srDFT_G2/Data/data_last/G2_CIPSI_VTZ_PBE_valence.dat
2019-03-17 00:15:52 +01:00

68 lines
1.3 KiB
Plaintext

Be -14.6547092345
BeH -15.2346989398
C -37.7857022952
C2H2 -77.2112490328
C2H4 -78.4642283602
C2H6 -79.7029640654
CH -38.41863323
CH2_1A1 -39.0725615543
CH2_3B1 -39.0868334388
CH3 -39.7729438705
CH3Cl -499.607652002
CH4 -40.4521804701
CN -92.5943243902
CO -113.191455847
CO2 -188.392279476
CS -435.723075087
Cl -459.69765564
Cl2 -919.485633344
ClF -559.444168639
ClO -534.788163839
F -99.653096277
F2 -199.366663409
H -0.49980981
H2CO -114.372353627
H2O -76.3601309753
H2O2 -151.411327572
H2S -398.956455898
H3COH -115.5914124
H3CSH -438.203917776
HCN -93.3040532657
HCO -113.719158505
HCl -460.366398843
HF -100.375863657
HOCl -535.451443192
Li -7.4685922849
Li2 -14.9758939758
LiF -107.338939963
LiH -8.0602176739
N -54.5231662807
N2 -109.407823187
N2H4 -111.732470415
NH -55.1537826255
NH2 -55.8104923819
NH3 -56.4931228267
NO -129.75826964
Na -162.094728797
Na2 -324.216964316
NaCl -621.946224694
O -74.9937650646
O2 -150.177546452
OH -75.6621433345
P -340.827844531
P2 -681.837877441
PH2 -342.069194177
PH3 -342.706988075
S -397.668655116
S2 -795.501769677
SO -472.854080194
SO2 -548.047029878
Si -288.937074358
Si2 -577.989065785
Si2H6 -581.717846168
SiH2_1A1 -290.17846286
SiH2_3B1 -290.145628665
SiH3 -290.795013719
SiH4 -291.447837181
SiO -364.228695976