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

69 lines
1.2 KiB
Plaintext

Be -0.0463624178
BeH -0.0459583145
C -0.1012125634
C2H2 -0.3664121353
C2H4 -0.4050631509
C2H6 -0.4471370567
CH -0.1442221808
CH2_1A1 -0.1828264551
CH2_3B1 -0.15732144
CH3 -0.2027395194
CH3Cl -0.4716979184
CH4 -0.241683631
CN -0.3812513391
CO -0.4187172124
CO2 -0.6976193195
CS -0.3770336664
Cl -0.2251621452
Cl2 -0.5016497246
ClF -0.5593261199
ClO -0.5048943939
F -0.2592750384
F2 -0.6256140522
H 0.0
H2CO -0.4683724578
H2O -0.3100760037
H2O2 -0.5882136717
H2S -0.2490094852
H3COH -0.5115319378
H3CSH -0.455358328
HCN -0.4016936382
HCO -0.4417768996
HCl -0.2673410341
HF -0.3255147502
HOCl -0.5454396811
Li 0.0
Li2 -0.0321429539
LiF -0.3302660125
LiH -0.03736611078
Mg -0.2724372668
N -0.1296945577
N2 -0.4313996037
N2H4 -0.5227443489
NH -0.1845616304
NH2 -0.2343312478
NH3 -0.2805419593
NO -0.4781209271
Na 0.0
Na2 -0.0275695123
NaCl -0.2655323045
O -0.1937528449
O2 -0.5351538551
OH -0.2541263249
P -0.113392924
P2 -0.3493066557
PH2 -0.1906192465
PH3 -0.2231358896
S -0.1693492368
S2 -0.4237414828
SO -0.4793983845
SO2 -0.7764870272
Si -0.0857442428
Si2 -0.220619858
Si2H6 -0.3498465718
SiH2_1A1 -0.1496502159
SiH2_3B1 -0.1251142263
SiH3 -0.1586167356
SiH4 -0.1897634143
SiO -0.3972851083