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

69 lines
1.2 KiB
Plaintext

Be -0.0464622405
BeH -0.0462043244
C -0.1020033439
C2H2 -0.3682005261
C2H4 -0.406907206
C2H6 -0.4491047704
CH -0.1450590556
CH2_1A1 -0.1837192371
CH2_3B1 -0.1582024422
CH3 -0.2036893105
CH3Cl -0.4748609401
CH4 -0.2427035097
CN -0.3831632252
CO -0.4206404233
CO2 -0.7008562392
CS -0.3796256872
Cl -0.2273404262
Cl2 -0.5060262942
ClF -0.5625078425
ClO -0.5083165829
F -0.2603581777
F2 -0.6275938223
H 0.0
H2CO -0.4704915072
H2O -0.3114448876
H2O2 -0.5908273577
H2S -0.2508926433
H3COH -0.513818298
H3CSH -0.4582345343
HCN -0.4036624918
HCO -0.443826383
HCl -0.2695070167
HF -0.3266130268
HOCl -0.5489230659
Li 0.0
Li2 -0.0322154424
LiF -0.3316866902
LiH -0.03752007808
Mg -0.2195325883
N -0.1309791604
N2 -0.4334753107
N2H4 -0.5252397699
NH -0.185783741
NH2 -0.2355751768
NH3 -0.2818375054
NO -0.4804063781
Na 0.0
Na2 -0.0276343756
NaCl -0.2680943403
O -0.1951305493
O2 -0.5377321407
OH -0.2554765431
P -0.1146547725
P2 -0.3521516608
PH2 -0.1919819187
PH3 -0.2245405271
S -0.1712312579
S2 -0.4275421878
SO -0.4825190127
SO2 -0.7806978935
Si -0.0865338514
Si2 -0.2224314777
Si2H6 -0.3518862308
SiH2_1A1 -0.1503803516
SiH2_3B1 -0.1258149855
SiH3 -0.159538012
SiH4 -0.1907562533
SiO -0.39956644