| Formula | ZnN4O9H42C56 |
| Reduced formula | ZnN4O9H42C56 |
| Stoichiometry | AB4C9D42E56 |
| Number of species | 5 |
| Number of atoms | 112 |
| Unique ID | 3 |
| Metal center | ZnP |
| Anchor group | EthynPhA |
| First side group | TMP |
| Second side group | EthynPhM |
| Third side group | TMP |
| Kohn-Sham HOMO eigenvalue [eV] | -4.584 |
| Kohn-Sham LUMO eigenvalue [eV] | -2.974 |
| KS gap (KS_LUMO - KS_HOMO) [eV] | 1.610 |
| IP [eV] | -5.683 |
| EA [eV] | -1.627 |
| EA - IP [eV] | 4.056 |
| Cond. band - IP [eV] | 1.683 |
| Triplet optical gap [eV] | 1.490 |
| IP + troiplet [eV] | -4.193 |
| Level align. 1 [eV] | 0.387 |
| Level align. 2 [eV] | 0.230 |
| UsedE1 | 1.490 |
| UsedEc | 1.682 |
| DSSC | Yes |
| GPAW-potential | 0.9.11271 |
| GPAW-version | 0.11.0.11694 |
| XC | PBE |
| DB-screen | 1 |
| Energy [eV] | -722.789 |
| Maximum force [eV/Å] | 0.044 |
| Total magnetic moment [μB] | 0.000 |