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G2_CIPSI_VTZ_PBE_valence.dat and G2_CIPSI_VTZ_PBE.dat are OK

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eginer 2019-03-13 17:36:13 +01:00
parent 49bf9b0e88
commit cc437f7420
2 changed files with 2 additions and 2 deletions
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2
Data/data_last/G2_CIPSI_VTZ_PBE.dat
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@ -26,7 +26,7 @@ H2O -76.3963221011
H2O2 -151.484138522 H2O2 -151.484138522
H2S -399.246014037 H2S -399.246014037
H3COH -115.657748852 H3COH -115.657748852
H3CSH -438.532746035 H3CSH -438.523643364
HCN -93.3694134549 HCN -93.3694134549
HCO -113.787205197 HCO -113.787205197
HCl -460.664043356 HCl -460.664043356

2
Data/data_last/G2_CIPSI_VTZ_PBE_valence.dat
View File

@ -26,7 +26,7 @@ H2O -76.3664100105
H2O2 -151.422924214 H2O2 -151.422924214
H2S -398.960499282 H2S -398.960499282
H3COH -115.600611071 H3COH -115.600611071
H3CSH -438.220255855 H3CSH -438.210883493
HCN -93.3113966598 HCN -93.3113966598
HCO -113.72808334 HCO -113.72808334
HCl -460.371314015 HCl -460.371314015