srDFT_G2/Data/data_last/G2_CIPSI_VTZ_PBE_valence.dat
2019-03-13 11:21:30 +01:00

68 lines
1.3 KiB
Plaintext

Be -14.6547092345
BeH -15.2346989398
C -37.7868299026
C2H2 -77.2176497334
C2H4 -78.4704727238
C2H6 -79.7092873901
CH -38.4204720943
CH2_1A1 -39.0747376879
CH2_3B1 -39.089457399
CH3 -39.7759876006
CH3Cl -499.615421254
CH4 -40.4554115428
CN -92.6013585185
CO -113.188098969
CO2 -188.372461341
CS -435.738113151
Cl -459.751039031
Cl2 -919.507708731
ClF -559.415875438
ClO -534.770927998
F -99.6503674817
F2 -199.363419847
H -0.5752934373
H2CO -114.397375612
H2O -76.3950753518
H2O2 -151.398794749
H2S -398.976698949
H3COH -115.635240148
H3CSH -438.253565758
HCN -93.27659274
HCO -113.68378145
HCl -460.384683789
HF -100.385144049
HOCl -535.430014551
Li -7.4798357105
Li2 -14.9953995535
LiF -107.343004533
LiH -8.0607110521
N -54.5386833221
N2 -109.424880411
N2H4 -111.744008161
NH -55.1918512053
NH2 -55.8448996168
NH3 -56.5085251198
NO -129.75331795
Na -161.91413223
Na2 -323.81342822
NaCl -621.724307525
O -75.0071198649
O2 -150.175983851
OH -75.6834771614
P -340.887462839
P2 -681.879178769
PH2 -342.080309945
PH3 -342.716114475
S -397.698952676
S2 -795.508610836
SO -472.879885951
SO2 -548.041182731
Si -288.957370904
Si2 -578.001941074
Si2H6 -581.707930866
SiH2_1A1 -290.182057496
SiH2_3B1 -290.180360327
SiH3 -290.827724167
SiH4 -291.484816223
SiO -364.242978603