srDFT_G2/Data/data_last/G2_HF_VDZ_PBE_valence.dat
2019-03-21 17:42:05 +01:00

68 lines
1.3 KiB
Plaintext

Be -14.6547605577
BeH -15.2302732194
C -37.7760168303
C2H2 -77.1787294033
C2H4 -78.4307057106
C2H6 -79.6655535372
CH -38.4057902065
CH2_1A1 -39.0566227747
CH2_3B1 -39.0698803718
CH3 -39.7537805236
CH3Cl -499.545463886
CH4 -40.4318277757
CN -92.5643635285
CO -113.148957319
CO2 -188.314367671
CS -435.678673209
Cl -459.657206597
Cl2 -919.391343812
ClF -559.345955564
ClO -534.699788598
F -99.6098172323
F2 -199.271324995
H -0.4992784
H2CO -114.323740617
H2O -76.316974718
H2O2 -151.333899333
H2S -398.915265261
H3COH -115.533163204
H3CSH -438.144858592
HCN -93.2695486114
HCO -113.672560653
HCl -460.321305003
HF -100.322759692
HOCl -535.363533071
Li -7.4657067383
Li2 -14.9687761095
LiF -107.284561938
LiH -8.0520775296
N -54.5026175119
N2 -109.367957917
N2H4 -111.676596205
NH -55.129813137
NH2 -55.7825628944
NH3 -56.4611468243
NO -129.707110692
Na -162.106156563
Na2 -324.238109239
NaCl -621.911872836
O -74.9622299347
O2 -150.110590189
OH -75.6247999985
P -340.808359666
P2 -681.788167548
PH2 -342.041446488
PH3 -342.676304691
S -397.636789837
S2 -795.420472938
SO -472.770338689
SO2 -547.90433762
Si -288.925786061
Si2 -577.958508193
Si2H6 -581.667924045
SiH2_1A1 -290.15956634
SiH2_3B1 -290.126198953
SiH3 -290.772574401
SiH4 -291.422922782
SiO -364.167471788