srDFT_G2/Big_data/Mixed_core/vdz/data_CC+LDA_val_vdz

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2019-04-02 12:34:52 +02:00
Be -14.6585367019
BeH -15.2341631887
C -37.7787255617
C2H2 -77.1739887089
C2H4 -78.4268831456
C2H6 -79.6630001365
CH -38.4065167259
CH2_1A1 -39.0558719121
CH2_3B1 -39.0709621898
CH3 -39.7534788833
CH3Cl -499.542510012
CH4 -40.4308451649
CN -92.557074026
CO -113.138175139
CO2 -188.292464324
CS -435.675786109
Cl -459.656784342
Cl2 -919.387152184
ClF -559.329624267
ClO -534.690547417
F -99.5980833837
F2 -199.242631713
H -0.49927840342
H2CO -114.312315141
H2O -76.3081569932
H2O2 -151.317714117
H2S -398.916836635
H3COH -115.523652729
H3CSH -438.144524263
HCN -93.2619836772
HCO -113.66367518
HCl -460.319359559
HF -100.307849803
HOCl -535.352681707
Li -7.4690972535
Li2 -14.9761774069
LiF -107.274265245
LiH -8.0566869146
Mg -199.856082685
N -54.5063334836
N2 -109.357413837
N2H4 -111.67224306
NH -55.129840677
NH2 -55.7801325405
NH3 -56.4571223616
NO -129.69367951
Na -162.059382352
Na2 -324.144663085
NaCl -621.863962383
O -74.9590360848
O2 -150.094389957
OH -75.6182614555
P -340.811890045
P2 -681.787574076
PH2 -342.043367148
PH3 -342.677813258
S -397.6392454
S2 -795.419667052
SO -472.762245818
SO2 -547.881152702
Si -288.92821963
Si2 -577.962828396
Si2H6 -581.672073051
SiH2_1A1 nan
SiH2_3B1 nan
SiH3 -290.775315479
SiH4 -291.425309549
SiO -364.159671707