HOKR98,NA,2006-08-30,CGL,cal,36027,-280259,242,227.23,603.6,-202.68,1.2922,3968000,0,0,0,0,353.5
tetracontane,NA,C40H82,cr,HOKR98,NA,2006-08-30,CGL,cal,36700,-289566,241.13,231.01,607,-213.16,1.3332,4149000,0,0,0,0,354.7
-hentetracontane,NA,C41H84,cr,HOKR98,NA,2006-08-30,CGL,cal,38102,-294168,253.6,237.91,634.4,-215.56,1.3614,4229000,0,0,0,0,1000
-dotetracontane,NA,C42H86,cr,HOKR98,NA,2006-08-30,CGL,cal,38744,-303583,252.47,241.69,637.2,-226.04,1.4024,4410000,0,0,0,0,1000
-tritetracontane,NA,C43H88,cr,HOKR98,NA,2006-08-30,CGL,cal,40177,-308077,265.2,248.6,665.3,-228.44,1.4306,4490000,0,0,0,0,1000
-tetratetracontane,NA,C44H90,cr,HOKR98,NA,2006-08-30,CGL,cal,40791,-317600,263.8,252.38,667.4,-238.92,1.4716,4671000,0,0,0,0,1000
-pentatetracontane,NA,C45H92,cr,HOKR98,NA,2006-08-30,CGL,cal,42253,-321986,276.81,259.28,696.1,-241.32,1.4998,4750000,0,0,0,0,1000
-hexatetracontane,NA,C46H94,cr,HOKR98,NA,2006-08-30,CGL,cal,42839,-331617,275.13,263.06,697.6,-251.8,1.5408,4931000,0,0,0,0,1000
-heptatetracontane,NA,C47H96,cr,HOKR98,NA,2006-08-30,CGL,cal,44324,-335895,288.41,269.97,726.9,-254.2,1.569,5011000,0,0,0,0,1000
-octatetracontane,NA,C48H98,cr,HOKR98,NA,2006-08-30,CGL,cal,44886,-345634,286.46,273.75,727.9,-264.68,1.61,5192000,0,0,0,0,1000
-nonatetracontane,NA,C49H100,cr,HOKR98,NA,2006-08-30,CGL,cal,46399,-349804,300.01,280.66,757.8,-267.08,1.6382,5272000,0,0,0,0,1000
-pentacontane,NA,C50H102,cr,HOKR98,NA,2006-08-30,CGL,cal,46933,-359651,297.79,284.44,758.1,-277.56,1.6792,5453000,0,0,0,0,1000
-hexacontane,NA,C60H122,cr,HOKR98,NA,2006-08-30,CGL,cal,57167,-429736,354.45,337.86,909.1,-341.96,2.0252,6757000,0,0,0,0,1000
-heptacontane,NA,C70H142,cr,HOKR98,NA,2006-08-30,CGL,cal,67400,-499821,411.11,391.29,1060.2,-406.36,2.3712,8061000,0,0,0,0,1000
-octacontane,NA,C80H162,cr,HOKR98,NA,2006-08-30,CGL,cal,77634,-569906,467.77,444.72,1211.3,-470.76,2.7172,9365000,0,0,0,0,1000
-nonacontane,NA,C90H182,cr,HOKR98,NA,2006-08-30,CGL,cal,87868,-639991,524.43,498.15,1362.3,-535.16,3.0632,10669000,0,0,0,0,1000
-hectane,NA,C100H202,cr,HOKR98,NA,2006-08-30,CGL,cal,98101,-710076,581.09,551.58,1513.4,-599.56,3.4092,11973000,0,0,0,0,1000
+hentetracontane,NA,C41H84,cr,HOKR98,NA,2006-08-30,CGL,cal,38102,-294168,253.6,237.91,634.4,-215.56,1.3614,4229000,0,0,0,0,-1000
+dotetracontane,NA,C42H86,cr,HOKR98,NA,2006-08-30,CGL,cal,38744,-303583,252.47,241.69,637.2,-226.04,1.4024,4410000,0,0,0,0,-1000
+tritetracontane,NA,C43H88,cr,HOKR98,NA,2006-08-30,CGL,cal,40177,-308077,265.2,248.6,665.3,-228.44,1.4306,4490000,0,0,0,0,-1000
+tetratetracontane,NA,C44H90,cr,HOKR98,NA,2006-08-30,CGL,cal,40791,-317600,263.8,252.38,667.4,-238.92,1.4716,4671000,0,0,0,0,-1000
+pentatetracontane,NA,C45H92,cr,HOKR98,NA,2006-08-30,CGL,cal,42253,-321986,276.81,259.28,696.1,-241.32,1.4998,4750000,0,0,0,0,-1000
+hexatetracontane,NA,C46H94,cr,HOKR98,NA,2006-08-30,CGL,cal,42839,-331617,275.13,263.06,697.6,-251.8,1.5408,4931000,0,0,0,0,-1000
+heptatetracontane,NA,C47H96,cr,HOKR98,NA,2006-08-30,CGL,cal,44324,-335895,288.41,269.97,726.9,-254.2,1.569,5011000,0,0,0,0,-1000
+octatetracontane,NA,C48H98,cr,HOKR98,NA,2006-08-30,CGL,cal,44886,-345634,286.46,273.75,727.9,-264.68,1.61,5192000,0,0,0,0,-1000
