srDFT_G2/Data/data_last/G2_CIPSI_VDZ_PBE_valence.dat

68 lines
1.3 KiB
Plaintext

Be -14.6525934869
BeH -15.2280885885
C -37.77495448
C2H2 -77.1785106139
C2H4 -78.4295813503
C2H6 -79.6639266107
CH -38.4035847905
CH2_1A1 -39.0536047507
CH2_3B1 -39.0696932584
CH3 -39.752591966
CH3Cl -499.544557501
CH4 -40.4300412438
CN -92.5639577203
CO -113.148649079
CO2 -188.316829534
CS -435.67768237
Cl -459.657812162
Cl2 -919.391610861
ClF -559.346326618
ClO -534.700808839
F -99.6107251168
F2 -199.271675379
H -0.4992784
H2CO -114.322939075
H2O -76.3163841497
H2O2 -151.332936627
H2S -398.914753252
H3COH -115.532022506
H3CSH -438.144291377
HCN -93.2692424822
HCO -113.672663495
HCl -460.321084374
HF -100.323047256
HOCl -535.363216107
Li -7.4644822742
Li2 -14.9657649998
LiF -107.283574476
LiH -8.0500893996
N -54.504189876
N2 -109.367921659
N2H4 -111.675255278
NH -55.1297878564
NH2 -55.7816443145
NH3 -56.4598848231
NO -129.708001844
Na -162.096718178
Na2 -324.219009633
NaCl -621.902748771
O -74.9632601139
O2 -150.113488777
OH -75.6246883299
P -340.810421791
P2 -681.788588341
PH2 -342.041309937
PH3 -342.675433593
S -397.638128967
S2 -795.422805549
SO -472.772602683
SO2 -547.906305454
Si -288.926561047
Si2 -577.960779475
Si2H6 -581.667037902
SiH2_1A1 -290.158660519
SiH2_3B1 -290.126971128
SiH3 -290.772284826
SiH4 -291.42162663
SiO -364.16747282