srDFT_G2/Big_data/Large_core/vdz/data_ec+LDA_val_vdz
2019-04-11 17:37:32 +02:00

69 lines
1.2 KiB
Plaintext

Be -0.0473269
BeH -0.0458150194
C -0.0963076802
C2H2 -0.348065346
C2H4 -0.3868076517
C2H6 -0.4280938283
CH -0.1378268228
CH2_1A1 -0.1750837655
CH2_3B1 -0.1495307161
CH3 -0.1938446239
CH3Cl -0.4247138579
CH4 -0.2321362983
CN -0.3606412946
CO -0.3891525045
CO2 -0.6419103116
CS -0.3462699355
Cl -0.189603904
Cl2 -0.4262061228
ClF -0.4855154488
ClO -0.4394215751
F -0.2262214436
F2 -0.5550367388
H 0.0
H2CO -0.4358601331
H2O -0.2816307245
H2O2 -0.5335035584
H2S -0.2222772392
H3COH -0.4745356765
H3CSH -0.4189898336
HCN -0.3785893237
HCO -0.4101492627
HCl -0.2299361375
HF -0.2885372848
HOCl -0.4799746512
Li 0.0
Li2 -0.0326750023
LiF -0.2922674914
LiH -0.03621225535
Mg -0.2442613364
N -0.1179192466
N2 -0.403439218
N2H4 -0.4861908153
NH -0.1704114458
NH2 -0.2175288801
NH3 -0.2616145931
NO -0.4401026956
Na 0.0
Na2 -0.0278346277
NaCl -0.2242673897
O -0.1715230102
O2 -0.4860910268
OH -0.2284499658
P -0.1028760608
P2 -0.3218773032
PH2 -0.1758819655
PH3 -0.20746932
S -0.1464057898
S2 -0.370331831
SO -0.4297271237
SO2 -0.7025357386
Si -0.0817828342
Si2 -0.2065088121
Si2H6 -0.3329989741
SiH2_1A1 -0.1405788287
SiH2_3B1 -0.1170342108
SiH3 -0.1516936369
SiH4 -0.1824215125
SiO -0.3698016734