srDFT_G2/Big_data/vtz/data_CC+PBE_val_vtz
2019-03-27 12:32:10 +01:00

69 lines
1.3 KiB
Plaintext

Be -14.6509576709
BeH -15.2288807744
C -37.7871657685
C2H2 -77.2133682863
C2H4 -78.4662376589
C2H6 -79.7040295728
CH -38.4200317979
CH2_1A1 -39.0735934937
CH2_3B1 -39.0880341341
CH3 -39.7743452205
CH3Cl -499.611004262
CH4 -40.4536787137
CN -92.5961609393
CO -113.194886501
CO2 -188.396228698
CS -435.72464767
Cl -459.699260856
Cl2 -919.486768636
ClF -559.447874379
ClO -534.790570707
F -99.655846035
F2 -199.370844214
H -0.499809811302
H2CO -114.375705682
H2O -76.3627943382
H2O2 -151.416594423
H2S -398.957287958
H3COH -115.595169358
H3CSH -438.205554444
HCN -93.3066885007
HCO -113.723964507
HCl -460.36748364
HF -100.378244319
HOCl -535.453744815
Li -7.45653736744
Li2 -14.9508395872
LiF -107.32837783
LiH -8.0474352817
Mg -199.89549454
N -54.5247953983
N2 -109.410798056
N2H4 -111.740843972
NH -55.1556004325
NH2 -55.8124716415
NH3 -56.4951553971
NO -129.761569182
Na -162.097425058
Na2 -324.218602619
NaCl -621.949679238
O -74.9962083081
O2 -150.180471415
OH -75.6646482093
P -340.828435149
P2 -681.834831794
PH2 -342.069521909
PH3 -342.707442804
S -397.669917591
S2 -795.496119447
SO -472.856431427
SO2 -548.050155508
Si -288.937597939
Si2 -577.991999252
Si2H6 -581.71636488
SiH2_1A1 nan
SiH2_3B1 nan
SiH3 -290.795429838
SiH4 -291.44825893
SiO -364.231443471