Formula | ZnO3N4H62C66 |
Reduced formula | ZnO3N4H62C66 |
Stoichiometry | AB3C4D62E66 |
Number of species | 5 |
Number of atoms | 136 |
Unique ID | 13 |
Metal center | ZnP |
Anchor group | EthynPhA |
First side group | DTBP |
Second side group | EthynPhM |
Third side group | DTBP |
Kohn-Sham HOMO eigenvalue [eV] | -4.687 |
Kohn-Sham LUMO eigenvalue [eV] | -3.065 |
KS gap (KS_LUMO - KS_HOMO) [eV] | 1.622 |
IP [eV] | -6.014 |
EA [eV] | -1.735 |
EA - IP [eV] | 4.279 |
Cond. band - IP [eV] | 2.014 |
Triplet optical gap [eV] | 1.484 |
IP + troiplet [eV] | -4.530 |
Level align. 1 [eV] | 0.288 |
Level align. 2 [eV] | 0.143 |
UsedE1 | 1.483 |
UsedEc | 2.013 |
DSSC | Yes |
GPAW-potential | 0.9.11271 |
GPAW-version | 0.11.0.11694 |
XC | PBE |
DB-screen | 1 |
Energy [eV] | -850.605 |
Maximum force [eV/Å] | 0.046 |
Total magnetic moment [μB] | 0.000 |