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

69 lines
1.3 KiB
Plaintext

Be -14.6512259738
BeH -15.2290663359
C -37.8207903811
C2H2 -77.2721155761
C2H4 -78.5248256147
C2H6 -79.7622117035
CH -38.451780632
CH2_1A1 -39.104198016
CH2_3B1 -39.1185646876
CH3 -39.8040405376
CH3Cl -499.88292614
CH4 -40.4828206856
CN -92.6584096714
CO -113.256690548
CO2 -188.48721834
CS -435.996921225
Cl -459.943357339
Cl2 -919.972652236
ClF -559.721291006
ClO -535.065717608
F -99.6873934684
F2 -199.432162449
H -0.499809811302
H2CO -114.435972479
H2O -76.3940812551
H2O2 -151.479460079
H2S -399.197911401
H3COH -115.655313879
H3CSH -438.475197052
HCN -93.3670800323
HCO -113.785239158
HCl -460.610476174
HF -100.408626632
HOCl -535.728104344
Li -7.45791961684
Li2 -14.9537246126
LiF -107.360666674
LiH -8.0490385262
Mg -199.885004819
N -54.5594959435
N2 -109.472676999
N2H4 -111.802491405
NH -55.1885846077
NH2 -55.8442392523
NH3 -56.5259034202
NO -129.824467421
Na -162.092924698
Na2 -324.209576286
NaCl -622.188636904
O -75.0299587082
O2 -150.244445013
OH -75.6969456514
P -341.066439297
P2 -682.306884696
PH2 -342.305209251
PH3 -342.94190673
S -397.912946
S2 -795.978757629
SO -473.129635107
SO2 -548.35196531
Si -289.167756703
Si2 -578.450188318
Si2H6 -582.168592009
SiH2_1A1 -290.403498381
SiH2_3B1 -290.370141003
SiH3 -291.022732851
SiH4 -291.674285408
SiO -364.492368332