Formula ZnO3N4H30C50
Reduced formula ZnO3N4H30C50
Stoichiometry AB3C4D30E50
Number of species 5
Number of atoms 88
Unique ID 22
Metal center ZnP
Anchor group EthynPhA
First side group Ph
Second side group EthynPhM
Third side group Ph
Kohn-Sham HOMO eigenvalue [eV] -4.778
Kohn-Sham LUMO eigenvalue [eV] -3.152
KS gap (KS_LUMO - KS_HOMO) [eV] 1.626
IP [eV] -6.142
EA [eV] -1.755
EA - IP [eV] 4.387
Cond. band - IP [eV] 2.142
Triplet optical gap [eV] 1.488
IP + troiplet [eV] -4.654
Level align. 1 [eV] 0.250
Level align. 2 [eV] 0.117
UsedE1 1.487
UsedEc 2.142
DSSC Yes
GPAW-potential 0.9.11271
GPAW-version 0.11.0.11694
XC PBE
DB-screen 1
Energy [eV] -592.007
Maximum force [eV/Å] 0.048
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 15.084 No
Lengths [Å] 29.232 29.227 15.084
Angles [°] 90.000 90.000 90.000
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