Formula | ZnO4N5H31C46 |
Reduced formula | ZnO4N5H31C46 |
Stoichiometry | AB4C5D31E46 |
Number of species | 5 |
Number of atoms | 87 |
Unique ID | 24 |
Metal center | ZnP |
Anchor group | 2CyanoPropenA |
First side group | Ph |
Second side group | DMP |
Third side group | Ph |
Kohn-Sham HOMO eigenvalue [eV] | -5.060 |
Kohn-Sham LUMO eigenvalue [eV] | -3.624 |
KS gap (KS_LUMO - KS_HOMO) [eV] | 1.436 |
IP [eV] | -6.342 |
EA [eV] | -2.196 |
EA - IP [eV] | 4.146 |
Cond. band - IP [eV] | 2.342 |
Triplet optical gap [eV] | 1.418 |
IP + troiplet [eV] | -4.924 |
Level align. 1 [eV] | 0.195 |
Level align. 2 [eV] | 0.084 |
UsedE1 | 1.417 |
UsedEc | 2.340 |
DSSC | Yes |
GPAW-potential | 0.9.11271 |
GPAW-version | 0.11.0.11694 |
XC | PBE |
DB-screen | 1 |
Energy [eV] | -575.683 |
Maximum force [eV/Å] | 0.042 |
Total magnetic moment [μB] | 0.000 |