Formula | ZnC61N4O8H56 |
Reduced formula | ZnC61N4O8H56 |
Stoichiometry | AB4C8D56E61 |
Number of species | 5 |
Number of atoms | 130 |
Unique ID | 5 |
Metal center | ZnP |
Anchor group | EthynPhA |
First side group | TMP |
Second side group | DTBP |
Third side group | TMP |
Kohn-Sham HOMO eigenvalue [eV] | -4.569 |
Kohn-Sham LUMO eigenvalue [eV] | -2.841 |
KS gap (KS_LUMO - KS_HOMO) [eV] | 1.728 |
IP [eV] | -5.699 |
EA [eV] | -1.522 |
EA - IP [eV] | 4.178 |
Cond. band - IP [eV] | 1.699 |
Triplet optical gap [eV] | 1.604 |
IP + troiplet [eV] | -4.096 |
Level align. 1 [eV] | 0.382 |
Level align. 2 [eV] | 0.225 |
UsedE1 | 1.604 |
UsedEc | 1.699 |
DSSC | Yes |
GPAW-potential | 0.9.11271 |
GPAW-version | 0.11.0.11694 |
XC | PBE |
DB-screen | 1 |
Energy [eV] | -814.271 |
Maximum force [eV/Å] | 0.043 |
Total magnetic moment [μB] | 0.000 |