srDFT_GW/Data/GW20_FCI_def2SVP.dat

21 lines
2.2 KiB
Plaintext

He -2.88693108 -1.99362316 -0.0119073329 0.0000000000 -0.0123002737 0.0000000000 -0.0111730848 -0.0000000000
Ne -128.56495356 -127.79004433 -0.0927119681 -0.0778439482 -0.1149987421 -0.0969787160 -0.1047904755 -0.0882628281
H2 -1.16335042 -0.56592826 -0.0058964151 0.0000000000 -0.0053214663 0.0000000000 -0.0043813303 -0.0000000000
Li2 -14.88742441 -14.70114250 -0.0735689032 -0.0702660809 -0.0669529111 -0.0645363281 -0.0639086234 -0.0619317942
LiH -8.00791024 -7.72523046 -0.0414376834 -0.0354961005 -0.0369037380 -0.0321142209 -0.0355276989 -0.0308146288
FH -100.13964580 -99.56624144 -0.0806796930 -0.0682852030 -0.0958573888 -0.0812677444 -0.0860991615 -0.0727324951
Ar -526.77680574 -526.21813224 -0.0773470679 -0.0615555370 -0.0793134129 -0.0626532522 -0.0724829511 -0.0565525756
H2O -76.17534743 -75.73176811 -0.0657215689 -0.0549374959 -0.0721735111 -0.0603791744 -0.0640340711 -0.0530765038
LiF -107.05734660 -106.66173888 -0.1180757055 -0.1054497409 -0.1295949185 -0.1157784324 -0.1187244148 -0.1062083996
HCl -460.10262019 -459.65613220 -0.0638065312 -0.0499595296 -0.0613362422 -0.0478353348 -0.0557409046 -0.0427715743
BeO -89.56392335 -89.19592264 -0.1095411725 -0.0976779923 -0.1113024114 -0.0991719026 -0.1008764805 -0.0905058044
CO -112.91910671 -112.41612363 -0.0787126647 -0.0684090390 -0.0827250147 -0.0729101265 -0.0717693189 -0.0610200977
N2 -109.17743023 -108.61825052 -0.0779437972 -0.0675989628 -0.0815414641 -0.0708873169 -0.0705184568 -0.0586851664
CH4 -40.35743697 -39.83407151 -0.0389502575 -0.0331279878 -0.0368578657 -0.0312576652 -0.0323276010 -0.0271090736
BH3 -26.48768969 -26.00394329 -0.0223624421 -0.0171006503 -0.0199226291 -0.0150643326 -0.0169779633 -0.0126246081
NH3 -56.35553853 -55.97636576 -0.0515671399 -0.0426085121 -0.0522797742 -0.0433825281 -0.0460714937 -0.0376659786
BF -124.27211826 -123.87468162 -0.0881635955 -0.0817187263 -0.1019764341 -0.0960768248 -0.0908664711 -0.0858387555
BN -79.13282589 -78.70032601 -0.0523287115 -0.0442896195 -0.0511462913 -0.0433544299 -0.0412158253 -0.0345796840
SH2 -398.73595636 -398.37246063 -0.0501911496 -0.0388693845 -0.0460551834 -0.0358122156 -0.0415153907 -0.0315566217
F2 -198.91777021 -198.34894154 -0.1497080316 -0.1359804779 -0.1784387381 -0.1625330400 -0.1594043337 -0.1441203844