srDFT_G2/Data/data_last/G2_CIPSI_VTZ_PBE_new.dat
2019-03-21 18:02:32 +01:00

68 lines
1.3 KiB
Plaintext

Be -14.6563749688
BeH -15.2362106668
C -37.8220184616
C2H2 -77.2775733029
C2H4 -78.529823778
C2H6 -79.7672797489
CH -38.4538581321
CH2_1A1 -39.106997089
CH2_3B1 -39.1203646501
CH3 -39.8059569728
CH3Cl -499.951876747
CH4 -40.4847839841
CN -92.666806485
CO -113.266311965
CO2 -188.503887387
CS -436.063414145
Cl -460.011347469
Cl2 -920.111059507
ClF -559.79928593
ClO -535.140867149
F -99.6954883065
F2 -199.451334824
H -0.49980981
H2CO -114.445059124
H2O -76.4000367382
H2O2 -151.490694891
H2S -399.260861664
H3COH -115.663040934
H3CSH -438.53918747
HCN -93.3746885929
HCO -113.792651703
HCl -460.679206287
HF -100.41757611
HOCl -535.803125041
Li -7.4698381216
Li2 -14.9785868156
LiF -107.382269831
LiH -8.0617230592
N -54.5614197576
N2 -109.48244383
N2H4 -111.805172643
NH -55.1914922668
NH2 -55.8477001659
NH3 -56.5296881686
NO -129.835621286
Na -162.138286842
Na2 -324.304457581
NaCl -622.302151288
O -75.0343811124
O2 -150.257317358
OH -75.7023864152
P -341.123469088
P2 -682.427274159
PH2 -342.36297617
PH3 -342.999770288
S -397.974923338
S2 -796.111481128
SO -473.198790328
SO2 -548.428432697
Si -289.219332173
Si2 -578.55169489
Si2H6 -582.273479752
SiH2_1A1 -290.459489331
SiH2_3B1 -290.425945916
SiH3 -291.074534134
SiH4 -291.726298532
SiO -364.550536169