srDFT_G2/Data/data_very_last/G2_CIPSI_VDZ_PBE_new.dat

68 lines
1.3 KiB
Plaintext

Be -14.6549742595
BeH -15.2301706007
C -37.8155951593
C2H2 -77.2558961476
C2H4 -78.5074618915
C2H6 -79.7416769248
CH -38.4444026015
CH2_1A1 -39.0946792021
CH2_3B1 -39.1086050465
CH3 -39.7918942398
CH3Cl -499.913100598
CH4 -40.4697997254
CN -92.6433071172
CO -113.227802859
CO2 -188.432382808
CS -436.039010576
Cl -459.98755461
Cl2 -920.051827663
ClF -559.715533523
ClO -535.070255226
F -99.6494233791
F2 -199.350704981
H -0.4992784
H2CO -114.401615419
H2O -76.3564668747
H2O2 -151.413507921
H2S -399.236081827
H3COH -115.610601427
H3CSH -438.503807147
HCN -93.3482039691
HCO -113.750744829
HCl -460.65082479
HF -100.361737329
HOCl -535.733312982
Li -7.4657053969
Li2 -14.9687475693
LiF -107.322812146
LiH -8.0519986794
N -54.5448084341
N2 -109.448406033
N2H4 -111.75516013
NH -55.1701646888
NH2 -55.8220769885
NH3 -56.5002932663
NO -129.787397292
Na -162.13260248
Na2 -324.291072943
NaCl -622.267414838
O -75.0032883222
O2 -150.191309495
OH -75.6647546826
P -341.12306577
P2 -682.415013984
PH2 -342.354097215
PH3 -342.988428008
S -397.959256488
S2 -796.063936877
SO -473.131744856
SO2 -548.304285028
Si -289.23171317
Si2 -578.569785029
Si2H6 -582.275425694
SiH2_1A1 -290.464535577
SiH2_3B1 -290.431444701
SiH3 -291.077111124
SiH4 -291.726721884
SiO -364.512145475