srDFT_G2/Data/data_last/G2_CIPSI_VTZ_PBE.dat

68 lines
1.3 KiB
Plaintext

Be -14.6547092345
BeH -15.2346989398
C -37.8198524069
C2H2 -77.2729785173
C2H4 -78.5253802205
C2H6 -79.7632027515
CH -38.4512837768
CH2_1A1 -39.1041631916
CH2_3B1 -39.1182772683
CH3 -39.8035185851
CH3Cl -499.935554073
CH4 -40.4821351121
CN -92.661409947
CO -113.260524653
CO2 -188.496123229
CS -436.046256029
Cl -459.996260259
Cl2 -920.081454225
ClF -559.780587803
ClO -535.122954253
F -99.6918754132
F2 -199.443646858
H -0.49980981
H2CO -114.439426518
H2O -76.3963221011
H2O2 -151.484138522
H2S -399.246014037
H3COH -115.657748852
H3CSH -438.523643364
HCN -93.3694134549
HCO -113.787205197
HCl -460.664043356
HF -100.414013246
HOCl -535.785659067
Li -7.4685922849
Li2 -14.9758939758
LiF -107.377182839
LiH -8.0602176739
N -54.5592497446
N2 -109.476542892
N2H4 -111.799897495
NH -55.1888598531
NH2 -55.8447204911
NH3 -56.5264961537
NO -129.829501365
Na -162.123439013
Na2 -324.274646989
NaCl -622.272422874
O -75.0313868936
O2 -150.251219976
OH -75.6989565762
P -341.109565061
P2 -682.398545233
PH2 -342.348773118
PH3 -342.98544348
S -397.960307349
S2 -796.082642553
SO -473.181406996
SO2 -548.409279177
Si -289.205546455
Si2 -578.524142778
Si2H6 -582.246872547
SiH2_1A1 -290.445299677
SiH2_3B1 -290.412498421
SiH3 -291.060833712
SiH4 -291.712386829
SiO -364.533348073