Formula | ZnC61N5O8H49 |
Reduced formula | ZnC61N5O8H49 |
Stoichiometry | AB5C8D49E61 |
Number of species | 5 |
Number of atoms | 124 |
Unique ID | 17 |
Metal center | ZnP |
Anchor group | EthynPhA |
First side group | TMP |
Second side group | DTA |
Third side group | TMP |
Kohn-Sham HOMO eigenvalue [eV] | -4.381 |
Kohn-Sham LUMO eigenvalue [eV] | -3.017 |
KS gap (KS_LUMO - KS_HOMO) [eV] | 1.365 |
IP [eV] | -5.696 |
EA [eV] | -1.698 |
EA - IP [eV] | 3.998 |
Cond. band - IP [eV] | 1.696 |
Triplet optical gap [eV] | 1.500 |
IP + troiplet [eV] | -4.196 |
Level align. 1 [eV] | 0.383 |
Level align. 2 [eV] | 0.226 |
UsedE1 | 1.499 |
UsedEc | 1.696 |
DSSC | Yes |
GPAW-potential | 0.9.11271 |
GPAW-version | 0.11.0.11694 |
XC | PBE |
DB-screen | 1 |
Energy [eV] | -795.352 |
Maximum force [eV/Å] | 0.048 |
Total magnetic moment [μB] | 0.000 |