Formula ZnN4O5F10H24C50
Reduced formula ZnN4O5F10H24C50
Stoichiometry AB4C5D10E24F50
Number of species 6
Number of atoms 94
Unique ID 12
Metal center ZnP
Anchor group EthynPhA
First side group FPh
Second side group TMP
Third side group FPh
Kohn-Sham HOMO eigenvalue [eV] -4.743
Kohn-Sham LUMO eigenvalue [eV] -3.253
KS gap (KS_LUMO - KS_HOMO) [eV] 1.490
IP [eV] -6.216
EA [eV] -1.875
EA - IP [eV] 4.341
Cond. band - IP [eV] 2.216
Triplet optical gap [eV] 1.606
IP + troiplet [eV] -4.610
Level align. 1 [eV] 0.230
Level align. 2 [eV] 0.104
UsedE1 1.606
UsedEc 2.214
DSSC Yes
GPAW-potential 0.9.11271
GPAW-version 0.11.0.11694
XC PBE
DB-screen 1
Energy [eV] -616.778
Maximum force [eV/Å] 0.035
Total magnetic moment [μB] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 27.204 0.000 0.000 No
2 0.000 27.200 0.000 No
3 0.000 0.000 16.955 No
Lengths [Å] 27.204 27.200 16.955
Angles [°] 90.000 90.000 90.000
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