srDFT_G2/Big_data/Small_core/vtz/data_CC+PBE_val_vtz
2019-03-28 00:30:26 +01:00

69 lines
1.3 KiB
Plaintext

Be -14.6563207949
BeH -15.2360381994
C -37.7959987455
C2H2 -77.2441473283
C2H4 -78.4980608379
C2H6 -79.7373359498
CH -38.4311672779
CH2_1A1 -39.0866248267
CH2_3B1 -39.1021287101
CH3 -39.7900427865
CH3Cl -499.659510112
CH4 -40.4706115777
CN -92.6213062433
CO -113.219848541
CO2 -188.437379308
CS -435.76990631
Cl -459.730315766
Cl2 -919.550636086
ClF -559.492217239
ClO -534.834471827
F -99.667733394
F2 -199.395317064
H -0.499809811302
H2CO -114.404304342
H2O -76.3763399462
H2O2 -151.442452293
H2S -398.992229018
H3COH -115.625077158
H3CSH -438.256966304
HCN -93.3351293737
HCO -113.750706757
HCl -460.39961134
HF -100.391233779
HOCl -535.498602715
Li -7.4699242911
Li2 -14.9786164102
LiF -107.35609058
LiH -8.0617668738
Mg -199.91447826
N -54.5350911173
N2 -109.436816036
N2H4 -111.769907982
NH -55.1674694675
NH2 -55.8258262445
NH3 -56.5101885371
NO -129.786764412
Na -162.109243109
Na2 -324.245837229
NaCl -621.993776088
O -75.0072877371
O2 -150.205173615
OH -75.6769810433
P -340.867611279
P2 -681.917677214
PH2 -342.111666169
PH3 -342.751342184
S -397.702224791
S2 -795.563885837
SO -472.902435277
SO2 -548.110960708
Si -288.991637529
Si2 -578.103443582
Si2H6 -581.83679657
SiH2_1A1 -290.234569113
SiH2_3B1 -290.201096114
SiH3 -290.853554978
SiH4 -291.50836251
SiO -364.299746191