Formula | Se2Si2F4O4N8S8H78C98 |
Reduced formula | SeSiF2O2N4S4H39C49 |
Stoichiometry | ABC2D2E4F4G39H49 |
Number of species | 8 |
Number of atoms | 204 |
Unique ID | 7 |
Packing density | 0.030 |
Dipole moment [Debye] | 9.306 |
HOMO-LUMO gap (B3LYP) [eV] | 2.513 |
HOMO (B3LYP) [eV] | -4.956 |
LUMO (B3LYP) [eV] | -2.443 |
Unit | Dimer |
GS Energy [eV] | -367053.926 |