| Formula | ZnO2N4F5H55C63 |
| Reduced formula | ZnO2N4F5H55C63 |
| Stoichiometry | AB2C4D5E55F63 |
| Number of species | 6 |
| Number of atoms | 130 |
| Unique ID | 11 |
| Metal center | ZnP |
| Anchor group | EthynPhA |
| First side group | DTBP |
| Second side group | FPh |
| Third side group | DTBP |
| Kohn-Sham HOMO eigenvalue [eV] | -4.922 |
| Kohn-Sham LUMO eigenvalue [eV] | -3.166 |
| KS gap (KS_LUMO - KS_HOMO) [eV] | 1.756 |
| IP [eV] | -6.330 |
| EA [eV] | -1.796 |
| EA - IP [eV] | 4.534 |
| Cond. band - IP [eV] | 2.330 |
| Triplet optical gap [eV] | 1.596 |
| IP + troiplet [eV] | -4.733 |
| Level align. 1 [eV] | 0.198 |
| Level align. 2 [eV] | 0.085 |
| UsedE1 | 1.596 |
| UsedEc | 2.331 |
| DSSC | Yes |
| GPAW-potential | 0.9.11271 |
| GPAW-version | 0.11.0.11694 |
| XC | PBE |
| DB-screen | 1 |
| Energy [eV] | -811.402 |
| Maximum force [eV/Å] | 0.046 |
| Total magnetic moment [μB] | 0.000 |