srDFT_G2/Big_data/Large_core/vqz/data_CC+PBE_val_vqz
2019-04-09 16:39:26 +02:00

69 lines
1.3 KiB
Plaintext

Be -14.6193305065
BeH -15.1990169706
C -37.7895107767
C2H2 -77.2211815538
C2H4 -78.4741370635
C2H6 -79.7119135999
CH -38.4231680789
CH2_1A1 -39.0773091924
CH2_3B1 -39.0918087701
CH3 -39.7783261357
CH3Cl -499.626025727
CH4 -40.4577026165
CN -92.6054437281
CO -113.207202894
CO2 -188.418613963
CS -435.736202869
Cl -459.708399325
Cl2 -919.508460146
ClF -559.473538723
ClO -534.812191903
F -99.6682268393
F2 -199.396754806
H -0.499945568583
H2CO -114.389170123
H2O -76.3744618507
H2O2 -151.436604043
H2S -398.966741848
H3COH -115.609930092
H3CSH -438.218960847
HCN -93.3162589218
HCO -113.737317579
HCl -460.378407017
HF -100.393074022
HOCl -535.475106813
Li -7.4326951283
Li2 -14.903871809
LiF -107.320928537
LiH -8.0245470594
Mg -199.886670156
N -54.5298704403
N2 -109.422257595
N2H4 -111.7555804
NH -55.1615686198
NH2 -55.8194972134
NH3 -56.5030781454
NO -129.776525823
Na -161.85867641
Na2 -323.743513949
NaCl -621.724028062
O -75.0045961399
O2 -150.199370229
OH -75.6747297057
P -340.831727595
P2 -681.846250606
PH2 -342.076124088
PH3 -342.715230827
S -397.675979946
S2 -795.512823305
SO -472.876439821
SO2 -548.086973584
Si -288.939851306
Si2 -577.999209079
Si2H6 -581.73035919
SiH2_1A1 -290.18335937
SiH2_3B1 -290.150598809
SiH3 -290.80199844
SiH4 -291.45576223
SiO -364.247592791