Formula ZnN4O8H56C61
Reduced formula ZnN4O8H56C61
Stoichiometry AB4C8D56E61
Number of species 5
Number of atoms 130
Unique ID 5
Metal center ZnP
Anchor group EthynPhA
First side group TMP
Second side group DTBP
Third side group TMP
Kohn-Sham HOMO eigenvalue [eV] -4.569
Kohn-Sham LUMO eigenvalue [eV] -2.841
KS gap (KS_LUMO - KS_HOMO) [eV] 1.728
IP [eV] -5.699
EA [eV] -1.522
EA - IP [eV] 4.178
Cond. band - IP [eV] 1.699
Triplet optical gap [eV] 1.604
IP + troiplet [eV] -4.096
Level align. 1 [eV] 0.382
Level align. 2 [eV] 0.225
UsedE1 1.604
UsedEc 1.699
DSSC Yes
GPAW-potential 0.9.11271
GPAW-version 0.11.0.11694
XC PBE
DB-screen 1
Energy [eV] -814.271
Maximum force [eV/Å] 0.043
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 19.321 No
Lengths [Å] 27.203 27.201 19.321
Angles [°] 90.000 90.000 90.000
This work is licensed under a Creative Commons Attribution-Noncomercial 4.0 International License.
Creative Commons License
Powered by Bottle and CAMD-Web