srDFT_G2/Data/data_last/G2_CIPSI_VDZ_PBE_new_valence.dat
2019-03-21 18:02:32 +01:00

68 lines
1.3 KiB
Plaintext

Be -14.6613711695
BeH -15.2440216707
C -37.7960731177
C2H2 -77.256758553
C2H4 -78.5141772406
C2H6 -79.7579307327
CH -38.4360535397
CH2_1A1 -39.0956935497
CH2_3B1 -39.1057455271
CH3 -39.7985510526
CH3Cl -499.669723896
CH4 -40.482690383
CN -92.6412946145
CO -113.250087599
CO2 -188.493333858
CS -435.767201392
Cl -459.730331712
Cl2 -919.556290977
ClF -559.532319496
ClO -534.861780465
F -99.7019767558
F2 -199.470571888
H -0.49980981
H2CO -114.43796278
H2O -76.4075460765
H2O2 -151.498174595
H2S -398.987409438
H3COH -115.663208773
H3CSH -438.259041459
HCN -93.3562249482
HCO -113.780220444
HCl -460.404405528
HF -100.43229857
HOCl -535.529715568
Li -7.4791371169
Li2 -14.9984290693
LiF -107.406240115
LiH -8.0739851794
N -54.5385521403
N2 -109.467250065
N2H4 -111.803458985
NH -55.1786180402
NH2 -55.8431238468
NH3 -56.5319229539
NO -129.82592368
Na -162.121631843
Na2 -324.273133551
NaCl -622.012414688
O -75.0256756403
O2 -150.253392493
OH -75.7026671944
P -340.838640489
P2 -681.875085913
PH2 -342.08967382
PH3 -342.731330568
S -397.689896618
S2 -795.5523455
SO -472.918124399
SO2 -548.156079983
Si -288.943925862
Si2 -578.008400017
Si2H6 -581.753563475
SiH2_1A1 -290.192996461
SiH2_3B1 -290.157513424
SiH3 -290.811196151
SiH4 -291.467649274
SiO -364.28086325