srDFT_G2/Data/data_last/G2_CIPSI_VDZ_LDA_valence.dat
2019-03-02 14:51:20 +01:00

68 lines
1.3 KiB
Plaintext

Be -14.658766593
BeH -15.2343045579
C -37.7796936466
C2H2 -77.1781436251
C2H4 -78.4303802666
C2H6 -79.6654075747
CH -38.4076537859
CH2_1A1 -39.0571773203
CH2_3B1 -39.071971043
CH3 -39.7545171576
CH3Cl -499.548500532
CH4 -40.4319776891
CN -92.5625068278
CO -113.141722591
CO2 -188.298627151
CS -435.682061276
Cl -459.662123209
Cl2 -919.397931613
ClF -559.337388396
ClO -534.697987692
F -99.6002884576
F2 -199.249030627
H -0.4992784
H2CO -114.316151949
H2O -76.3100569966
H2O2 -151.320966653
H2S -398.919689739
H3COH -115.525787588
H3CSH -438.148755144
HCN -93.2663879907
HCO -113.66578243
HCl -460.324826333
HF -100.310255024
HOCl -535.360199112
Li -7.4690951363
Li2 -14.9761041743
LiF -107.276254494
LiH -8.0564849727
N -54.5072439107
N2 -109.362027856
N2H4 -111.670942162
NH -55.1309884904
NH2 -55.7814057023
NH3 -56.4584649976
NO -129.698871116
Na -162.064060097
Na2 -324.154237806
NaCl -621.87385428
O -74.9606480623
O2 -150.1005774
OH -75.6200870748
P -340.814580414
P2 -681.794962832
PH2 -342.046457248
PH3 -342.681129931
S -397.643110165
S2 -795.428401027
SO -472.768541769
SO2 -547.89220633
Si -288.9299838
Si2 -577.966873532
Si2H6 -581.675731737
SiH2_1A1 -290.1639747
SiH2_3B1 -290.130890986
SiH3 -290.777228005
SiH4 -291.427565725
SiO -364.163580932