Formula | ZnO4N6H50C65 |
Reduced formula | ZnO4N6H50C65 |
Stoichiometry | AB4C6D50E65 |
Number of species | 5 |
Number of atoms | 126 |
Unique ID | 23 |
Metal center | ZnP |
Anchor group | EthynPhA |
First side group | DTA |
Second side group | DMP |
Third side group | DTA |
Kohn-Sham HOMO eigenvalue [eV] | -4.431 |
Kohn-Sham LUMO eigenvalue [eV] | -3.167 |
KS gap (KS_LUMO - KS_HOMO) [eV] | 1.264 |
IP [eV] | -5.587 |
EA [eV] | -1.885 |
EA - IP [eV] | 3.702 |
Cond. band - IP [eV] | 1.587 |
Triplet optical gap [eV] | 1.413 |
IP + troiplet [eV] | -4.175 |
Level align. 1 [eV] | 0.411 |
Level align. 2 [eV] | 0.259 |
UsedE1 | 1.412 |
UsedEc | 1.588 |
DSSC | Yes |
GPAW-potential | 0.9.11271 |
GPAW-version | 0.11.0.11694 |
XC | PBE |
DB-screen | 1 |
Energy [eV] | -818.393 |
Maximum force [eV/Å] | 0.049 |
Total magnetic moment [μB] | 0.000 |