srDFT_G2/Big_data/Mixed_core/vtz/data_CC+PBE_ful_vtz
2019-04-02 13:36:54 +02:00

69 lines
1.3 KiB
Plaintext

Be -14.6563207949
BeH -15.2360381994
C -37.8218407258
C2H2 -77.275798016
C2H4 -78.5281206547
C2H6 -79.7650862191
CH -38.453250751
CH2_1A1 -39.1057598412
CH2_3B1 -39.1198997069
CH3 -39.8053175202
CH3Cl -499.952085882
CH4 -40.4840072542
CN -92.664004685
CO -113.265044948
CO2 -188.501814572
CS -436.061032191
Cl -460.010562556
Cl2 -920.107950823
ClF -559.798076716
ClO -535.138829715
F -99.6956074208
F2 -199.449692548
H -0.499809811302
H2CO -114.443772485
H2O -76.3996349233
H2O2 -151.490701544
H2S -399.259519992
H3COH -115.662539382
H3CSH -438.538417216
HCN -93.3728548349
HCO -113.79314435
HCl -460.677969452
HF -100.417393963
HOCl -535.801363051
Li -7.4699242911
Li2 -14.9786164102
LiF -107.382493862
LiH -8.0617668738
Mg -199.944530363
N -54.5614579259
N2 -109.480389512
N2H4 -111.80913686
NH -55.1911727085
NH2 -55.847184757
NH3 -56.5290167626
NO -129.833839957
Na -162.138964357
Na2 -324.305615978
NaCl -622.301870643
O -75.0344672523
O2 -150.255248645
OH -75.7021061235
P -341.122476902
P2 -682.420236206
PH2 -342.361556028
PH3 -342.998357335
S -397.974048557
S2 -796.102138297
SO -473.196832226
SO2 -548.426113136
Si -289.218540101
Si2 -578.552023372
Si2H6 -582.27054397
SiH2_1A1 -290.455099302
SiH2_3B1 -290.421735329
SiH3 -291.073722678
SiH4 -291.725266201
SiO -364.54910085