tutorials/LAMMPS/KMC_Thiophene/QC_FILES/thiophene_h.xyz - votca-xtp (debian/2021.1-1)

Tree @debian/2021.1-1 (Download .tar.gz)

..
electrom_opt
GS_opt
hole_opt
REORG
thiophene_e.xyz
thiophene_h.xyz
thiophene_n.xyz

thiophene_h.xyz @debian/2021.1-1 — raw · history · blame

9
Coordinates from ORCA-job system
  C   11.78282594829233     10.81649346386566      9.87180433161099
  C   10.45899449417260     11.19904222317435      9.52727451754626
  S   9.29339360574428     10.31048075143597     10.31744739220619
  C   10.45105888682616      9.41870283236093     11.11558724151590
  C   11.77813220207481      9.79775715595355     10.78064743051664
  H   12.65976618436687     11.28894997108439      9.45231813281897
  H   10.19045646721663     11.98158554391282      8.82831650205907
  H   10.17489818126792      8.63671660483904     11.81219735590970
  H   12.65077403003839      9.32267145337330     11.20610709581628