Formula ZnO4N6H50C65
Reduced formula ZnO4N6H50C65
Stoichiometry AB4C6D50E65
Number of species 5
Number of atoms 126
Unique ID 23
Metal center ZnP
Anchor group EthynPhA
First side group DTA
Second side group DMP
Third side group DTA
Kohn-Sham HOMO eigenvalue [eV] -4.431
Kohn-Sham LUMO eigenvalue [eV] -3.167
KS gap (KS_LUMO - KS_HOMO) [eV] 1.264
IP [eV] -5.587
EA [eV] -1.885
EA - IP [eV] 3.702
Cond. band - IP [eV] 1.587
Triplet optical gap [eV] 1.413
IP + troiplet [eV] -4.175
Level align. 1 [eV] 0.411
Level align. 2 [eV] 0.259
UsedE1 1.412
UsedEc 1.588
DSSC Yes
GPAW-potential 0.9.11271
GPAW-version 0.11.0.11694
XC PBE
DB-screen 1
Energy [eV] -818.393
Maximum force [eV/Å] 0.049
Total magnetic moment [μB] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 27.136 0.000 0.000 No
2 0.000 27.251 0.000 No
3 0.000 0.000 21.118 No
Lengths [Å] 27.136 27.251 21.118
Angles [°] 90.000 90.000 90.000
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