+nonatetracontane,NA,C49H100,cr,HOKR98,NA,2006-08-30,CGL,cal,46399,-349804,300.01,280.66,757.8,-267.08,1.6382,5272000,0,0,0,0,-1000
+pentacontane,NA,C50H102,cr,HOKR98,NA,2006-08-30,CGL,cal,46933,-359651,297.79,284.44,758.1,-277.56,1.6792,5453000,0,0,0,0,-1000
+hexacontane,NA,C60H122,cr,HOKR98,NA,2006-08-30,CGL,cal,57167,-429736,354.45,337.86,909.1,-341.96,2.0252,6757000,0,0,0,0,-1000
+heptacontane,NA,C70H142,cr,HOKR98,NA,2006-08-30,CGL,cal,67400,-499821,411.11,391.29,1060.2,-406.36,2.3712,8061000,0,0,0,0,-1000
+octacontane,NA,C80H162,cr,HOKR98,NA,2006-08-30,CGL,cal,77634,-569906,467.77,444.72,1211.3,-470.76,2.7172,9365000,0,0,0,0,-1000
+nonacontane,NA,C90H182,cr,HOKR98,NA,2006-08-30,CGL,cal,87868,-639991,524.43,498.15,1362.3,-535.16,3.0632,10669000,0,0,0,0,-1000
+hectane,NA,C100H202,cr,HOKR98,NA,2006-08-30,CGL,cal,98101,-710076,581.09,551.58,1513.4,-599.56,3.4092,11973000,0,0,0,0,-1000
glycine,NA,C2H5NO2,cr,HOKR98.1,LD12.1,2011-09-12,CGL,cal,-90296.4,-128393.9,24.74,23.72,46.63,3.56,0.0676,0,0,0,0,0,535
alanine,NA,C3H7NO2,cr,HOKR98.1,NA,2006-08-30,CGL,cal,-88440,-134500,30.88,29.21,63.64,5.772,0.07862,0,0,0,0,0,587
valine,NA,C5H11NO2,cr,HOKR98.1,NA,2006-08-30,CGL,cal,-85740,-147700,42.75,40.35,92.75,7.467,0.1103,0,0,0,0,0,588
@@ -75,64 +75,64 @@
lysine,NA,C6H14N2O2,cr,HOKR98.1,NA,2006-08-30,CGL,cal,-82590,-162210,54.68,50.44,123.2,3.354,0.15794,0,0,0,0,0,497
arginine,NA,C6H14N4O2,cr,HOKR98.1,NA,2006-08-30,CGL,cal,-57293,-149050,59.9,55.75,113,5.414,0.16884,0,0,0,0,0,511
histidine,NA,C6H9N3O2,cr,HOKR98.1,NA,2006-08-30,CGL,cal,-49173,-111500,57.46,52.98,118.4,4.356,0.1631,0,0,0,0,0,550
-lysine:HCl,NA,C6H14N2O2:HCl,cr,HOKR98,NA,2006-08-30,CGL,cal,NA,NA,63.21,57.07,157,9.349,0.16005,0,0,0,0,0,1000
-arginine:HCl,NA,C6H14N4O2:HCl,cr,HOKR98,NA,2006-08-30,CGL,cal,NA,NA,68.43,62.38,146.8,11.409,0.17095,0,0,0,0,0,1000
-histidine:HCl,NA,C6H9N3O2:HCl,cr,HOKR98,NA,2006-08-30,CGL,cal,NA,NA,65.99,59.61,152.2,10.351,0.16521,0,0,0,0,0,1000
+lysine:HCl,NA,C6H14N2O2:HCl,cr,HOKR98,NA,2006-08-30,CGL,cal,NA,NA,63.21,57.07,157,9.349,0.16005,0,0,0,0,0,-1000
+arginine:HCl,NA,C6H14N4O2:HCl,cr,HOKR98,NA,2006-08-30,CGL,cal,NA,NA,68.43,62.38,146.8,11.409,0.17095,0,0,0,0,0,-1000
+histidine:HCl,NA,C6H9N3O2:HCl,cr,HOKR98,NA,2006-08-30,CGL,cal,NA,NA,65.99,59.61,152.2,10.351,0.16521,0,0,0,0,0,-1000
carbazole,NA,C12H9N,cr,HOKR98,NA,2006-08-30,CGL,cal,NA,NA,50,43.39,127.84,0,0,0,0,0,0,0,519.3
-polypropylene,NA,C3H6,cr,RH98,NA,2006-08-31,CGL,cal,4045,-20189,16.54,16.2,44.5,-15.43,0.0917,381000,0,0,0,0,1000
-cyclopentane,NA,C5H10,cr,RH98,NA,2006-08-31,CGL,cal,8978,-25920,45.98,24.05,72.9,11.48,0.0386,94000,0,0,0,0,1000
-methylcyclopentane,NA,C6H12,cr,RH98,NA,2006-08-31,CGL,cal,12156,-33828,41.4,35.97,87.8,6.6,0.0985,0,0,0,0,0,1000
-"1,1-dimethylcyclopentane",NA,C7H14,cr,RH98,NA,2006-08-31,CGL,cal,8223,-41723,60.72,39.19,102.7,23.39,0.053,0,0,0,0,0,1000
-"cis-1,2-dimethylcyclopentane",NA,C7H14,cr,RH98,NA,2006-08-31,CGL,cal,9548,-40154,61.54,40.95,102.7,21.66,0.0647,0,0,0,0,0,1000
-"trans-1,2-dimethylcyclopentane",NA,C7H14,cr,RH98,NA,2006-08-31,CGL,cal,9631,-42933,51.94,44.23,102.7,7.17,0.1243,0,0,0,0,0,1000
