Formula | ZnO2N6H46C63 |
Reduced formula | ZnO2N6H46C63 |
Stoichiometry | AB2C6D46E63 |
Number of species | 5 |
Number of atoms | 118 |
Unique ID | 16 |
Metal center | ZnP |
Anchor group | EthynPhA |
First side group | DTA |
Second side group | Ph |
Third side group | DTA |
Kohn-Sham HOMO eigenvalue [eV] | -4.435 |
Kohn-Sham LUMO eigenvalue [eV] | -3.153 |
KS gap (KS_LUMO - KS_HOMO) [eV] | 1.283 |
IP [eV] | -5.645 |
EA [eV] | -1.870 |
EA - IP [eV] | 3.776 |
Cond. band - IP [eV] | 1.645 |
Triplet optical gap [eV] | 1.442 |
IP + troiplet [eV] | -4.204 |
Level align. 1 [eV] | 0.399 |
Level align. 2 [eV] | 0.242 |
UsedE1 | 1.442 |
UsedEc | 1.645 |
DSSC | Yes |
GPAW-potential | 0.9.11271 |
GPAW-version | 0.11.0.11694 |
XC | PBE |
DB-screen | 1 |
Energy [eV] | -774.603 |
Maximum force [eV/Å] | 0.047 |
Total magnetic moment [μB] | 0.000 |