Formula | ZnO2N4C71H76 |
Reduced formula | ZnO2N4C71H76 |
Stoichiometry | AB2C4D71E76 |
Number of species | 5 |
Number of atoms | 154 |
Unique ID | 9 |
Metal center | ZnP |
Anchor group | EthynPhA |
First side group | DTBP |
Second side group | DTBP |
Third side group | DTBP |
Kohn-Sham HOMO eigenvalue [eV] | -4.705 |
Kohn-Sham LUMO eigenvalue [eV] | -2.937 |
KS gap (KS_LUMO - KS_HOMO) [eV] | 1.768 |
IP [eV] | -6.097 |
EA [eV] | -1.617 |
EA - IP [eV] | 4.480 |
Cond. band - IP [eV] | 2.097 |
Triplet optical gap [eV] | 1.600 |
IP + troiplet [eV] | -4.497 |
Level align. 1 [eV] | 0.263 |
Level align. 2 [eV] | 0.125 |
UsedE1 | 1.600 |
UsedEc | 2.098 |
DSSC | Yes |
GPAW-potential | 0.9.11271 |
GPAW-version | 0.11.0.11694 |
XC | PBE |
DB-screen | 1 |
Energy [eV] | -942.177 |
Maximum force [eV/Å] | 0.047 |
Total magnetic moment [μB] | 0.000 |