Formula | ZnC50N4O3H30 |
Reduced formula | ZnC50N4O3H30 |
Stoichiometry | AB3C4D30E50 |
Number of species | 5 |
Number of atoms | 88 |
Unique ID | 22 |
Metal center | ZnP |
Anchor group | EthynPhA |
First side group | Ph |
Second side group | EthynPhM |
Third side group | Ph |
Kohn-Sham HOMO eigenvalue [eV] | -4.778 |
Kohn-Sham LUMO eigenvalue [eV] | -3.152 |
KS gap (KS_LUMO - KS_HOMO) [eV] | 1.626 |
IP [eV] | -6.142 |
EA [eV] | -1.755 |
EA - IP [eV] | 4.387 |
Cond. band - IP [eV] | 2.142 |
Triplet optical gap [eV] | 1.488 |
IP + troiplet [eV] | -4.654 |
Level align. 1 [eV] | 0.250 |
Level align. 2 [eV] | 0.117 |
UsedE1 | 1.487 |
UsedEc | 2.142 |
DSSC | Yes |
GPAW-potential | 0.9.11271 |
GPAW-version | 0.11.0.11694 |
XC | PBE |
DB-screen | 1 |
Energy [eV] | -592.007 |
Maximum force [eV/Å] | 0.048 |
Total magnetic moment [μB] | 0.000 |