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

69 lines
1.2 KiB
Plaintext

Be -0.0467165526
BeH -0.0463515517
C -0.1021812382
C2H2 -0.3662466857
C2H4 -0.405435601
C2H6 -0.4479280354
CH -0.1449409919
CH2_1A1 -0.1834477844
CH2_3B1 -0.1577837163
CH3 -0.203305766
CH3Cl -0.4676564811
CH4 -0.2423572501
CN -0.3805097612
CO -0.4160376024
CO2 -0.6911793264
CS -0.375694482
Cl -0.2222569752
Cl2 -0.4933822939
ClF -0.5492175828
ClO -0.4972176204
F -0.2544126692
F2 -0.6140204569
H 0.0
H2CO -0.4656591987
H2O -0.3068542219
H2O2 -0.5818136619
H2S -0.2473917868
H3COH -0.5085341613
H3CSH -0.4537373856
HCN -0.400702663
HCO -0.4388941396
HCl -0.2634737852
HF -0.3195114398
HOCl -0.538076479
Li 0.0
Li2 -0.0322605261
LiF -0.3242671188
LiH -0.03753865722
Mg -0.2302250891
N -0.1297828864
N2 -0.4293216817
N2H4 -0.5203104436
NH -0.1843356148
NH2 -0.2336389953
NH3 -0.2795395281
NO -0.4742236159
Na 0.0
Na2 -0.027753633
NaCl -0.260436161
O -0.1920306138
O2 -0.5292718267
OH -0.2514976544
P -0.1150053329
P2 -0.3494367376
PH2 -0.1907734608
PH3 -0.222925701
S -0.1693777035
S2 -0.4202799718
SO -0.4751694871
SO2 -0.7672957525
Si -0.087156693
Si2 -0.2215653757
Si2H6 -0.34968713
SiH2_1A1 -0.1492141216
SiH2_3B1 -0.1247056827
SiH3 -0.1587870825
SiH4 -0.1899250031
SiO -0.3950186485