srDFT_G2/Big_data/Small_core/vdz/data_CC+LDA_ful_vdz
2019-03-28 00:30:26 +01:00

69 lines
1.3 KiB
Plaintext

Be -14.6585367019
BeH -15.2341631887
C -37.8211849598
C2H2 -77.2581698358
C2H4 -78.5111367958
C2H6 -79.7472426292
CH -38.4484440051
CH2_1A1 -39.0976100576
CH2_3B1 -39.1131168736
CH3 -39.7955460097
CH3Cl -499.856546292
CH4 -40.4729339549
CN -92.6420235436
CO -113.223677462
CO2 -188.421149243
CS -435.987262217
Cl -459.929075624
Cl2 -919.931373159
ClF -559.645313655
ClO -535.00619085
F -99.6418811137
F2 -199.330038626
H -0.49927840342
H2CO -114.397647946
H2O -76.3516144356
H2O2 -151.404552491
H2S -399.185951276
H3COH -115.60907588
H3CSH -438.455768152
HCN -93.3469170227
HCO -113.749080438
HCl -460.591276889
HF -100.351580161
HOCl -535.668098279
Li -7.4690972535
Li2 -14.9761774069
LiF -107.317896109
LiH -8.0566869146
Mg -199.897883157
N -54.5501211417
N2 -109.443220622
N2H4 -111.758051376
NH -55.173079881
NH2 -55.8230688555
NH3 -56.5000381013
NO -129.7800244
Na -162.101631346
Na2 -324.22916976
NaCl -622.178075245
O -75.0029322186
O2 -150.181475044
OH -75.6617902456
P -341.078973312
P2 -682.320507307
PH2 -342.309669045
PH3 -342.943876575
S -397.909076387
S2 -795.958629418
SO -473.075016278
SO2 -548.236408512
Si -289.191690165
Si2 -578.489240447
Si2H6 -582.197488102
SiH2_1A1 -290.420613984
SiH2_3B1 -290.388421133
SiH3 -291.038126864
SiH4 -291.687936253
SiO -364.466472522