Formula | ZnC49N4O4F10H22 |
Reduced formula | ZnC49N4O4F10H22 |
Stoichiometry | AB4C4D10E22F49 |
Number of species | 6 |
Number of atoms | 90 |
Unique ID | 8 |
Metal center | ZnP |
Anchor group | EthynPhA |
First side group | FPh |
Second side group | DMP |
Third side group | FPh |
Kohn-Sham HOMO eigenvalue [eV] | -5.119 |
Kohn-Sham LUMO eigenvalue [eV] | -3.347 |
KS gap (KS_LUMO - KS_HOMO) [eV] | 1.772 |
IP [eV] | -6.448 |
EA [eV] | -1.961 |
EA - IP [eV] | 4.487 |
Cond. band - IP [eV] | 2.448 |
Triplet optical gap [eV] | 1.616 |
IP + troiplet [eV] | -4.832 |
Level align. 1 [eV] | 0.167 |
Level align. 2 [eV] | 0.068 |
UsedE1 | 1.617 |
UsedEc | 2.451 |
DSSC | Yes |
GPAW-potential | 0.9.11271 |
GPAW-version | 0.11.0.11694 |
XC | PBE |
DB-screen | 1 |
Energy [eV] | -594.865 |
Maximum force [eV/Å] | 0.044 |
Total magnetic moment [μB] | 0.000 |