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

69 lines
1.3 KiB
Plaintext

Be -14.6563207949
BeH -15.2360381994
C -37.8306737028
C2H2 -77.306577058
C2H4 -78.5599438337
C2H6 -79.7983925961
CH -38.464386231
CH2_1A1 -39.1187911742
CH2_3B1 -39.1339942829
CH3 -39.8210150862
CH3Cl -500.000591732
CH4 -40.5009401182
CN -92.689149989
CO -113.290006988
CO2 -188.542965182
CS -436.106290831
Cl -460.041617466
Cl2 -920.171818273
ClF -559.842125086
ClO -535.182730835
F -99.7074947798
F2 -199.474165398
H -0.499809811302
H2CO -114.472371145
H2O -76.4131805313
H2O2 -151.516559414
H2S -399.294461052
H3COH -115.692447182
H3CSH -438.589829076
HCN -93.4012957079
HCO -113.8198866
HCl -460.710097152
HF -100.430383423
HOCl -535.846220951
Li -7.4699242911
Li2 -14.9786164102
LiF -107.395274352
LiH -8.0617668738
Mg -199.944530363
N -54.5717536449
N2 -109.506407492
N2H4 -111.838200869
NH -55.2030417435
NH2 -55.86053936
NH3 -56.5440499026
NO -129.859035187
Na -162.138964357
Na2 -324.305615978
NaCl -622.333926453
O -75.0455466813
O2 -150.279950845
OH -75.7144389575
P -341.161653032
P2 -682.503081626
PH2 -342.403700288
PH3 -343.042256715
S -398.006355757
S2 -796.169904687
SO -473.242836076
SO2 -548.486918336
Si -289.272579691
Si2 -578.663467702
Si2H6 -582.39097566
SiH2_1A1 -290.511886912
SiH2_3B1 -290.478119019
SiH3 -291.131847818
SiH4 -291.785369781
SiO -364.61740357