| Formula | ZnO4N6H50C65 |
| Reduced formula | ZnO4N6H50C65 |
| Stoichiometry | AB4C6D50E65 |
| Number of species | 5 |
| Number of atoms | 126 |
| Unique ID | 23 |
| Metal center | ZnP |
| Anchor group | EthynPhA |
| First side group | DTA |
| Second side group | DMP |
| Third side group | DTA |
| Kohn-Sham HOMO eigenvalue [eV] | -4.431 |
| Kohn-Sham LUMO eigenvalue [eV] | -3.167 |
| KS gap (KS_LUMO - KS_HOMO) [eV] | 1.264 |
| IP [eV] | -5.587 |
| EA [eV] | -1.885 |
| EA - IP [eV] | 3.702 |
| Cond. band - IP [eV] | 1.587 |
| Triplet optical gap [eV] | 1.413 |
| IP + troiplet [eV] | -4.175 |
| Level align. 1 [eV] | 0.411 |
| Level align. 2 [eV] | 0.259 |
| UsedE1 | 1.412 |
| UsedEc | 1.588 |
| DSSC | Yes |
| GPAW-potential | 0.9.11271 |
| GPAW-version | 0.11.0.11694 |
| XC | PBE |
| DB-screen | 1 |
| Energy [eV] | -818.393 |
| Maximum force [eV/Å] | 0.049 |
| Total magnetic moment [μB] | 0.000 |