REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | A | 0 | -0.302 eV | ||
| LUMO+2 | A | 0 | -0.955 eV | ||
| LUMO+1 | A | 0 | -1.738 eV | ||
| LUMO ● | A | 0 | -2.475 eV | ||
| HOMO ● | A | 2 | -7.756 eV | ||
| HOMO-1 | A | 2 | -8.087 eV | ||
| HOMO-2 | A | 2 | -8.919 eV | ||
| HOMO-3 | A | 2 | -8.939 eV | ||
| HOMO-4 | A | 2 | -9.147 eV | ||
| HOMO-5 | A | 2 | -9.200 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -46893.28
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 18:56:30
Added 2026-09-15 10:29:17
Legacy ID None
System
Full Name 2,8-Bis(4-fluorophenyl)-10-N,12-N-diisocyanoindeno[2,1-b]fluorene-10,12-diimine
Short Name CID58518261
Formula C34H16F2N4
Mass 518.5 u
Point Group C1
Orientation xz
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
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Scene
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 2301 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix