srDFT_G2/Data_DFT/VDZ/data_HF_vdz_lda
2019-03-24 11:44:16 +01:00

68 lines
2.2 KiB
Plaintext

Be -0.0413555553 -0.0413555553
BeH -0.0450715267 -0.0450715267
C -0.0592792087 -0.0180083378
C2H2 -0.1449180791 -0.0651380771
C2H4 -0.1515329262 -0.0719449381
C2H6 -0.1592542393 -0.0801077949
CH -0.0667177711 -0.0262489173
CH2_1A1 -0.0731375221 -0.0331626930
CH2_3B1 -0.0693864451 -0.0291099709
CH3 -0.0769909209 -0.0372461192
CH3Cl -0.4076465841 -0.1014359907
CH4 -0.0829234688 -0.0435162460
CN -0.1482234504 -0.0667344498
CO -0.1652377461 -0.0832971801
CO2 -0.2667393303 -0.1440901646
CS -0.3748752194 -0.0709185056
Cl -0.3249909900 -0.0577433533
Cl2 -0.6571361997 -0.1232789225
ClF -0.4439132344 -0.1353468097
ClO -0.4249115544 -0.1165253742
F -0.1122097368 -0.0701986995
F2 -0.2296533557 -0.1460237938
H -0.0000000000 -0.0000000000
H2CO -0.1742517455 -0.0931022504
H2O -0.1079787167 -0.0666035234
H2O2 -0.2063265295 -0.1234077508
H2S -0.3141595140 -0.0516409772
H3COH -0.1835031711 -0.1026400362
H3CSH -0.3914989945 -0.0891656881
HCN -0.1545933352 -0.0736946413
HCO -0.1687613810 -0.0872147497
HCl -0.3309217391 -0.0645763452
HF -0.1210498785 -0.0792717241
HOCl -0.4315679791 -0.1234105953
Li -0.0364583746 -0.0364583746
Li2 -0.0747113216 -0.0747113216
LiF -0.1596837183 -0.1179897417
LiH -0.0417567097 -0.0417567097
N -0.0699503619 -0.0276706320
N2 -0.1643643930 -0.0822389988
N2H4 -0.1824616564 -0.1010800532
NH -0.0794970387 -0.0379865813
NH2 -0.0878826265 -0.0469745210
NH3 -0.0950227354 -0.0544874756
NO -0.1782315851 -0.0955539256
Na -0.2472982602 -0.2050504193
Na2 -0.4953784815 -0.4108643291
NaCl -0.5824642429 -0.2736871719
O -0.0910211418 -0.0487674871
O2 -0.1924195770 -0.1089633615
OH -0.1002089015 -0.0585369334
P -0.2822685834 -0.0206579469
P2 -0.5842350980 -0.0632442548
PH2 -0.2942371844 -0.0345305175
PH3 -0.2988692845 -0.0400184346
S -0.3030215178 -0.0386080820
S2 -0.6165677327 -0.0889189158
SO -0.4047209824 -0.0996930657
SO2 -0.5087881982 -0.1641275653
Si -0.2714193934 -0.0129553063
Si2 -0.5502559722 -0.0347346617
Si2H6 -0.5725851485 -0.0607937946
SiH2_1A1 -0.2812290458 -0.0242287170
SiH2_3B1 -0.2781398444 -0.0208717503
SiH3 -0.2836254848 -0.0270953465
SiH4 -0.2881357171 -0.0324018306
SiO -0.3770358051 -0.0778867561