srDFT_G2/Big_data/Mixed_core/vtz/data_CC+PBE_ful_vtz

69 lines
1.3 KiB
Plaintext
Raw Normal View History

2019-04-09 14:51:49 +02:00
Be -14.6685605053
BeH -15.24786822
2019-04-02 12:34:52 +02:00
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
2019-04-09 14:51:49 +02:00
CH4 -40.8075859857
CN -92.6133098842
CO -113.252151555
CO2 -188.436688128
CS -435.867333902
Cl -460.040098191
Cl2 -919.765427656
ClF -560.061149353
ClO -535.152291856
F -100.024805926
F2 -199.37096114
H -0.653842109102
H2CO -114.33367415
H2O -76.4422997748
H2O2 -151.425942153
H2S -399.067574154
H3COH -115.874847012
H3CSH -438.280741362
2019-04-02 12:34:52 +02:00
HCN -93.3728548349
HCO -113.79314435
HCl -460.677969452
HF -100.417393963
HOCl -535.801363051
2019-04-09 14:51:49 +02:00
Li -7.4792774788
Li2 -14.9971437364
LiF -107.392294322
LiH -8.0708768733
2019-04-02 12:34:52 +02:00
Mg -199.944530363
N -54.5614579259
N2 -109.480389512
N2H4 -111.80913686
NH -55.1911727085
NH2 -55.847184757
NH3 -56.5290167626
NO -129.833839957
2019-04-09 14:51:49 +02:00
Na -162.224293554
Na2 -324.475651172
NaCl -622.38668101
2019-04-02 12:34:52 +02:00
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
2019-04-02 13:36:54 +02:00
SiH2_1A1 -290.455099302
SiH2_3B1 -290.421735329
2019-04-02 12:34:52 +02:00
SiH3 -291.073722678
SiH4 -291.725266201
SiO -364.54910085