| Formula | ZnC63N6O2H46 |
| Reduced formula | ZnC63N6O2H46 |
| Stoichiometry | AB2C6D46E63 |
| Number of species | 5 |
| Number of atoms | 118 |
| Unique ID | 16 |
| Metal center | ZnP |
| Anchor group | EthynPhA |
| First side group | DTA |
| Second side group | Ph |
| Third side group | DTA |
| Kohn-Sham HOMO eigenvalue [eV] | -4.435 |
| Kohn-Sham LUMO eigenvalue [eV] | -3.153 |
| KS gap (KS_LUMO - KS_HOMO) [eV] | 1.283 |
| IP [eV] | -5.645 |
| EA [eV] | -1.870 |
| EA - IP [eV] | 3.776 |
| Cond. band - IP [eV] | 1.645 |
| Triplet optical gap [eV] | 1.442 |
| IP + troiplet [eV] | -4.204 |
| Level align. 1 [eV] | 0.399 |
| Level align. 2 [eV] | 0.242 |
| UsedE1 | 1.442 |
| UsedEc | 1.645 |
| DSSC | Yes |
| GPAW-potential | 0.9.11271 |
| GPAW-version | 0.11.0.11694 |
| XC | PBE |
| DB-screen | 1 |
| Energy [eV] | -774.603 |
| Maximum force [eV/Å] | 0.047 |
| Total magnetic moment [μB] | 0.000 |