Formula ZnN5O8H49C61
Reduced formula ZnN5O8H49C61
Stoichiometry AB5C8D49E61
Number of species 5
Number of atoms 124
Unique ID 17
Metal center ZnP
Anchor group EthynPhA
First side group TMP
Second side group DTA
Third side group TMP
Kohn-Sham HOMO eigenvalue [eV] -4.381
Kohn-Sham LUMO eigenvalue [eV] -3.017
KS gap (KS_LUMO - KS_HOMO) [eV] 1.365
IP [eV] -5.696
EA [eV] -1.698
EA - IP [eV] 3.998
Cond. band - IP [eV] 1.696
Triplet optical gap [eV] 1.500
IP + troiplet [eV] -4.196
Level align. 1 [eV] 0.383
Level align. 2 [eV] 0.226
UsedE1 1.499
UsedEc 1.696
DSSC Yes
GPAW-potential 0.9.11271
GPAW-version 0.11.0.11694
XC PBE
DB-screen 1
Energy [eV] -795.352
Maximum force [eV/Å] 0.048
Total magnetic moment [μB] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 27.203 0.000 0.000 No
2 0.000 27.271 0.000 No
3 0.000 0.000 20.948 No
Lengths [Å] 27.203 27.271 20.948
Angles [°] 90.000 90.000 90.000
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