Formula ZnN4O4H64C65
Reduced formula ZnN4O4H64C65
Stoichiometry AB4C4D64E65
Number of species 5
Number of atoms 138
Unique ID 6
Metal center ZnP
Anchor group EthynPhA
First side group DTBP
Second side group DMP
Third side group DTBP
Kohn-Sham HOMO eigenvalue [eV] -4.739
Kohn-Sham LUMO eigenvalue [eV] -2.992
KS gap (KS_LUMO - KS_HOMO) [eV] 1.747
IP [eV] -6.057
EA [eV] -1.659
EA - IP [eV] 4.398
Cond. band - IP [eV] 2.057
Triplet optical gap [eV] 1.582
IP + troiplet [eV] -4.475
Level align. 1 [eV] 0.275
Level align. 2 [eV] 0.134
UsedE1 1.582
UsedEc 2.056
DSSC Yes
GPAW-potential 0.9.11271
GPAW-version 0.11.0.11694
XC PBE
DB-screen 1
Energy [eV] -856.592
Maximum force [eV/Å] 0.040
Total magnetic moment [μB] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 27.183 0.000 0.000 No
2 0.000 27.188 0.000 No
3 0.000 0.000 19.316 No
Lengths [Å] 27.183 27.188 19.316
Angles [°] 90.000 90.000 90.000
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