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

69 lines
1.2 KiB
Plaintext

Be -0.0463695327
BeH -0.0443510928
C -0.0933472681
C2H2 -0.3499445903
C2H4 -0.3882480331
C2H6 -0.4288933089
CH -0.1364253512
CH2_1A1 -0.1747502509
CH2_3B1 -0.147890034
CH3 -0.1933846495
CH3Cl -0.4249578047
CH4 -0.2322725513
CN -0.3642727756
CO -0.3975041341
CO2 -0.6588128842
CS -0.3455099851
Cl -0.1876775814
Cl2 -0.4256784498
ClF -0.4973915466
ClO -0.4448355725
F -0.2360199108
F2 -0.5783443591
H 0.0
H2CO -0.4441229065
H2O -0.288617039
H2O2 -0.547098751
H2S -0.2197978657
H3COH -0.4823985531
H3CSH -0.4174647835
HCN -0.3832682523
HCO -0.4178410176
HCl -0.2292403533
HF -0.3009489615
HOCl -0.4865772722
Li 0.0
Li2 -0.031888262
LiF -0.3028400683
LiH -0.03484707495
Mg -0.2938110764
N -0.114207263
N2 -0.4112883136
N2H4 -0.4926010105
NH -0.1697399059
NH2 -0.2190138726
NH3 -0.2645176347
NO -0.4498265668
Na 0.0
Na2 -0.0271777008
NaCl -0.2219577825
O -0.1737293527
O2 -0.4975433147
OH -0.2334384223
P -0.0980862247
P2 -0.3178478098
PH2 -0.1720859878
PH3 -0.2039652778
S -0.1421727517
S2 -0.3661699427
SO -0.4338429911
SO2 -0.7171722786
Si -0.0783385169
Si2 -0.2014789953
Si2H6 -0.3263610042
SiH2_1A1 -0.1373622853
SiH2_3B1 -0.1136352827
SiH3 -0.1479065319
SiH4 -0.1785339309
SiO -0.3742784942