Formula | ZnN4O4H64C65 |
Reduced formula | ZnN4O4H64C65 |
Stoichiometry | AB4C4D64E65 |
Number of species | 5 |
Number of atoms | 138 |
Unique ID | 6 |
Metal center | ZnP |
Anchor group | EthynPhA |
First side group | DTBP |
Second side group | DMP |
Third side group | DTBP |
Kohn-Sham HOMO eigenvalue [eV] | -4.739 |
Kohn-Sham LUMO eigenvalue [eV] | -2.992 |
KS gap (KS_LUMO - KS_HOMO) [eV] | 1.747 |
IP [eV] | -6.057 |
EA [eV] | -1.659 |
EA - IP [eV] | 4.398 |
Cond. band - IP [eV] | 2.057 |
Triplet optical gap [eV] | 1.582 |
IP + troiplet [eV] | -4.475 |
Level align. 1 [eV] | 0.275 |
Level align. 2 [eV] | 0.134 |
UsedE1 | 1.582 |
UsedEc | 2.056 |
DSSC | Yes |
GPAW-potential | 0.9.11271 |
GPAW-version | 0.11.0.11694 |
XC | PBE |
DB-screen | 1 |
Energy [eV] | -856.592 |
Maximum force [eV/Å] | 0.040 |
Total magnetic moment [μB] | 0.000 |