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

69 lines
1.2 KiB
Plaintext

Be -0.044504964
BeH -0.0387967591
C -0.0779064455
C2H2 -0.2827842141
C2H4 -0.3145068241
C2H6 -0.3477209778
CH -0.1112219459
CH2_1A1 -0.1416407174
CH2_3B1 -0.1200553023
CH3 -0.1563131066
CH3Cl -0.322258176
CH4 -0.1885566514
CN -0.2939114426
CO -0.305540076
CO2 -0.497164738
CS -0.275125856
Cl -0.131669712
Cl2 -0.302960049
ClF -0.349889952
ClO -0.322981478
F -0.1556789989
F2 -0.408458036
H 0.0
H2CO -0.342069362
H2O -0.2146686523
H2O2 -0.409500291
H2S -0.170532904
H3COH -0.371343988
H3CSH -0.329416741
HCN -0.3047732635
HCO -0.322425243
HCl -0.165188569
HF -0.208843562
HOCl -0.356281954
Li 0.0
Li2 -0.0308123951
LiF -0.209802581
LiH -0.03073539035
Mg -0.032876471
N -0.090018699
N2 -0.321498031
N2H4 -0.384450165
NH -0.1320193168
NH2 -0.1702660536
NH3 -0.2069550445
NO -0.344465536
Na 0.0
Na2 -0.026376351
NaCl -0.154959969
O -0.1223770454
O2 -0.37699066
OH -0.1695044553
P -0.082311046
P2 -0.258290297
PH2 -0.141067618
PH3 -0.167280242
S -0.10765909
S2 -0.281573819
SO -0.329978776
SO2 -0.538092237
Si -0.068595714
Si2 -0.170869066
Si2H6 -0.271997073
SiH2_1A1 -0.119082074
SiH2_3B1 -0.09800815
SiH3 -0.124622918
SiH4 -0.149818033
SiO -0.290612506