diff --git a/Data/data_last/G2_CIPSI_VTZ_PBE.dat b/Data/data_last/G2_CIPSI_VTZ_PBE.dat index f2cea55..6273d4d 100644 --- a/Data/data_last/G2_CIPSI_VTZ_PBE.dat +++ b/Data/data_last/G2_CIPSI_VTZ_PBE.dat @@ -26,7 +26,7 @@ H2O -76.3963221011 H2O2 -151.484138522 H2S -399.246014037 H3COH -115.657748852 -H3CSH -438.532746035 +H3CSH -438.523643364 HCN -93.3694134549 HCO -113.787205197 HCl -460.664043356 diff --git a/Data/data_last/G2_CIPSI_VTZ_PBE_valence.dat b/Data/data_last/G2_CIPSI_VTZ_PBE_valence.dat index b9fbbc2..a05798c 100644 --- a/Data/data_last/G2_CIPSI_VTZ_PBE_valence.dat +++ b/Data/data_last/G2_CIPSI_VTZ_PBE_valence.dat @@ -26,7 +26,7 @@ H2O -76.3664100105 H2O2 -151.422924214 H2S -398.960499282 H3COH -115.600611071 -H3CSH -438.220255855 +H3CSH -438.210883493 HCN -93.3113966598 HCO -113.72808334 HCl -460.371314015