srDFT_G2/Data/data_last/G2_CIPSI_VDZ_PBE_valence.dat
2019-03-15 16:30:46 +01:00

68 lines
1.3 KiB
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Be -14.6525934869
BeH -15.2280885885
C -37.7721441607
C2H2 -77.1685644112
C2H4 -78.4198948025
C2H6 -79.6541916955
CH -38.4004658932
CH2_1A1 -39.0502605065
CH2_3B1 -39.0651973251
CH3 -39.7478246677
CH3Cl -499.533545812
CH4 -40.4251655563
CN -92.5527043966
CO -113.136172694
CO2 -188.294621736
CS -435.668665676
Cl -459.65156158
Cl2 -919.379148215
ClF -559.330116491
ClO -534.686474858
F -99.601087381
F2 -199.252564278
H -0.4992784
H2CO -114.309827262
H2O -76.3078040623
H2O2 -151.316736015
H2S -398.909530684
H3COH -115.518747517
H3CSH -438.134267169
HCN -93.2578922602
HCO -113.659504008
HCl -460.314812051
HF -100.312596604
HOCl -535.348814401
Li -7.4644822742
Li2 -14.9657649998
LiF -107.272764884
LiH -8.0500893996
N -54.4986466632
N2 -109.355217359
N2H4 -111.662248129
NH -55.1237971238
NH2 -55.7753567176
NH3 -56.4532067718
NO -129.693320568
Na -162.090168414
Na2 -324.20583442
NaCl -621.889758947
O -74.9556404776
O2 -150.096245317
OH -75.6166377093
P -340.80577349
P2 -681.779764128
PH2 -342.037011935
PH3 -342.671243383
S -397.632766135
S2 -795.411797912
SO -472.758321295
SO2 -547.883560823
Si -288.92319477
Si2 -577.953909389
Si2H6 -581.660794869
SiH2_1A1 -290.155628164
SiH2_3B1 -290.123753863
SiH3 -290.769139726
SiH4 -291.418537313
SiO -364.155301338