Formula | ZnN4F5O8H35C53 |
Reduced formula | ZnN4F5O8H35C53 |
Stoichiometry | AB4C5D8E35F53 |
Number of species | 6 |
Number of atoms | 106 |
Unique ID | 2 |
Metal center | ZnP |
Anchor group | EthynPhA |
First side group | TMP |
Second side group | FPh |
Third side group | TMP |
Kohn-Sham HOMO eigenvalue [eV] | -4.649 |
Kohn-Sham LUMO eigenvalue [eV] | -3.071 |
KS gap (KS_LUMO - KS_HOMO) [eV] | 1.578 |
IP [eV] | -5.851 |
EA [eV] | -1.688 |
EA - IP [eV] | 4.163 |
Cond. band - IP [eV] | 1.851 |
Triplet optical gap [eV] | 1.582 |
IP + troiplet [eV] | -4.269 |
Level align. 1 [eV] | 0.338 |
Level align. 2 [eV] | 0.183 |
UsedE1 | 1.582 |
UsedEc | 1.851 |
DSSC | Yes |
GPAW-potential | 0.9.11271 |
GPAW-version | 0.11.0.11694 |
XC | PBE |
DB-screen | 1 |
Energy [eV] | -683.598 |
Maximum force [eV/Å] | 0.027 |
Total magnetic moment [μB] | 0.000 |