srDFT_GW/Data/GW20_FCI_def2QZVP.dat

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2019-08-28 16:39:11 +02:00
He -0.290245141573644E+01 -0.199983221740058E+01 -0.0017603275 0.0000000000 -0.0016075754 0.0000000000 -0.0014055012 -0.0000000000
Ne -0.128843290902963E+03 -0.128054014054796E+03 -0.0261070567 -0.0220193274 -0.0260516773 -0.0220235917 -0.0240706220 -0.0202224351
H2 -0.117386957876343E+01 -0.570078270019493E+00 -0.0008404882 0.0000000000 -0.0007400917 0.0000000000 -0.0006001446 -0.0000000000
Li2 -0.149743018613322E+02 -0.147818490104176E+02 -0.0215742208 -0.0209010879 -0.0221606680 -0.0216091568 -0.0203442855 -0.0199619630
LiH -0.805945428660543E+01 -0.776485774980460E+01 -0.0113134152 -0.0103788654 -0.0115187648 -0.0106880387 -0.0105934203 -0.0098603458
FH -0.100374887972044E+03 -0.997805628477386E+02 -0.0204666586 -0.0173942554 -0.0194707995 -0.0165535236 -0.0177857810 -0.0149840894
Ar -0.527076182276265E+03 -0.526498964616051E+03 -0.0207192619 -0.0169643057 -0.0183515298 -0.0149746683 -0.0162404309 -0.0127659157
H2O -0.763611943070829E+02 -0.758946831399366E+02 -0.0155045073 -0.0131669061 -0.0142213756 -0.0120405378 -0.0128680801 -0.0107393024
LiF -0.107334584284445E+03 -0.106912534967956E+03 -0.0328019412 -0.0292927813 -0.0317277556 -0.0286593622 -0.0294381943 -0.0263258545
HCl -0.460365471270705E+03 -0.459897318763960E+03 -0.0155923615 -0.0127700595 -0.0134632910 -0.0109924906 -0.0118392832 -0.0093513827
BeO -0.898108430367950E+02 -0.894421419810073E+02 -0.0292728524 -0.0267894875 -0.0279828249 -0.0258784985 -0.0261302476 -0.0239527914
CO -0.113152095777144E+03 -0.112582057523896E+03 -0.0199426322 -0.0175638582 -0.0179906334 -0.0158465064 -0.0162278926 -0.0139043195
N2 -0.109405000286918E+03 -0.108835288706530E+03 -0.0195421688 -0.0170019935 -0.0175420329 -0.0151856771 -0.0157417212 -0.0130696708
CH4 -0.404508207923037E+02 -0.399215023220992E+02 -0.0075343133 -0.0065459847 -0.0065741251 -0.0056987231 -0.0059020315 -0.0050497617
BH3 -0.265454547909627E+02 -0.260565284191991E+02 -0.0040592834 -0.0031211129 -0.0034809782 -0.0026447965 -0.0029474611 -0.0021916575
NH3 -0.564938902023628E+02 -0.560929951167818E+02 -0.0109055176 -0.0092783797 -0.0096877376 -0.0082277662 -0.0087244825 -0.0072840544
BF -0.124537661846697E+03 -0.124128725341048E+03 -0.0232577573 -0.0217334545 -0.0219047964 -0.0205610585 -0.0201371235 -0.0188835422
BN -0.792855020157525E+02 -0.788465751909829E+02 -0.0127350229 -0.0109601344 -0.0111031323 -0.0095588453 -0.0094695359 -0.0079338287
SH2 -0.398958999333687E+03 -0.398575700946047E+03 -0.0109554902 -0.0088436497 -0.0092568110 -0.0074525138 -0.0081250057 -0.0063744821
F2 -0.199359924477782E+03 -0.198781332407521E+03 -0.0397412490 -0.0360278925 -0.0379208239 -0.0343422283 -0.0349999189 -0.0314540085