| Formula | ZnO2N5H27C44 |
| Reduced formula | ZnO2N5H27C44 |
| Stoichiometry | AB2C5D27E44 |
| Number of species | 5 |
| Number of atoms | 79 |
| Unique ID | 21 |
| Metal center | ZnP |
| Anchor group | 2CyanoPropenA |
| First side group | Ph |
| Second side group | Ph |
| Third side group | Ph |
| Kohn-Sham HOMO eigenvalue [eV] | -5.004 |
| Kohn-Sham LUMO eigenvalue [eV] | -3.607 |
| KS gap (KS_LUMO - KS_HOMO) [eV] | 1.396 |
| IP [eV] | -6.505 |
| EA [eV] | -2.031 |
| EA - IP [eV] | 4.473 |
| Cond. band - IP [eV] | 2.505 |
| Triplet optical gap [eV] | 1.584 |
| IP + troiplet [eV] | -4.921 |
| Level align. 1 [eV] | 0.154 |
| Level align. 2 [eV] | 0.061 |
| UsedE1 | 1.584 |
| UsedEc | 2.505 |
| DSSC | Yes |
| GPAW-potential | 0.9.11271 |
| GPAW-version | 0.11.0.11694 |
| XC | PBE |
| DB-screen | 1 |
| Energy [eV] | -531.930 |
| Maximum force [eV/Å] | 0.050 |
| Total magnetic moment [μB] | 0.000 |