Formula ZnC56N4O9H42
Reduced formula ZnC56N4O9H42
Stoichiometry AB4C9D42E56
Number of species 5
Number of atoms 112
Unique ID 3
Metal center ZnP
Anchor group EthynPhA
First side group TMP
Second side group EthynPhM
Third side group TMP
Kohn-Sham HOMO eigenvalue [eV] -4.584
Kohn-Sham LUMO eigenvalue [eV] -2.974
KS gap (KS_LUMO - KS_HOMO) [eV] 1.610
IP [eV] -5.683
EA [eV] -1.627
EA - IP [eV] 4.056
Cond. band - IP [eV] 1.683
Triplet optical gap [eV] 1.490
IP + troiplet [eV] -4.193
Level align. 1 [eV] 0.387
Level align. 2 [eV] 0.230
UsedE1 1.490
UsedEc 1.682
DSSC Yes
GPAW-potential 0.9.11271
GPAW-version 0.11.0.11694
XC PBE
DB-screen 1
Energy [eV] -722.789
Maximum force [eV/Å] 0.044
Total magnetic moment [μB] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 29.232 0.000 0.000 No
2 0.000 29.227 0.000 No
3 0.000 0.000 16.955 No
Lengths [Å] 29.232 29.227 16.955
Angles [°] 90.000 90.000 90.000
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