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

69 lines
1.3 KiB
Plaintext

Be -14.6565890978
BeH -15.2362237609
C -37.8296233581
C2H2 -77.3028946181
C2H4 -78.5566487937
C2H6 -79.7955180805
CH -38.462916112
CH2_1A1 -39.117229349
CH2_3B1 -39.1326592636
CH3 -39.8197381036
CH3Cl -499.93143199
CH4 -40.4997535496
CN -92.6835549754
CO -113.281652588
CO2 -188.52836895
CS -436.042179865
Cl -459.974412249
Cl2 -920.036519686
ClF -559.765633866
ClO -535.109618727
F -99.6992808274
F2 -199.456635299
H -0.499809811302
H2CO -114.464571139
H2O -76.4076268631
H2O2 -151.505317949
H2S -399.232852461
H3COH -115.685221679
H3CSH -438.526608912
HCN -93.3955209053
HCO -113.811981408
HCl -460.642603874
HF -100.421616092
HOCl -535.772962244
Li -7.4713065405
Li2 -14.9815014356
LiF -107.388379424
LiH -8.0633701183
Mg -199.903988539
N -54.5697916625
N2 -109.498694979
N2H4 -111.831555415
NH -55.2004536427
NH2 -55.8575938553
NH3 -56.5409365602
NO -129.849662651
Na -162.104742749
Na2 -324.236810896
NaCl -622.232733754
O -75.0410381372
O2 -150.269147213
OH -75.7092784854
P -341.105615427
P2 -682.389730116
PH2 -342.347353511
PH3 -342.98580611
S -397.9452532
S2 -796.046524019
SO -473.175638957
SO2 -548.41277051
Si -289.221796293
Si2 -578.561632648
Si2H6 -582.289023699
SiH2_1A1 -290.460285991
SiH2_3B1 -290.426524693
SiH3 -291.080857991
SiH4 -291.734388988
SiO -364.560671052