Formula | ZnO2N4F5H23C47 |
Reduced formula | ZnO2N4F5H23C47 |
Stoichiometry | AB2C4D5E23F47 |
Number of species | 6 |
Number of atoms | 82 |
Unique ID | 19 |
Metal center | ZnP |
Anchor group | EthynPhA |
First side group | Ph |
Second side group | FPh |
Third side group | Ph |
Kohn-Sham HOMO eigenvalue [eV] | -5.016 |
Kohn-Sham LUMO eigenvalue [eV] | -3.253 |
KS gap (KS_LUMO - KS_HOMO) [eV] | 1.763 |
IP [eV] | -6.488 |
EA [eV] | -1.824 |
EA - IP [eV] | 4.664 |
Cond. band - IP [eV] | 2.488 |
Triplet optical gap [eV] | 1.600 |
IP + troiplet [eV] | -4.888 |
Level align. 1 [eV] | 0.158 |
Level align. 2 [eV] | 0.063 |
UsedE1 | 1.600 |
UsedEc | 2.490 |
DSSC | Yes |
GPAW-potential | 0.9.11271 |
GPAW-version | 0.11.0.11694 |
XC | PBE |
DB-screen | 1 |
Energy [eV] | -552.608 |
Maximum force [eV/Å] | 0.048 |
Total magnetic moment [μB] | 0.000 |