-ethylcyclopentane,NA,C7H14,cr,RH98,NA,2006-08-31,CGL,cal,13303,-40686,47.16,42.23,102.7,7.05,0.118,0,0,0,0,0,1000
-n-propylcyclopentane,NA,C8H16,cr,RH98,NA,2006-08-31,CGL,cal,14447,-47544,52.92,48.15,117.7,7.6,0.136,0,0,0,0,0,1000
-n-butylcyclopentane,NA,C9H18,cr,RH98,NA,2006-08-31,CGL,cal,15598,-54402,58.67,53.52,132.6,8.2,0.152,0,0,0,0,0,1000
-n-pentylcyclopentane,NA,C10H20,cr,RH98,NA,2006-08-31,CGL,cal,16742,-61260,64.43,58.69,147.5,8.9,0.167,0,0,0,0,0,1000
-n-hexylcyclopentane,NA,C11H22,cr,RH98,NA,2006-08-31,CGL,cal,17889,-68118,70.19,63.52,162.5,9.7,0.1805,0,0,0,0,0,1000
-n-heptylcyclopentane,NA,C12H24,cr,RH98,NA,2006-08-31,CGL,cal,19037,-74976,75.94,68.49,177.4,10.65,0.194,0,0,0,0,0,1000
-n-octylcyclopentane,NA,C13H26,cr,RH98,NA,2006-08-31,CGL,cal,20184,-81834,81.7,73.27,192.3,11.7,0.2065,0,0,0,0,0,1000
-n-nonylcyclopentane,NA,C14H28,cr,RH98,NA,2006-08-31,CGL,cal,21328,-88692,87.46,78.09,207.3,12.8,0.219,0,0,0,0,0,1000
-n-decylcyclopentane,NA,C15H30,cr,RH98,NA,2006-08-31,CGL,cal,22479,-95550,93.21,82.62,222.2,13.9,0.2305,0,0,0,0,0,1000
-n-undecylcyclopentane,NA,C16H32,cr,RH98,NA,2006-08-31,CGL,cal,23622,-102409,98.97,87.45,237.2,15,0.243,0,0,0,0,0,1000
-n-dodecylcyclopentane,NA,C17H34,cr,RH98,NA,2006-08-31,CGL,cal,24769,-109267,104.73,93.32,252.1,16.1,0.259,0,0,0,0,0,1000
-cyclohexane,NA,C6H12,cr,RH98,NA,2006-08-31,CGL,cal,6489,-38022,46.34,34.02,87.8,-10.41,0.1342,393000,0,0,0,0,1000
-methylcyclohexane,NA,C7H14,cr,RH98,NA,2006-08-31,CGL,cal,8867,-46145,43.73,38.74,102.7,4.75,0.114,0,0,0,0,0,1000
-"1,1-dimethylcyclohexane",NA,C8H16,cr,RH98,NA,2006-08-31,CGL,cal,6583,-52889,61.37,47.72,117.7,15.67,0.1075,0,0,0,0,0,1000
-"cis-1,2-dimethylcyclohexane",NA,C8H16,cr,RH98,NA,2006-08-31,CGL,cal,7780,-51218,62.96,46.73,117.7,22.49,0.0813,0,0,0,0,0,1000
-"trans-1,2-dimethylcyclohexane",NA,C8H16,cr,RH98,NA,2006-08-31,CGL,cal,7916,-55480,48.21,44.58,117.7,5.25,0.1319,0,0,0,0,0,1000
-ethylcyclohexane,NA,C8H16,cr,RH98,NA,2006-08-31,CGL,cal,9988,-53059,49.38,44.4,117.7,4.9,0.1325,0,0,0,0,0,1000
-n-propylcyclohexane,NA,C9H18,cr,RH98,NA,2006-08-31,CGL,cal,11113,-59972,55.03,50.69,132.6,5.22,0.1525,0,0,0,0,0,1000
-n-butylcyclohexane,NA,C10H20,cr,RH98,NA,2006-08-31,CGL,cal,12237,-66886,60.67,57.28,147.5,5.7,0.173,0,0,0,0,0,1000
-n-pentylcyclohexane,NA,C11H22,cr,RH98,NA,2006-08-31,CGL,cal,13361,-73800,66.32,63.64,162.5,6.4,0.192,0,0,0,0,0,1000
-n-hexylcyclohexane,NA,C12H24,cr,RH98,NA,2006-08-31,CGL,cal,14483,-80713,71.97,69.76,177.4,7.15,0.21,0,0,0,0,0,1000
-n-heptylcyclohexane,NA,C13H26,cr,RH98,NA,2006-08-31,CGL,cal,15607,-87627,77.62,74.44,192.3,8.1,0.2225,0,0,0,0,0,1000
-n-octylcyclohexane,NA,C14H28,cr,RH98,NA,2006-08-31,CGL,cal,16733,-94540,83.26,77.77,207.3,9.2,0.23,0,0,0,0,0,1000
-n-nonylcyclohexane,NA,C15H30,cr,RH98,NA,2006-08-31,CGL,cal,17857,-101454,88.91,81.06,222.2,10.4,0.237,0,0,0,0,0,1000
-n-decylcyclohexane,NA,C16H32,cr,RH98,NA,2006-08-31,CGL,cal,18978,-108368,94.56,84,237.2,11.7,0.2425,0,0,0,0,0,1000
-n-undecylcyclohexane,NA,C17H34,cr,RH98,NA,2006-08-31,CGL,cal,20103,-115281,100.21,88.24,252.1,13.4,0.251,0,0,0,0,0,1000
-n-dodecylcyclohexane,NA,C18H36,cr,RH98,NA,2006-08-31,CGL,cal,21224,-122195,105.86,93.86,267,15.6,0.2625,0,0,0,0,0,1000
