Formula ZnO2N6H46C63
Reduced formula ZnO2N6H46C63
Stoichiometry AB2C6D46E63
Number of species 5
Number of atoms 118
Unique ID 16
Metal center ZnP
Anchor group EthynPhA
First side group DTA
Second side group Ph
Third side group DTA
Kohn-Sham HOMO eigenvalue [eV] -4.435
Kohn-Sham LUMO eigenvalue [eV] -3.153
KS gap (KS_LUMO - KS_HOMO) [eV] 1.283
IP [eV] -5.645
EA [eV] -1.870
EA - IP [eV] 3.776
Cond. band - IP [eV] 1.645
Triplet optical gap [eV] 1.442
IP + troiplet [eV] -4.204
Level align. 1 [eV] 0.399
Level align. 2 [eV] 0.242
UsedE1 1.442
UsedEc 1.645
DSSC Yes
GPAW-potential 0.9.11271
GPAW-version 0.11.0.11694
XC PBE
DB-screen 1
Energy [eV] -774.603
Maximum force [eV/Å] 0.047
Total magnetic moment [μB] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 27.136 0.000 0.000 No
2 0.000 27.251 0.000 No
3 0.000 0.000 21.118 No
Lengths [Å] 27.136 27.251 21.118
Angles [°] 90.000 90.000 90.000
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