srDFT_G2/Data/data_last/G2_HF_VTZ_PBE_valence.dat
2019-03-21 17:42:05 +01:00

68 lines
1.3 KiB
Plaintext

Be -14.6563385787
BeH -15.2362787372
C -37.7875071803
C2H2 -77.2151661965
C2H4 -78.4679921003
C2H6 -79.7064122432
CH -38.4209087511
CH2_1A1 -39.0751269084
CH2_3B1 -39.0886093066
CH3 -39.7751344087
CH3Cl -499.612966797
CH4 -40.4545178978
CN -92.5991756451
CO -113.196939376
CO2 -188.399837968
CS -435.728716073
Cl -459.702042082
Cl2 -919.493628892
ClF -559.452269703
ClO -534.795296371
F -99.6570772814
F2 -199.37477024
H -0.49980981
H2CO -114.377820153
H2O -76.3640032409
H2O2 -151.418039141
H2S -398.960017321
H3COH -115.596526177
H3CSH -438.207881302
HCN -93.3087266628
HCO -113.72444249
HCl -460.370801728
HF -100.379795125
HOCl -535.458110893
Li -7.469927089
Li2 -14.9787374974
LiF -107.344683046
LiH -8.0618338064
N -54.5250868154
N2 -109.413063979
N2H4 -111.737429395
NH -55.1563462738
NH2 -55.8133923333
NH3 -56.4961864691
NO -129.764110837
Na -162.111765108
Na2 -324.251061049
NaCl -621.967468192
O -74.9969127831
O2 -150.183596629
OH -75.6657791844
P -340.829813186
P2 -681.84316724
PH2 -342.071728617
PH3 -342.709597814
S -397.671998727
S2 -795.508161612
SO -472.860281076
SO2 -548.054826534
Si -288.938672912
Si2 -577.99195825
Si2H6 -581.720555829
SiH2_1A1 -290.180481412
SiH2_3B1 -290.146794442
SiH3 -290.796569189
SiH4 -291.449730617
SiO -364.234121694