-cis-hexahydroindan,NA,C9H16,cr,RH98,NA,2006-08-31,CGL,cal,17960,-41944,61.29,47.343,122.5,16.6,0.1034,0,0,0,0,0,1000
-trans-hexahydroindan,NA,C9H16,cr,RH98,NA,2006-08-31,CGL,cal,18743,-45449,46.91,43.34,122.5,1.63,0.1399,0,0,0,0,0,1000
-cis-decalin,NA,C10H18,cr,RH98,NA,2006-08-31,CGL,cal,17475,-55858,48.86,47.32,137.4,-0.41,0.1601,0,0,0,0,0,1000
-trans-decalin,NA,C10H18,cr,RH98,NA,2006-08-31,CGL,cal,14708,-58941,47.8,49.61,137.4,-5.31,0.1842,0,0,0,0,0,1000
-"1,3,5-triphenylbenzene",NA,C24H18,cr,RH98,NA,2006-08-31,CGL,cal,119693,52243,87.8,85.51,NA,-41.29,0.3921,880000,0,0,0,0,1000
-"1,2-diphenylbenzene",NA,C18H14,cr,RH98,NA,2006-08-31,CGL,cal,NA,NA,NA,NA,198.5,NA,NA,NA,0,0,0,0,1000
-"2,7-dimethylnaphthalene",NA,C12H12,cr,RH98,NA,2006-08-31,CGL,cal,43193,-1300,54.63,48.8,135.9,-10.18,0.186,313000,0,0,0,0,1000
-triphenylene,NA,C18H12,cr,RH98,NA,2006-08-31,CGL,cal,81366,36820,60.87,62.04,175.6,8.55,0.1924,-344000,0,0,0,0,1000
-poly(oxyethylene),NA,C2H4O,cr,RH98,NA,2006-08-31,CGL,cal,-22141,-44216,15.69,13.18,34.8,3.55,0.0323,0,0,0,0,0,1000
-poly(oxytrimethylene),NA,C3H6O,cr,RH98,NA,2006-08-31,CGL,cal,-21141,-51245,21.36,18.96,49.5,4.17,0.0496,0,0,0,0,0,1000
-"diphenyl ester",NA,C12H10O,cr,RH98,NA,2006-08-31,CGL,cal,34437,-7674,55.91,51.74,NA,-12.51,0.2076,209000,0,0,0,0,1000
-"poly(oxy-1,4-phenylene)",NA,C6H4O,cr,RH98,NA,2006-08-31,CGL,cal,NA,NA,NA,NA,65.4,NA,NA,NA,0,0,0,0,1000
-polyglycolide,NA,CH2COO,cr,RH98,NA,2006-08-31,CGL,cal,-75487,-94572,19.01,16.07,36.3,3.37,0.0426,0,0,0,0,0,1000
-polypropiolactone,NA,C2H4COO,cr,RH98,NA,2006-08-31,CGL,cal,-74553,-101601,24.89,21.68,51.3,4,0.0593,0,0,0,0,0,1000
-polybutyrolactone,NA,C3H6COO,cr,RH98,NA,2006-08-31,CGL,cal,-73615,-108630,30.78,27.33,66.3,4.64,0.0761,0,0,0,0,0,1000
-polyvalerolactone,NA,C4H8COO,cr,RH98,NA,2006-08-31,CGL,cal,-72679,-115660,36.67,32.94,81.3,5.27,0.0928,0,0,0,0,0,1000
-polycaprolactone,NA,C5H10COO,cr,RH98,NA,2006-08-31,CGL,cal,-71744,-122689,42.56,38.56,96.2,5.91,0.1095,0,0,0,0,0,1000
-polyundecanolactone,NA,C10H20COO,cr,RH98,NA,2006-08-31,CGL,cal,-67060,-157835,72.01,66.66,171.2,9.09,0.1931,0,0,0,0,0,1000
-polytridecanolactone,NA,C12H24COO,cr,RH98,NA,2006-08-31,CGL,cal,-65188,-171893,83.78,77.89,201.1,10.36,0.2265,0,0,0,0,0,1000
-polypentadecanolactone,NA,C14H28COO,cr,RH98,NA,2006-08-31,CGL,cal,-63316,-185951,95.56,89.15,231.1,11.63,0.26,0,0,0,0,0,1000
-"poly(oxy-1,4-benzoyl)",NA,C6H4COO,cr,RH98,NA,2006-08-31,CGL,cal,-39746,-66857,30.17,29.98,84.1,8.94,0.0798,-245000,0,0,0,0,1000
+polypropylene,NA,C3H6,cr,RH98,NA,2006-08-31,CGL,cal,4045,-20189,16.54,16.2,44.5,-15.43,0.0917,381000,0,0,0,0,-1000
+cyclopentane,NA,C5H10,cr,RH98,NA,2006-08-31,CGL,cal,8978,-25920,45.98,24.05,72.9,11.48,0.0386,94000,0,0,0,0,-1000
+methylcyclopentane,NA,C6H12,cr,RH98,NA,2006-08-31,CGL,cal,12156,-33828,41.4,35.97,87.8,6.6,0.0985,0,0,0,0,0,-1000
+"1,1-dimethylcyclopentane",NA,C7H14,cr,RH98,NA,2006-08-31,CGL,cal,8223,-41723,60.72,39.19,102.7,23.39,0.053,0,0,0,0,0,-1000
+"cis-1,2-dimethylcyclopentane",NA,C7H14,cr,RH98,NA,2006-08-31,CGL,cal,9548,-40154,61.54,40.95,102.7,21.66,0.0647,0,0,0,0,0,-1000
