Formula | ZnN4O5C66H66 |
Reduced formula | ZnN4O5C66H66 |
Stoichiometry | AB4C5D66E66 |
Number of species | 5 |
Number of atoms | 142 |
Unique ID | 10 |
Metal center | ZnP |
Anchor group | EthynPhA |
First side group | DTBP |
Second side group | TMP |
Third side group | DTBP |
Kohn-Sham HOMO eigenvalue [eV] | -4.588 |
Kohn-Sham LUMO eigenvalue [eV] | -2.890 |
KS gap (KS_LUMO - KS_HOMO) [eV] | 1.697 |
IP [eV] | -5.860 |
EA [eV] | -1.566 |
EA - IP [eV] | 4.294 |
Cond. band - IP [eV] | 1.860 |
Triplet optical gap [eV] | 1.601 |
IP + troiplet [eV] | -4.259 |
Level align. 1 [eV] | 0.335 |
Level align. 2 [eV] | 0.180 |
UsedE1 | 1.600 |
UsedEc | 1.859 |
DSSC | Yes |
GPAW-potential | 0.9.11271 |
GPAW-version | 0.11.0.11694 |
XC | PBE |
DB-screen | 1 |
Energy [eV] | -878.220 |
Maximum force [eV/Å] | 0.048 |
Total magnetic moment [μB] | 0.000 |