Formula ZnO2N4F10H18C47
Reduced formula ZnO2N4F10H18C47
Stoichiometry AB2C4D10E18F47
Number of species 6
Number of atoms 82
Unique ID 7
Metal center ZnP
Anchor group EthynPhA
First side group FPh
Second side group Ph
Third side group FPh
Kohn-Sham HOMO eigenvalue [eV] -5.190
Kohn-Sham LUMO eigenvalue [eV] -3.346
KS gap (KS_LUMO - KS_HOMO) [eV] 1.844
IP [eV] -6.649
EA [eV] -1.938
EA - IP [eV] 4.712
Cond. band - IP [eV] 2.649
Triplet optical gap [eV] 1.637
IP + troiplet [eV] -5.012
Level align. 1 [eV] 0.119
Level align. 2 [eV] 0.045
UsedE1 1.638
UsedEc 2.650
DSSC Yes
GPAW-potential 0.9.11271
GPAW-version 0.11.0.11694
XC PBE
DB-screen 1
Energy [eV] -551.077
Maximum force [eV/Å] 0.041
Total magnetic moment [μB] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 26.128 0.000 0.000 No
2 0.000 26.125 0.000 No
3 0.000 0.000 15.084 No
Lengths [Å] 26.128 26.125 15.084
Angles [°] 90.000 90.000 90.000
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