+"trans-1,2-dimethylcyclopentane",NA,C7H14,cr,RH98,NA,2006-08-31,CGL,cal,9631,-42933,51.94,44.23,102.7,7.17,0.1243,0,0,0,0,0,-1000
+ethylcyclopentane,NA,C7H14,cr,RH98,NA,2006-08-31,CGL,cal,13303,-40686,47.16,42.23,102.7,7.05,0.118,0,0,0,0,0,-1000
+n-propylcyclopentane,NA,C8H16,cr,RH98,NA,2006-08-31,CGL,cal,14447,-47544,52.92,48.15,117.7,7.6,0.136,0,0,0,0,0,-1000
+n-butylcyclopentane,NA,C9H18,cr,RH98,NA,2006-08-31,CGL,cal,15598,-54402,58.67,53.52,132.6,8.2,0.152,0,0,0,0,0,-1000
+n-pentylcyclopentane,NA,C10H20,cr,RH98,NA,2006-08-31,CGL,cal,16742,-61260,64.43,58.69,147.5,8.9,0.167,0,0,0,0,0,-1000
+n-hexylcyclopentane,NA,C11H22,cr,RH98,NA,2006-08-31,CGL,cal,17889,-68118,70.19,63.52,162.5,9.7,0.1805,0,0,0,0,0,-1000
+n-heptylcyclopentane,NA,C12H24,cr,RH98,NA,2006-08-31,CGL,cal,19037,-74976,75.94,68.49,177.4,10.65,0.194,0,0,0,0,0,-1000
+n-octylcyclopentane,NA,C13H26,cr,RH98,NA,2006-08-31,CGL,cal,20184,-81834,81.7,73.27,192.3,11.7,0.2065,0,0,0,0,0,-1000
+n-nonylcyclopentane,NA,C14H28,cr,RH98,NA,2006-08-31,CGL,cal,21328,-88692,87.46,78.09,207.3,12.8,0.219,0,0,0,0,0,-1000
+n-decylcyclopentane,NA,C15H30,cr,RH98,NA,2006-08-31,CGL,cal,22479,-95550,93.21,82.62,222.2,13.9,0.2305,0,0,0,0,0,-1000
+n-undecylcyclopentane,NA,C16H32,cr,RH98,NA,2006-08-31,CGL,cal,23622,-102409,98.97,87.45,237.2,15,0.243,0,0,0,0,0,-1000
+n-dodecylcyclopentane,NA,C17H34,cr,RH98,NA,2006-08-31,CGL,cal,24769,-109267,104.73,93.32,252.1,16.1,0.259,0,0,0,0,0,-1000
+cyclohexane,NA,C6H12,cr,RH98,NA,2006-08-31,CGL,cal,6489,-38022,46.34,34.02,87.8,-10.41,0.1342,393000,0,0,0,0,-1000
+methylcyclohexane,NA,C7H14,cr,RH98,NA,2006-08-31,CGL,cal,8867,-46145,43.73,38.74,102.7,4.75,0.114,0,0,0,0,0,-1000
+"1,1-dimethylcyclohexane",NA,C8H16,cr,RH98,NA,2006-08-31,CGL,cal,6583,-52889,61.37,47.72,117.7,15.67,0.1075,0,0,0,0,0,-1000
+"cis-1,2-dimethylcyclohexane",NA,C8H16,cr,RH98,NA,2006-08-31,CGL,cal,7780,-51218,62.96,46.73,117.7,22.49,0.0813,0,0,0,0,0,-1000
+"trans-1,2-dimethylcyclohexane",NA,C8H16,cr,RH98,NA,2006-08-31,CGL,cal,7916,-55480,48.21,44.58,117.7,5.25,0.1319,0,0,0,0,0,-1000
+ethylcyclohexane,NA,C8H16,cr,RH98,NA,2006-08-31,CGL,cal,9988,-53059,49.38,44.4,117.7,4.9,0.1325,0,0,0,0,0,-1000
+n-propylcyclohexane,NA,C9H18,cr,RH98,NA,2006-08-31,CGL,cal,11113,-59972,55.03,50.69,132.6,5.22,0.1525,0,0,0,0,0,-1000
+n-butylcyclohexane,NA,C10H20,cr,RH98,NA,2006-08-31,CGL,cal,12237,-66886,60.67,57.28,147.5,5.7,0.173,0,0,0,0,0,-1000
+n-pentylcyclohexane,NA,C11H22,cr,RH98,NA,2006-08-31,CGL,cal,13361,-73800,66.32,63.64,162.5,6.4,0.192,0,0,0,0,0,-1000
+n-hexylcyclohexane,NA,C12H24,cr,RH98,NA,2006-08-31,CGL,cal,14483,-80713,71.97,69.76,177.4,7.15,0.21,0,0,0,0,0,-1000
+n-heptylcyclohexane,NA,C13H26,cr,RH98,NA,2006-08-31,CGL,cal,15607,-87627,77.62,74.44,192.3,8.1,0.2225,0,0,0,0,0,-1000
+n-octylcyclohexane,NA,C14H28,cr,RH98,NA,2006-08-31,CGL,cal,16733,-94540,83.26,77.77,207.3,9.2,0.23,0,0,0,0,0,-1000
+n-nonylcyclohexane,NA,C15H30,cr,RH98,NA,2006-08-31,CGL,cal,17857,-101454,88.91,81.06,222.2,10.4,0.237,0,0,0,0,0,-1000
+n-decylcyclohexane,NA,C16H32,cr,RH98,NA,2006-08-31,CGL,cal,18978,-108368,94.56,84,237.2,11.7,0.2425,0,0,0,0,0,-1000
+n-undecylcyclohexane,NA,C17H34,cr,RH98,NA,2006-08-31,CGL,cal,20103,-115281,100.21,88.24,252.1,13.4,0.251,0,0,0,0,0,-1000
