srDFT_G2/Data/data_last/G2_CIPSI_VTZ_LDA_valence.dat
2019-03-02 14:51:20 +01:00

68 lines
1.3 KiB
Plaintext

Be -14.6566482432
BeH -15.2363956242
C -37.7895155394
C2H2 -77.2184542682
C2H4 -78.4716054761
C2H6 -79.7103638251
CH -38.4227522267
CH2_1A1 -39.0769231809
CH2_3B1 -39.0906565537
CH3 -39.7771506971
CH3Cl -499.618877889
CH4 -40.4566802417
CN -92.6022834423
CO -113.198664481
CO2 -188.401973149
CS -435.733637662
Cl -459.706606404
Cl2 -919.502177008
ClF -559.455679589
ClO -534.800482426
F -99.6566147562
F2 -199.373122764
H -0.49980981
H2CO -114.379956288
H2O -76.3648827828
H2O2 -151.419703898
H2S -398.96423615
H3COH -115.599149085
H3CSH -438.213617608
HCN -93.311762825
HCO -113.72656703
HCl -460.375196094
HF -100.37884034
HOCl -535.463146217
Li -7.4712374899
Li2 -14.9814900748
LiF -107.345303019
LiH -8.0633183126
N -54.5279421554
N2 -109.415857472
N2H4 -111.741005996
NH -55.158654154
NH2 -55.8154463993
NH3 -56.4981550035
NO -129.76645508
Na -162.067384702
Na2 -324.162312308
NaCl -621.927716723
O -74.9986449429
O2 -150.185951032
OH -75.6669430577
P -340.833273156
P2 -681.849112467
PH2 -342.075143497
PH3 -342.713183037
S -397.676329379
S2 -795.515569606
SO -472.864933618
SO2 -548.0591924
Si -288.940787265
Si2 -577.996838158
Si2H6 -581.725684774
SiH2_1A1 -290.182962709
SiH2_3B1 -290.149325305
SiH3 -290.799237561
SiH4 -291.452508132
SiO -364.236812781