Formula Se2Si2F4N6O6S6H68C86
Reduced formula SeSiF2N3O3S3H34C43
Stoichiometry ABC2D3E3F3G34H43
Number of species 8
Number of atoms 180
Unique ID 6
Packing density 0.034
Dipole moment [Debye] 5.711
HOMO-LUMO gap (B3LYP) [eV] 2.652
HOMO (B3LYP) [eV] -5.098
LUMO (B3LYP) [eV] -2.447
Unit Dimer
GS Energy [eV] -333885.936
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 37.076 0.000 0.000 No
2 0.000 14.002 0.000 No
3 0.000 0.000 13.029 No
Lengths [Å] 37.076 14.002 13.029
Angles [°] 90.000 90.000 90.000
This work is licensed under a Creative Commons Attribution-ShareAlike 4.0 International License.
Creative Commons License