Formula | ZnO2N4F10H34C55 |
Reduced formula | ZnO2N4F10H34C55 |
Stoichiometry | AB2C4D10E34F55 |
Number of species | 6 |
Number of atoms | 106 |
Unique ID | 14 |
Metal center | ZnP |
Anchor group | EthynPhA |
First side group | FPh |
Second side group | DTBP |
Third side group | FPh |
Kohn-Sham HOMO eigenvalue [eV] | -5.139 |
Kohn-Sham LUMO eigenvalue [eV] | -3.301 |
KS gap (KS_LUMO - KS_HOMO) [eV] | 1.838 |
IP [eV] | -6.553 |
EA [eV] | -1.940 |
EA - IP [eV] | 4.613 |
Cond. band - IP [eV] | 2.553 |
Triplet optical gap [eV] | 1.630 |
IP + troiplet [eV] | -4.923 |
Level align. 1 [eV] | 0.143 |
Level align. 2 [eV] | 0.056 |
UsedE1 | 1.629 |
UsedEc | 2.551 |
DSSC | Yes |
GPAW-potential | 0.9.11271 |
GPAW-version | 0.11.0.11694 |
XC | PBE |
DB-screen | 1 |
Energy [eV] | -680.640 |
Maximum force [eV/Å] | 0.044 |
Total magnetic moment [μB] | 0.000 |