srDFT_G2/Big_data/Mixed_core/vqz/data_CC+LDA_val_vqz
2019-04-02 12:34:52 +02:00

69 lines
1.3 KiB
Plaintext

Be -14.662686488
BeH -15.2436640519
C -37.7903015572
C2H2 -77.2229699446
C2H4 -78.4759811186
C2H6 -79.7138813136
CH -38.4240049537
CH2_1A1 -39.0782019744
CH2_3B1 -39.0926897723
CH3 -39.7792759268
CH3Cl -499.629188749
CH4 -40.4587224952
CN -92.6073556142
CO -113.209126105
CO2 -188.421850882
CS -435.73879489
Cl -459.710577606
Cl2 -919.512836715
ClF -559.476720446
ClO -534.815614092
F -99.6693099786
F2 -199.398734576
H -0.499945568583
H2CO -114.391289172
H2O -76.3758307346
H2O2 -151.439217729
H2S -398.968625006
H3COH -115.612216452
H3CSH -438.221837053
HCN -93.3182277754
HCO -113.739367062
HCl -460.380573
HF -100.394172299
HOCl -535.478590198
Li -7.4729898941
Li2 -14.9856003404
LiF -107.364377001
LiH -8.0657308653
Mg -199.865377077
N -54.531155043
N2 -109.424333302
N2H4 -111.758075821
NH -55.1627907304
NH2 -55.8207411424
NH3 -56.5043736915
NO -129.778811274
Na -162.062770135
Na2 -324.158689398
NaCl -621.9308218
O -75.0059738443
O2 -150.201948515
OH -75.6760799239
P -340.832989444
P2 -681.849095611
PH2 -342.077486761
PH3 -342.716635464
S -397.677861967
S2 -795.51662401
SO -472.879560449
SO2 -548.091184451
Si -288.940640914
Si2 -578.001020699
Si2H6 -581.732398849
SiH2_1A1 -290.184089506
SiH2_3B1 -290.151299569
SiH3 -290.802919716
SiH4 -291.456755069
SiO -364.249874123