Formula | ZnN4O9H42C56 |
Reduced formula | ZnN4O9H42C56 |
Stoichiometry | AB4C9D42E56 |
Number of species | 5 |
Number of atoms | 112 |
Unique ID | 3 |
Metal center | ZnP |
Anchor group | EthynPhA |
First side group | TMP |
Second side group | EthynPhM |
Third side group | TMP |
Kohn-Sham HOMO eigenvalue [eV] | -4.584 |
Kohn-Sham LUMO eigenvalue [eV] | -2.974 |
KS gap (KS_LUMO - KS_HOMO) [eV] | 1.610 |
IP [eV] | -5.683 |
EA [eV] | -1.627 |
EA - IP [eV] | 4.056 |
Cond. band - IP [eV] | 1.683 |
Triplet optical gap [eV] | 1.490 |
IP + troiplet [eV] | -4.193 |
Level align. 1 [eV] | 0.387 |
Level align. 2 [eV] | 0.230 |
UsedE1 | 1.490 |
UsedEc | 1.682 |
DSSC | Yes |
GPAW-potential | 0.9.11271 |
GPAW-version | 0.11.0.11694 |
XC | PBE |
DB-screen | 1 |
Energy [eV] | -722.789 |
Maximum force [eV/Å] | 0.044 |
Total magnetic moment [μB] | 0.000 |