Formula | ZnO2N4H13F15C47 |
Reduced formula | ZnO2N4H13F15C47 |
Stoichiometry | AB2C4D13E15F47 |
Number of species | 6 |
Number of atoms | 82 |
Unique ID | 15 |
Metal center | ZnP |
Anchor group | EthynPhA |
First side group | FPh |
Second side group | FPh |
Third side group | FPh |
Kohn-Sham HOMO eigenvalue [eV] | -5.360 |
Kohn-Sham LUMO eigenvalue [eV] | -3.524 |
KS gap (KS_LUMO - KS_HOMO) [eV] | 1.835 |
IP [eV] | -6.814 |
EA [eV] | -2.089 |
EA - IP [eV] | 4.725 |
Cond. band - IP [eV] | 2.814 |
Triplet optical gap [eV] | 1.643 |
IP + troiplet [eV] | -5.171 |
Level align. 1 [eV] | 0.085 |
Level align. 2 [eV] | 0.030 |
UsedE1 | 1.642 |
UsedEc | 2.812 |
DSSC | Yes |
GPAW-potential | 0.9.11271 |
GPAW-version | 0.11.0.11694 |
XC | PBE |
DB-screen | 1 |
Energy [eV] | -549.514 |
Maximum force [eV/Å] | 0.048 |
Total magnetic moment [μB] | 0.000 |