Formula ZnO4N5H31C46
Reduced formula ZnO4N5H31C46
Stoichiometry AB4C5D31E46
Number of species 5
Number of atoms 87
Unique ID 24
Metal center ZnP
Anchor group 2CyanoPropenA
First side group Ph
Second side group DMP
Third side group Ph
Kohn-Sham HOMO eigenvalue [eV] -5.060
Kohn-Sham LUMO eigenvalue [eV] -3.624
KS gap (KS_LUMO - KS_HOMO) [eV] 1.436
IP [eV] -6.342
EA [eV] -2.196
EA - IP [eV] 4.146
Cond. band - IP [eV] 2.342
Triplet optical gap [eV] 1.418
IP + troiplet [eV] -4.924
Level align. 1 [eV] 0.195
Level align. 2 [eV] 0.084
UsedE1 1.417
UsedEc 2.340
DSSC Yes
GPAW-potential 0.9.11271
GPAW-version 0.11.0.11694
XC PBE
DB-screen 1
Energy [eV] -575.683
Maximum force [eV/Å] 0.042
Total magnetic moment [μB] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 24.821 0.000 0.000 No
2 0.000 24.142 0.000 No
3 0.000 0.000 17.488 No
Lengths [Å] 24.821 24.142 17.488
Angles [°] 90.000 90.000 90.000
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