Formula ZnC55N4O2F10H34
Reduced formula ZnC55N4O2F10H34
Stoichiometry AB2C4D10E34F55
Number of species 6
Number of atoms 106
Unique ID 14
Metal center ZnP
Anchor group EthynPhA
First side group FPh
Second side group DTBP
Third side group FPh
Kohn-Sham HOMO eigenvalue [eV] -5.139
Kohn-Sham LUMO eigenvalue [eV] -3.301
KS gap (KS_LUMO - KS_HOMO) [eV] 1.838
IP [eV] -6.553
EA [eV] -1.940
EA - IP [eV] 4.613
Cond. band - IP [eV] 2.553
Triplet optical gap [eV] 1.630
IP + troiplet [eV] -4.923
Level align. 1 [eV] 0.143
Level align. 2 [eV] 0.056
UsedE1 1.629
UsedEc 2.551
DSSC Yes
GPAW-potential 0.9.11271
GPAW-version 0.11.0.11694
XC PBE
DB-screen 1
Energy [eV] -680.640
Maximum force [eV/Å] 0.044
Total magnetic moment [μB] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 27.150 0.000 0.000 No
2 0.000 27.146 0.000 No
3 0.000 0.000 19.321 No
Lengths [Å] 27.150 27.146 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