srDFT_G2/Big_data/Mixed_core/vdz/data_CC+LDA_val_vdz
2019-04-09 14:51:49 +02:00

69 lines
1.3 KiB
Plaintext

Be -14.6670327918
BeH -15.2431905455
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 -40.4768386106
CN -92.5339238209
CO -113.121292562
CO2 -188.231331178
CS -435.749387604
Cl -459.669994229
Cl2 -919.321840302
ClF -559.317244844
ClO -534.709732817
F -99.6439810361
F2 -199.166595455
H -0.64585710622
H2CO -114.21852437
H2O -76.3349856921
H2O2 -151.260672922
H2S -398.989095567
H3COH -115.472205375
H3CSH -438.158142858
HCN -93.2619836772
HCO -113.66367518
HCl -460.319359559
HF -100.307849803
HOCl -535.352681707
Li -7.4782922922
Li2 -14.9953645952
LiF -107.285021713
LiH -8.0664856141
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 -162.136379426
Na2 -324.300150414
NaCl -621.940851017
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 -290.158929255
SiH2_3B1 -290.126787481
SiH3 -290.775315479
SiH4 -291.425309549
SiO -364.159671707