Formula ZnN4O5C66H66
Reduced formula ZnN4O5C66H66
Stoichiometry AB4C5D66E66
Number of species 5
Number of atoms 142
Unique ID 10
Metal center ZnP
Anchor group EthynPhA
First side group DTBP
Second side group TMP
Third side group DTBP
Kohn-Sham HOMO eigenvalue [eV] -4.588
Kohn-Sham LUMO eigenvalue [eV] -2.890
KS gap (KS_LUMO - KS_HOMO) [eV] 1.697
IP [eV] -5.860
EA [eV] -1.566
EA - IP [eV] 4.294
Cond. band - IP [eV] 1.860
Triplet optical gap [eV] 1.601
IP + troiplet [eV] -4.259
Level align. 1 [eV] 0.335
Level align. 2 [eV] 0.180
UsedE1 1.600
UsedEc 1.859
DSSC Yes
GPAW-potential 0.9.11271
GPAW-version 0.11.0.11694
XC PBE
DB-screen 1
Energy [eV] -878.220
Maximum force [eV/Å] 0.048
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 19.316 No
Lengths [Å] 27.204 27.200 19.316
Angles [°] 90.000 90.000 90.000
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