Formula ZnN4F5O8H35C53
Reduced formula ZnN4F5O8H35C53
Stoichiometry AB4C5D8E35F53
Number of species 6
Number of atoms 106
Unique ID 2
Metal center ZnP
Anchor group EthynPhA
First side group TMP
Second side group FPh
Third side group TMP
Kohn-Sham HOMO eigenvalue [eV] -4.649
Kohn-Sham LUMO eigenvalue [eV] -3.071
KS gap (KS_LUMO - KS_HOMO) [eV] 1.578
IP [eV] -5.851
EA [eV] -1.688
EA - IP [eV] 4.163
Cond. band - IP [eV] 1.851
Triplet optical gap [eV] 1.582
IP + troiplet [eV] -4.269
Level align. 1 [eV] 0.338
Level align. 2 [eV] 0.183
UsedE1 1.582
UsedEc 1.851
DSSC Yes
GPAW-potential 0.9.11271
GPAW-version 0.11.0.11694
XC PBE
DB-screen 1
Energy [eV] -683.598
Maximum force [eV/Å] 0.027
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 27.201 0.000 No
3 0.000 0.000 16.955 No
Lengths [Å] 27.203 27.201 16.955
Angles [°] 90.000 90.000 90.000
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