srDFT_G2/Big_data/vdz/data_CC+PBE_ful_vdz
2019-03-27 12:32:10 +01:00

69 lines
1.3 KiB
Plaintext

Be -14.6541921394
BeH -15.2292731369
C -37.8158534001
C2H2 -77.2536825651
C2H4 -78.5059101577
C2H6 -79.7410424368
CH -38.4444285922
CH2_1A1 -39.0944177183
CH2_3B1 -39.108620612
CH3 -39.7918038519
CH3Cl -499.913354805
CH4 -40.4694910055
CN -92.6404320878
CO -113.227175937
CO2 -188.430842403
CS -436.037578842
Cl -459.987371058
Cl2 -920.051091782
ClF -559.715190122
ClO -535.069824591
F -99.6498610963
F2 -199.349431584
H -0.49927840342
H2CO -114.400628017
H2O -76.3563792912
H2O2 -151.413991663
H2S -399.236836958
H3COH -115.611243783
H3CSH -438.504233159
HCN -93.3461993573
HCO -113.751684801
HCl -460.650456332
HF -100.36177463
HOCl -535.732644864
Li -7.46548975778
Li2 -14.9679940884
LiF -107.322902883
LiH -8.0517463677
Mg -199.930797072
N -54.545274297
N2 -109.446498175
N2H4 -111.75908567
NH -55.1705547971
NH2 -55.8222055064
NH3 -56.5001901425
NO -129.785471893
Na -162.131560007
Na2 -324.28817481
NaCl -622.266225104
O -75.0038329071
O2 -150.188981159
OH -75.6649212788
P -341.122544585
P2 -682.412346775
PH2 -342.353497031
PH3 -342.987610922
S -397.958959803
S2 -796.062062335
SO -473.130759998
SO2 -548.299886885
Si -289.231361302
Si2 -578.56994727
Si2H6 -582.275150219
SiH2_1A1 nan
SiH2_3B1 nan
SiH3 -291.076775109
SiH4 -291.726186439
SiO -364.511671407