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

69 lines
1.2 KiB
Plaintext

Be -0.0463980138
BeH -0.045697294
C -0.1004577175
C2H2 -0.363623127
C2H4 -0.4024395004
C2H6 -0.444475033
CH -0.1433558448
CH2_1A1 -0.1818492179
CH2_3B1 -0.155994331
CH3 -0.2015000182
CH3Cl -0.4634658061
CH4 -0.2404638009
CN -0.3782415436
CO -0.4148715635
CO2 -0.6896312197
CS -0.3722618019
Cl -0.2194243436
Cl2 -0.4884338952
ClF -0.5477520181
ClO -0.4940831983
F -0.2549107761
F2 -0.6159707456
H 0.0
H2CO -0.4639086754
H2O -0.3060488069
H2O2 -0.5805001722
H2S -0.2445058961
H3COH -0.5062482859
H3CSH -0.4493108075
HCN -0.3984433663
HCO -0.4372618724
HCl -0.2608023358
HF -0.3203534197
HOCl -0.5349511569
Li 0.0
Li2 -0.0320262864
LiF -0.3244504264
LiH -0.03707703372
Mg -0.2821471339
N -0.1274375607
N2 -0.4275443476
N2H4 -0.5172347469
NH -0.1823210446
NH2 -0.2318281102
NH3 -0.2777958301
NO -0.4726509951
Na 0.0
Na2 -0.027575212
NaCl -0.2570804577
O -0.1905638942
O2 -0.5276735214
OH -0.2504641755
P -0.1124513522
P2 -0.3452547983
PH2 -0.1881923009
PH3 -0.220280217
S -0.1663052833
S2 -0.4151127496
SO -0.4719218443
SO2 -0.7645367951
Si -0.0854464509
Si2 -0.2182742147
Si2H6 -0.3455141458
SiH2_1A1 -0.1476001442
SiH2_3B1 -0.1230669831
SiH3 -0.1567331358
SiH4 -0.1877124739
SiO -0.3927350598