srDFT_G2/Data/data_last/G2_CIPSI_VTZ_PBE_new_valence.dat
2019-03-21 18:02:32 +01:00

68 lines
1.3 KiB
Plaintext

Be -14.6563749688
BeH -15.2362106668
C -37.7872780496
C2H2 -77.2152936755
C2H4 -78.4680962651
C2H6 -79.7064789227
CH -38.4207306213
CH2_1A1 -39.0750045473
CH2_3B1 -39.0885275584
CH3 -39.7750795905
CH3Cl -499.612829076
CH4 -40.4545844577
CN -92.5991550272
CO -113.196786257
CO2 -188.399549895
CS -435.728556305
Cl -459.701884763
Cl2 -919.4935353
ClF -559.452095066
ClO -534.795149517
F -99.6567399836
F2 -199.374557324
H -0.49980981
H2CO -114.377643428
H2O -76.3638432216
H2O2 -151.417779381
H2S -398.960055722
H3COH -115.596379619
H3CSH -438.207819953
HCN -93.3088292446
HCO -113.724202847
HCl -460.370778866
HF -100.379540501
HOCl -535.457941712
Li -7.4698381216
Li2 -14.9785868156
LiF -107.344194702
LiH -8.0617230592
N -54.5248644749
N2 -109.413292944
N2H4 -111.737352158
NH -55.1560771819
NH2 -55.8132389927
NH3 -56.4961683915
NO -129.764079013
Na -162.111043788
Na2 -324.249731169
NaCl -621.9667008
O -74.9965361172
O2 -150.183426758
OH -75.6654828412
P -340.829885423
P2 -681.84316009
PH2 -342.071685409
PH3 -342.709658671
S -397.671891486
S2 -795.508065841
SO -472.86012026
SO2 -548.054714646
Si -288.938586244
Si2 -577.9922153
Si2H6 -581.720351355
SiH2_1A1 -290.180468017
SiH2_3B1 -290.146890808
SiH3 -290.796610012
SiH4 -291.449728423
SiO -364.233640665