| Formula | ZnC55N4O2F10H34 |
| Reduced formula | ZnC55N4O2F10H34 |
| Stoichiometry | AB2C4D10E34F55 |
| Number of species | 6 |
| Number of atoms | 106 |
| Unique ID | 14 |
| Metal center | ZnP |
| Anchor group | EthynPhA |
| First side group | FPh |
| Second side group | DTBP |
| Third side group | FPh |
| Kohn-Sham HOMO eigenvalue [eV] | -5.139 |
| Kohn-Sham LUMO eigenvalue [eV] | -3.301 |
| KS gap (KS_LUMO - KS_HOMO) [eV] | 1.838 |
| IP [eV] | -6.553 |
| EA [eV] | -1.940 |
| EA - IP [eV] | 4.613 |
| Cond. band - IP [eV] | 2.553 |
| Triplet optical gap [eV] | 1.630 |
| IP + troiplet [eV] | -4.923 |
| Level align. 1 [eV] | 0.143 |
| Level align. 2 [eV] | 0.056 |
| UsedE1 | 1.629 |
| UsedEc | 2.551 |
| DSSC | Yes |
| GPAW-potential | 0.9.11271 |
| GPAW-version | 0.11.0.11694 |
| XC | PBE |
| DB-screen | 1 |
| Energy [eV] | -680.640 |
| Maximum force [eV/Å] | 0.044 |
| Total magnetic moment [μB] | 0.000 |