Formula | ZnN4O11H46C56 |
Reduced formula | ZnN4O11H46C56 |
Stoichiometry | AB4C11D46E56 |
Number of species | 5 |
Number of atoms | 118 |
Unique ID | 1 |
Metal center | ZnP |
Anchor group | EthynPhA |
First side group | TMP |
Second side group | TMP |
Third side group | TMP |
Kohn-Sham HOMO eigenvalue [eV] | -4.533 |
Kohn-Sham LUMO eigenvalue [eV] | -2.805 |
KS gap (KS_LUMO - KS_HOMO) [eV] | 1.728 |
IP [eV] | -5.569 |
EA [eV] | -1.471 |
EA - IP [eV] | 4.097 |
Cond. band - IP [eV] | 1.569 |
Triplet optical gap [eV] | 1.602 |
IP + troiplet [eV] | -3.967 |
Level align. 1 [eV] | 0.399 |
Level align. 2 [eV] | 0.254 |
UsedE1 | 1.602 |
UsedEc | 1.570 |
DSSC | Yes |
GPAW-potential | 0.9.11271 |
GPAW-version | 0.11.0.11694 |
XC | PBE |
DB-screen | 1 |
Energy [eV] | -750.380 |
Maximum force [eV/Å] | 0.049 |
Total magnetic moment [μB] | 0.000 |