srDFT_GW/Data/GW20_G0W0HF_cc-pVTZ.dat
2019-10-01 22:09:37 +02:00

21 lines
1.3 KiB
Plaintext

He -24.573986 -4.332952761996177E-003 -4.367285292066149E-003
Ne -21.392601 -1.017434031770507E-002 -1.237501192857272E-002
H2 -16.476374 -2.402157020259353E-003 -2.107925401046684E-003
Li2 -5.340640 -1.219806037655172E-003 -9.189469321955438E-004
LiH -8.161241 -2.396871817327391E-003 -1.906471834909574E-003
FH -16.160205 -9.193394045407836E-003 -1.055712121441577E-002
Ar -15.724452 -9.432698950543493E-003 -9.917887256702562E-003
H2O -12.792285 -7.964433386866181E-003 -8.609859160878598E-003
LiF -11.347032 -9.156128430552175E-003 -1.023522144457205E-002
HCl -12.768911 -8.127298687739534E-003 -8.139069786320107E-003
BeO -9.771943 -7.375651941131686E-003 -7.671408450216024E-003
CO -15.017028 -6.085671631430844E-003 -6.114604754568025E-003
N2 -16.311855 -6.882429009490864E-003 -6.990379135010528E-003
CH4 -14.735306 -4.314678689726500E-003 -4.084839532405210E-003
BH3 -13.637223 -3.500623517491603E-003 -3.146319261905863E-003
NH3 -11.132041 -6.212454270207171E-003 -6.193615297842412E-003
BF -11.299368 -3.534692770204755E-003 -3.143790465788414E-003
BN -11.686957 -6.097549524248309E-003 -5.919998575794232E-003
SH2 -10.485018 -6.689951746641705E-003 -6.331017673845889E-003
F2 -16.295222 -9.820597730836805E-003 -1.151017346079479E-002