+n-dodecylcyclohexane,NA,C18H36,cr,RH98,NA,2006-08-31,CGL,cal,21224,-122195,105.86,93.86,267,15.6,0.2625,0,0,0,0,0,-1000
+cis-hexahydroindan,NA,C9H16,cr,RH98,NA,2006-08-31,CGL,cal,17960,-41944,61.29,47.343,122.5,16.6,0.1034,0,0,0,0,0,-1000
+trans-hexahydroindan,NA,C9H16,cr,RH98,NA,2006-08-31,CGL,cal,18743,-45449,46.91,43.34,122.5,1.63,0.1399,0,0,0,0,0,-1000
+cis-decalin,NA,C10H18,cr,RH98,NA,2006-08-31,CGL,cal,17475,-55858,48.86,47.32,137.4,-0.41,0.1601,0,0,0,0,0,-1000
+trans-decalin,NA,C10H18,cr,RH98,NA,2006-08-31,CGL,cal,14708,-58941,47.8,49.61,137.4,-5.31,0.1842,0,0,0,0,0,-1000
+"1,3,5-triphenylbenzene",NA,C24H18,cr,RH98,NA,2006-08-31,CGL,cal,119693,52243,87.8,85.51,NA,-41.29,0.3921,880000,0,0,0,0,-1000
+"1,2-diphenylbenzene",NA,C18H14,cr,RH98,NA,2006-08-31,CGL,cal,NA,NA,NA,NA,198.5,NA,NA,NA,0,0,0,0,-1000
+"2,7-dimethylnaphthalene",NA,C12H12,cr,RH98,NA,2006-08-31,CGL,cal,43193,-1300,54.63,48.8,135.9,-10.18,0.186,313000,0,0,0,0,-1000
+triphenylene,NA,C18H12,cr,RH98,NA,2006-08-31,CGL,cal,81366,36820,60.87,62.04,175.6,8.55,0.1924,-344000,0,0,0,0,-1000
+poly(oxyethylene),NA,C2H4O,cr,RH98,NA,2006-08-31,CGL,cal,-22141,-44216,15.69,13.18,34.8,3.55,0.0323,0,0,0,0,0,-1000
+poly(oxytrimethylene),NA,C3H6O,cr,RH98,NA,2006-08-31,CGL,cal,-21141,-51245,21.36,18.96,49.5,4.17,0.0496,0,0,0,0,0,-1000
+"diphenyl ester",NA,C12H10O,cr,RH98,NA,2006-08-31,CGL,cal,34437,-7674,55.91,51.74,NA,-12.51,0.2076,209000,0,0,0,0,-1000
+"poly(oxy-1,4-phenylene)",NA,C6H4O,cr,RH98,NA,2006-08-31,CGL,cal,NA,NA,NA,NA,65.4,NA,NA,NA,0,0,0,0,-1000
+polyglycolide,NA,CH2COO,cr,RH98,NA,2006-08-31,CGL,cal,-75487,-94572,19.01,16.07,36.3,3.37,0.0426,0,0,0,0,0,-1000
+polypropiolactone,NA,C2H4COO,cr,RH98,NA,2006-08-31,CGL,cal,-74553,-101601,24.89,21.68,51.3,4,0.0593,0,0,0,0,0,-1000
+polybutyrolactone,NA,C3H6COO,cr,RH98,NA,2006-08-31,CGL,cal,-73615,-108630,30.78,27.33,66.3,4.64,0.0761,0,0,0,0,0,-1000
+polyvalerolactone,NA,C4H8COO,cr,RH98,NA,2006-08-31,CGL,cal,-72679,-115660,36.67,32.94,81.3,5.27,0.0928,0,0,0,0,0,-1000
+polycaprolactone,NA,C5H10COO,cr,RH98,NA,2006-08-31,CGL,cal,-71744,-122689,42.56,38.56,96.2,5.91,0.1095,0,0,0,0,0,-1000
+polyundecanolactone,NA,C10H20COO,cr,RH98,NA,2006-08-31,CGL,cal,-67060,-157835,72.01,66.66,171.2,9.09,0.1931,0,0,0,0,0,-1000
+polytridecanolactone,NA,C12H24COO,cr,RH98,NA,2006-08-31,CGL,cal,-65188,-171893,83.78,77.89,201.1,10.36,0.2265,0,0,0,0,0,-1000
+polypentadecanolactone,NA,C14H28COO,cr,RH98,NA,2006-08-31,CGL,cal,-63316,-185951,95.56,89.15,231.1,11.63,0.26,0,0,0,0,0,-1000
+"poly(oxy-1,4-benzoyl)",NA,C6H4COO,cr,RH98,NA,2006-08-31,CGL,cal,-39746,-66857,30.17,29.98,84.1,8.94,0.0798,-245000,0,0,0,0,-1000
[-CH3(odd)],NA,CH3,cr,HOKR98,NA,2011-05-29,CGL,cal,-1173,-11471,13.68,14.76,16.6,17.8,0.006,-429000,0,0,0,0,NA
[-CH3(even)],NA,CH3,cr,HOKR98,NA,2011-05-29,CGL,cal,-1093,-11621,12.91,13.99,16.5,15.78,0.0092,-403000,0,0,0,0,NA
[-CH2-(odd)],NA,CH2,cr,HOKR98,NA,2011-05-29,CGL,cal,1038,-6955,5.8,5.34,15.4,-6.44,0.0346,130000,0,0,0,0,NA
@@ -394,19 +394,19 @@
"a,w-dicarboxyoctatriacontane",NA,C40H76O4,cr,RH98,NA,2012-04-24,CGL,cal,-117282,-442188,250.06,234.43,612.6,29.78,0.6864,0,0,0,0,0,NA
