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

69 lines
1.3 KiB
Plaintext

Be -14.6195900209
BeH -15.1984149853
C -37.7888892892
C2H2 -77.215991845
C2H4 -78.4692337595
C2H6 -79.7074825752
CH -38.421616945
CH2_1A1 -39.0751920602
CH2_3B1 -39.0898235194
CH3 -39.7761509683
CH3Cl -499.615194937
CH4 -40.4555721629
CN -92.5984291569
CO -113.19605254
CO2 -188.397776804
CS -435.72808035
Cl -459.702093487
Cl2 -919.491717035
ClF -559.449339944
ClO -534.793705129
F -99.6553479281
F2 -199.368893925
H -0.499809811302
H2CO -114.377456206
H2O -76.3635997532
H2O2 -151.417907913
H2S -398.960173849
H3COH -115.597455233
H3CSH -438.209981023
HCN -93.3089477974
HCO -113.725596775
HCl -460.370155089
HF -100.377402339
HOCl -535.456870137
Li -7.43267885824
Li2 -14.9038447033
LiF -107.304387499
LiH -8.0241864145
Mg -199.843572495
N -54.527140724
N2 -109.41257539
N2H4 -111.743919669
NH -55.1576150027
NH2 -55.8142825266
NH3 -56.4968990951
NO -129.763141803
Na -161.857995939
Na2 -323.742313498
NaCl -621.713975244
O -74.9976750277
O2 -150.182069721
OH -75.6656816882
P -340.83098913
P2 -681.839013734
PH2 -342.072103069
PH3 -342.710088288
S -397.672990012
S2 -795.501286669
SO -472.85967907
SO2 -548.052914466
Si -288.939308181
Si2 -577.995290413
Si2H6 -581.720537864
SiH2_1A1 -290.179395481
SiH2_3B1 -290.146351124
SiH3 -290.797483785
SiH4 -291.450471459
SiO -364.233727059