Formula ZnC44N5O2H27
Reduced formula ZnC44N5O2H27
Stoichiometry AB2C5D27E44
Number of species 5
Number of atoms 79
Unique ID 21
Metal center ZnP
Anchor group 2CyanoPropenA
First side group Ph
Second side group Ph
Third side group Ph
Kohn-Sham HOMO eigenvalue [eV] -5.004
Kohn-Sham LUMO eigenvalue [eV] -3.607
KS gap (KS_LUMO - KS_HOMO) [eV] 1.396
IP [eV] -6.505
EA [eV] -2.031
EA - IP [eV] 4.473
Cond. band - IP [eV] 2.505
Triplet optical gap [eV] 1.584
IP + troiplet [eV] -4.921
Level align. 1 [eV] 0.154
Level align. 2 [eV] 0.061
UsedE1 1.584
UsedEc 2.505
DSSC Yes
GPAW-potential 0.9.11271
GPAW-version 0.11.0.11694
XC PBE
DB-screen 1
Energy [eV] -531.930
Maximum force [eV/Å] 0.050
Total magnetic moment [μB] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 24.821 0.000 0.000 No
2 0.000 24.142 0.000 No
3 0.000 0.000 16.245 No
Lengths [Å] 24.821 24.142 16.245
Angles [°] 90.000 90.000 90.000
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