Formula ZnN4O4F10H22C49
Reduced formula ZnN4O4F10H22C49
Stoichiometry AB4C4D10E22F49
Number of species 6
Number of atoms 90
Unique ID 8
Metal center ZnP
Anchor group EthynPhA
First side group FPh
Second side group DMP
Third side group FPh
Kohn-Sham HOMO eigenvalue [eV] -5.119
Kohn-Sham LUMO eigenvalue [eV] -3.347
KS gap (KS_LUMO - KS_HOMO) [eV] 1.772
IP [eV] -6.448
EA [eV] -1.961
EA - IP [eV] 4.487
Cond. band - IP [eV] 2.448
Triplet optical gap [eV] 1.616
IP + troiplet [eV] -4.832
Level align. 1 [eV] 0.167
Level align. 2 [eV] 0.068
UsedE1 1.617
UsedEc 2.451
DSSC Yes
GPAW-potential 0.9.11271
GPAW-version 0.11.0.11694
XC PBE
DB-screen 1
Energy [eV] -594.865
Maximum force [eV/Å] 0.044
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 16.954 No
Lengths [Å] 26.128 26.125 16.954
Angles [°] 90.000 90.000 90.000
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