"a,w-dicarboxynonatriacontane",NA,C41H78O4,cr,RH98,NA,2012-04-24,CGL,cal,-116344,-449217,255.95,240.05,627.6,30.42,0.7031,0,0,0,0,0,NA
"a,w-dicarboxytetracontane",NA,C42H80O4,cr,RH98,NA,2012-04-24,CGL,cal,-115410,-456246,261.84,245.67,642.6,31.06,0.7198,0,0,0,0,0,NA
-benzenethiol,NA,C6H6S,cr,Ric01,NA,2006-09-01,CGL,cal,32541,12311,41.74,36.6,84.5,-1.98,0.1257,98000,0,0,0,0,1000
-"diphenyl sulfide",NA,C12H10S,cr,Ric01,NA,2006-09-01,CGL,cal,69924,33639,58.59,54.27,146.5,-5.24,0.196,95000,0,0,0,0,1000
-phenyl-1-thiaethane,NA,C7H8S,cr,Ric01,NA,2006-09-01,CGL,cal,35347,6353,44.95,40.5,9.5,-1.99,0.1392,88000,0,0,0,0,1000
-"poly(thio-1,4-phenylene)",NA,C6H4S,cr,Ric01,NA,2006-09-01,CGL,cal,38912,23733,27.45,25.9,83.5,-3.02,0.0934,95000,0,0,0,0,1000
-thiophene,NA,C4H4S,cr,Ric01,NA,2006-09-01,CGL,cal,29081,17252,35.94,23.11,59.7,11.78,0.038,0,0,0,0,0,1000
-benzo[b]thiophene,NA,C8H6S,cr,Ric01,NA,2006-09-01,CGL,cal,45264,24392,42.33,38.65,96.8,-4.13,0.1435,0,0,0,0,0,1000
-"dibenzo[b,d]thiophene",NA,C12H8S,cr,Ric01,NA,2006-09-01,CGL,cal,58605,28716,48.81,47.42,133.9,-0.13,0.1595,0,0,0,0,0,1000
-thianthrene,NA,C12H8S2,cr,Ric01,NA,2006-09-01,CGL,cal,73776,43502,55.18,52.66,150.2,12.07,0.1454,-245000,0,0,0,0,1000
-"kerogen C415",C415,C415H698O22,cr,HRMNS09,NA,2006-10-06,CGL,cal,80405,-2865436,2128.66,2079.97,5654.1,-2007.7,12.1787,40588000,0,0,0,0,1000
-"kerogen C406",C406,C406H528O19,cr,HRMNS09,NA,2006-10-06,CGL,cal,402917,-1829146,1781.98,1768.93,5086.4,-944.01,8.3444,20006000,0,0,0,0,1000
-"kerogen C515",C515,C515H596O72,cr,HRMNS09,NA,2006-10-06,CGL,cal,-1248076,-4123990,2133.34,2211.5,6989.3,-3577.45,16.6957,72104000,0,0,0,0,1000
-"kerogen C292",C292,C292H288O12,cr,HRMNS09,NA,2006-10-06,CGL,cal,528693,-684086,1124.69,1096.89,3398.2,-107.37,3.9306,2876000,0,0,0,0,1000
-"kerogen C128",C128,C128H68O7,cr,HRMNS09,NA,2006-10-06,CGL,cal,358000,52282,383.77,390.6,1320.7,-83.82,1.5399,1360000,0,0,0,0,1000
+benzenethiol,NA,C6H6S,cr,Ric01,NA,2006-09-01,CGL,cal,32541,12311,41.74,36.6,84.5,-1.98,0.1257,98000,0,0,0,0,-1000
+"diphenyl sulfide",NA,C12H10S,cr,Ric01,NA,2006-09-01,CGL,cal,69924,33639,58.59,54.27,146.5,-5.24,0.196,95000,0,0,0,0,-1000
+phenyl-1-thiaethane,NA,C7H8S,cr,Ric01,NA,2006-09-01,CGL,cal,35347,6353,44.95,40.5,9.5,-1.99,0.1392,88000,0,0,0,0,-1000
+"poly(thio-1,4-phenylene)",NA,C6H4S,cr,Ric01,NA,2006-09-01,CGL,cal,38912,23733,27.45,25.9,83.5,-3.02,0.0934,95000,0,0,0,0,-1000
+thiophene,NA,C4H4S,cr,Ric01,NA,2006-09-01,CGL,cal,29081,17252,35.94,23.11,59.7,11.78,0.038,0,0,0,0,0,-1000
+benzo[b]thiophene,NA,C8H6S,cr,Ric01,NA,2006-09-01,CGL,cal,45264,24392,42.33,38.65,96.8,-4.13,0.1435,0,0,0,0,0,-1000
+"dibenzo[b,d]thiophene",NA,C12H8S,cr,Ric01,NA,2006-09-01,CGL,cal,58605,28716,48.81,47.42,133.9,-0.13,0.1595,0,0,0,0,0,-1000
+thianthrene,NA,C12H8S2,cr,Ric01,NA,2006-09-01,CGL,cal,73776,43502,55.18,52.66,150.2,12.07,0.1454,-245000,0,0,0,0,-1000
+"kerogen C415",C415,C415H698O22,cr,HRMNS09,NA,2006-10-06,CGL,cal,80405,-2865436,2128.66,2079.97,5654.1,-2007.7,12.1787,40588000,0,0,0,0,-1000
+"kerogen C406",C406,C406H528O19,cr,HRMNS09,NA,2006-10-06,CGL,cal,402917,-1829146,1781.98,1768.93,5086.4,-944.01,8.3444,20006000,0,0,0,0,-1000
