Formula ZnC56N4O11H46
Reduced formula ZnC56N4O11H46
Stoichiometry AB4C11D46E56
Number of species 5
Number of atoms 118
Unique ID 1
Metal center ZnP
Anchor group EthynPhA
First side group TMP
Second side group TMP
Third side group TMP
Kohn-Sham HOMO eigenvalue [eV] -4.533
Kohn-Sham LUMO eigenvalue [eV] -2.805
KS gap (KS_LUMO - KS_HOMO) [eV] 1.728
IP [eV] -5.569
EA [eV] -1.471
EA - IP [eV] 4.097
Cond. band - IP [eV] 1.569
Triplet optical gap [eV] 1.602
IP + troiplet [eV] -3.967
Level align. 1 [eV] 0.399
Level align. 2 [eV] 0.254
UsedE1 1.602
UsedEc 1.570
DSSC Yes
GPAW-potential 0.9.11271
GPAW-version 0.11.0.11694
XC PBE
DB-screen 1
Energy [eV] -750.380
Maximum force [eV/Å] 0.049
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 27.201 0.000 No
3 0.000 0.000 16.955 No
Lengths [Å] 27.204 27.201 16.955
Angles [°] 90.000 90.000 90.000
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