| Formula | ZnO2N5H69C75 |
| Reduced formula | ZnO2N5H69C75 |
| Stoichiometry | AB2C5D69E75 |
| Number of species | 5 |
| Number of atoms | 152 |
| Unique ID | 25 |
| Metal center | ZnP |
| Anchor group | EthynPhA |
| First side group | DTBP |
| Second side group | TPA |
| Third side group | DTBP |
| Kohn-Sham HOMO eigenvalue [eV] | -4.499 |
| Kohn-Sham LUMO eigenvalue [eV] | -2.991 |
| KS gap (KS_LUMO - KS_HOMO) [eV] | 1.509 |
| IP [eV] | -5.716 |
| EA [eV] | -1.708 |
| EA - IP [eV] | 4.008 |
| Cond. band - IP [eV] | 1.716 |
| Triplet optical gap [eV] | 1.504 |
| IP + troiplet [eV] | -4.212 |
| Level align. 1 [eV] | 0.378 |
| Level align. 2 [eV] | 0.221 |
| UsedE1 | 1.505 |
| UsedEc | 1.715 |
| DSSC | Yes |
| GPAW-potential | 0.9.11271 |
| GPAW-version | 0.11.0.11694 |
| XC | PBE |
| DB-screen | 1 |
| Energy [eV] | -957.572 |
| Maximum force [eV/Å] | 0.050 |
| Total magnetic moment [μB] | 0.000 |