+"kerogen C515",C515,C515H596O72,cr,HRMNS09,NA,2006-10-06,CGL,cal,-1248076,-4123990,2133.34,2211.5,6989.3,-3577.45,16.6957,72104000,0,0,0,0,-1000
+"kerogen C292",C292,C292H288O12,cr,HRMNS09,NA,2006-10-06,CGL,cal,528693,-684086,1124.69,1096.89,3398.2,-107.37,3.9306,2876000,0,0,0,0,-1000
+"kerogen C128",C128,C128H68O7,cr,HRMNS09,NA,2006-10-06,CGL,cal,358000,52282,383.77,390.6,1320.7,-83.82,1.5399,1360000,0,0,0,0,-1000
iodobenzene,NA,C6H5I,cr,RG11,NA,2012-01-07,CGL,cal,41838.91,24998.088,43.714,33.396,90,3.353,0.100765,0,0,0,0,0,241.83
"1,2-diiodobenzene",NA,C6H4I2,cr,RG11,NA,2012-01-07,CGL,cal,53776.052,41324.092,56.692,38.435,119.3,8.927,0.098972,0,0,0,0,0,296.6
"1,3-diiodobenzene",NA,C6H4I2,cr,RG11,NA,2012-01-07,CGL,cal,50981.358,38408.222,56.286,38.435,117,8.927,0.098972,0,0,0,0,0,307.4
@@ -420,34 +420,34 @@
"2-iodobenzoic acid",NA,C7H5IO2,cr,RG11,NA,2012-01-07,CGL,cal,-41260.994,-70602.294,52.187,40.17,110.2,-1.828,0.133724,189200,0,0,0,0,435.02
"3-iodobenzoic acid",NA,C7H5IO2,cr,RG11,NA,2012-01-07,CGL,cal,-46041.109,-75382.409,52.187,40.17,114.8,-1.828,0.133724,189200,0,0,0,0,460.3
"4-iodobenzoic acid",NA,C7H5IO2,cr,RG11,NA,2012-01-07,CGL,cal,-45921.606,-75262.906,52.187,40.17,115.5,-1.828,0.133724,189200,0,0,0,0,543.7
-adenine,adenine,C5H5N5,cr,LH06a,NA,2003-02-03,CGL,cal,71860,23160,36.09,34.19,91.1,0.375,0.1134,0,0,0,0,0,1000
-guanine,guanine,C5H5N5O,cr,LH06a,NA,2003-02-03,CGL,cal,11402,-43953,38.29,37.7,100.3,2.49,0.1181,0,0,0,0,0,1000
-cytosine,cytosine,C4H5N3O,cr,LH06a,NA,2003-02-03,CGL,cal,-10021,-52890,33,31.97,74.73,15.28,0.06597,-265000,0,0,0,0,1000
-thymine,thymine,C5H6N2O2,cr,LH06a,NA,2003-02-03,CGL,cal,-63392,-110612,37.05,34.95,86.68,16.2,0.07537,-331000,0,0,0,0,1000
-uracil,uracil,C4H4N2O2,cr,LH06a,NA,2003-02-03,CGL,cal,-61734,-101400,29.74,30.31,70.5,4.175,0.09267,-132000,0,0,0,0,1000
-ribose,ribose,C5H10O5,cr,LH06a,NA,2003-02-03,CGL,cal,-177660,-250294,41.99,44.7,94.42,-7.398,0.1688,157700,0,0,0,0,1000
-deoxyribose,deoxyribose,C5H10O4,cr,LH06a,NA,2006-08-14,CGL,cal,-142153,-207770,41.01,32.52,84.36,128.8,-0.2154,-2849000,0,0,0,0,1000
-adenosine,adenosine,C10H13N5O4,cr,LH06a,NA,2006-08-14,CGL,cal,-48850,-156200,69.22,69.38,173.53,-3.33,0.2396,111100,0,0,0,0,1000
-cytidine,cytidine,C9H13N3O5,cr,LH06a,NA,2006-08-14,CGL,cal,-130731,-232250,66.12,67.15,157.16,11.58,0.1922,-153900,0,0,0,0,1000
-guanosine,guanosine,C10H13N5O5,cr,LH06a,NA,2006-08-14,CGL,cal,-109308,-223313,71.41,72.87,182.73,-1.215,0.2443,111100,0,0,0,0,1000
-thymidine,thymidine,C10H14N2O6,cr,LH06a,NA,2006-08-14,CGL,cal,-184102,-289972,70.14,70.13,169.11,12.5,0.2016,-219900,0,0,0,0,1000
-uridine,uridine,C9H12N2O6,cr,LH06a,NA,2006-08-14,CGL,cal,-182444,-280760,62.87,65.5,152.93,0.4697,0.2189,-20900,0,0,0,0,1000
-deoxyadenosine,deoxyadenosine,C10H13N5O3,cr,LH06a,NA,2006-08-14,CGL,cal,-13343,-113676,78.24,57.21,163.47,132.9,-0.1446,-2896000,0,0,0,0,1000
-deoxycytidine,deoxycytidine,C9H13N3O4,cr,LH06a,NA,2006-08-14,CGL,cal,-95224,-189726,65.14,55,147.1,147.8,-0.192,-3161000,0,0,0,0,1000
[TRUNCATED]
To get the complete diff run:
svnlook diff /svnroot/chnosz -r 812
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