srDFT_G2/Data/data_very_last/G2_CIPSI_VDZ_PBE_new_valence.dat

68 lines
1.3 KiB
Plaintext

Be -14.6549742595
BeH -15.2301706007
C -37.7755536577
C2H2 -77.178870173
C2H4 -78.4305974806
C2H6 -79.6651093927
CH -38.4052756497
CH2_1A1 -39.0560808997
CH2_3B1 -39.0694444571
CH3 -39.7533673126
CH3Cl -499.544973816
CH4 -40.431611403
CN -92.5645322445
CO -113.148760299
CO2 -188.313962978
CS -435.678386532
Cl -459.656999072
Cl2 -919.391197017
ClF -559.345612516
ClO -534.699836015
F -99.6091984758
F2 -199.271177148
H -0.4992784
H2CO -114.32323559
H2O -76.3165537665
H2O2 -151.333403195
H2S -398.915098748
H3COH -115.532522283
H3CSH -438.144412409
HCN -93.2697940982
HCO -113.672080874
HCl -460.321153148
HF -100.322231039
HOCl -535.363165108
Li -7.4657053969
Li2 -14.9687475693
LiF -107.283527095
LiH -8.0519986794
N -54.5022240903
N2 -109.368627795
N2H4 -111.676121445
NH -55.1291472602
NH2 -55.7820674868
NH3 -56.4608685539
NO -129.707317
Na -162.106010013
Na2 -324.237783751
NaCl -621.911335808
O -74.9615691803
O2 -150.110506173
OH -75.6242081644
P -340.808493689
P2 -681.787849533
PH2 -342.04117882
PH3 -342.676148388
S -397.636643768
S2 -795.42036055
SO -472.770028419
SO2 -547.904154953
Si -288.925567242
Si2 -577.958780127
Si2H6 -581.667131665
SiH2_1A1 -290.159367611
SiH2_3B1 -290.126232474
SiH3 -290.772462691
SiH4 -291.422706874
SiO -364.16635914