| Formula | ZnC46N5O4H31 |
| Reduced formula | ZnC46N5O4H31 |
| Stoichiometry | AB4C5D31E46 |
| Number of species | 5 |
| Number of atoms | 87 |
| Unique ID | 24 |
| Metal center | ZnP |
| Anchor group | 2CyanoPropenA |
| First side group | Ph |
| Second side group | DMP |
| Third side group | Ph |
| Kohn-Sham HOMO eigenvalue [eV] | -5.060 |
| Kohn-Sham LUMO eigenvalue [eV] | -3.624 |
| KS gap (KS_LUMO - KS_HOMO) [eV] | 1.436 |
| IP [eV] | -6.342 |
| EA [eV] | -2.196 |
| EA - IP [eV] | 4.146 |
| Cond. band - IP [eV] | 2.342 |
| Triplet optical gap [eV] | 1.418 |
| IP + troiplet [eV] | -4.924 |
| Level align. 1 [eV] | 0.195 |
| Level align. 2 [eV] | 0.084 |
| UsedE1 | 1.417 |
| UsedEc | 2.340 |
| DSSC | Yes |
| GPAW-potential | 0.9.11271 |
| GPAW-version | 0.11.0.11694 |
| XC | PBE |
| DB-screen | 1 |
| Energy [eV] | -575.683 |
| Maximum force [eV/Å] | 0.042 |
| Total magnetic moment [μB] | 0.000 |