srDFT_G2/Big_data/Large_core/extrap/data_extrap_e_cor_CC_Q5
2019-04-11 17:37:32 +02:00

69 lines
1.4 KiB
Plaintext

Be -0.0461524000869
BeH -0.0458306863262
C -0.1009115417
C2H2 -0.365429098287
C2H4 -0.403792301318
C2H6 -0.445711577251
CH -0.143722576638
CH2_1A1 -0.182164674159
CH2_3B1 -0.157120523613
CH3 -0.202159704626
CH3Cl -0.469164807475
CH4 -0.240801262016
CN -0.380263961197
CO -0.41687829341
CO2 -0.694879022984
CS -0.375618656836
Cl -0.222478015
Cl2 -0.497740414738
ClF -0.556521617328
ClO -0.503478678459
F -0.257942952797
F2 -0.623533323049
H 0.0
H2CO -0.466637757623
H2O -0.309702792311
H2O2 -0.587374785229
H2S -0.247913324049
H3COH -0.51026647977
H3CSH -0.453991536738
HCN -0.400492714138
HCO -0.440184779115
HCl -0.264992025525
HF -0.324569458082
HOCl -0.543086735541
Li 0.0
Li2 -0.0320583462033
LiF -0.32924596
LiH -0.037345601562
Mg -0.0340533795246
N -0.129493434007
N2 -0.430184875311
N2H4 -0.522287545557
NH -0.184399581879
NH2 -0.234144582261
NH3 -0.280237916187
NO -0.476828014246
Na 0.0
Na2 -0.027510140459
NaCl -0.264055589639
O -0.193166241082
O2 -0.534280678377
OH -0.253639830774
P -0.113209306049
P2 -0.348854035738
PH2 -0.190287633492
PH3 -0.222771480705
S -0.168056740426
S2 -0.422700043902
SO -0.478327405885
SO2 -0.775692875213
Si -0.0854875910983
Si2 -0.220602800967
Si2H6 -0.349316950934
SiH2_1A1 -0.149869976082
SiH2_3B1 -0.12554492577
SiH3 -0.158301949197
SiH4 -0.189177291705
SiO -0.396362736508