TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.289 | 3.821 eV |
| ▸ | S2 | A' | 0.006 | 4.048 eV |
| ▸ | S3 | A' | 0.014 | 4.471 eV |
| ▸ | S4 | A' | 0.016 | 4.626 eV |
| ▸ | S5 | A' | 0.727 | 4.677 eV |
| ▸ | S6 | A' | 0.741 | 5.334 eV |
| ▸ | S7 | A' | 0.010 | 5.518 eV |
| ▸ | S8 | A' | 0.012 | 5.584 eV |
| ▸ | S9 | A' | 0.395 | 5.822 eV |
| ▸ | S10 | A' | 0.117 | 6.024 eV |
| ▸ | S11 | A' | 0.268 | 6.111 eV |
| ▸ | S12 | A' | 1.377 | 6.206 eV |
| ▸ | S13 | A' | 0.004 | 6.317 eV |
| ▸ | S14 | A' | 0.092 | 6.503 eV |
| ▸ | S15 | A' | 0.057 | 6.652 eV |
| ▸ | S16 | A" | 0.000 | 6.702 eV |
| ▸ | S17 | A' | 0.136 | 6.710 eV |
| ▸ | S18 | A' | 0.571 | 6.752 eV |
| ▸ | S19 | A" | 0.000 | 6.795 eV |
| ▸ | S20 | A" | 0.000 | 6.899 eV |
| ▸ | S21 | A' | 0.007 | 6.928 eV |
| ▸ | S22 | A' | 0.010 | 6.959 eV |
| ▸ | S23 | A" | 0.000 | 6.992 eV |
| ▸ | S24 | A" | 0.000 | 7.012 eV |
| ▸ | S25 | A' | 0.025 | 7.114 eV |
| ▸ | S26 | A" | 0.000 | 7.196 eV |
| ▸ | S27 | A' | 0.023 | 7.234 eV |
| ▸ | S28 | A" | 0.000 | 7.264 eV |
| ▸ | S29 | A" | 0.001 | 7.409 eV |
| ▸ | S30 | A' | 0.037 | 7.411 eV |
| ▸ | S31 | A" | 0.000 | 7.453 eV |
| ▸ | S32 | A" | 0.000 | 7.573 eV |
| ▸ | S33 | A' | 0.221 | 7.611 eV |
| ▸ | S34 | A" | 0.000 | 7.616 eV |
| ▸ | S35 | A" | 0.004 | 7.726 eV |
| ▸ | S36 | A' | 0.168 | 7.736 eV |
| ▸ | S37 | A" | 0.000 | 7.763 eV |
| ▸ | S38 | A" | 0.000 | 7.776 eV |
| ▸ | S39 | A" | 0.003 | 7.798 eV |
| ▸ | S40 | A' | 0.587 | 7.825 eV |
| ▸ | S41 | A" | 0.000 | 7.848 eV |
| ▸ | S42 | A' | 0.055 | 7.929 eV |
| ▸ | S43 | A' | 0.003 | 8.020 eV |
| ▸ | S44 | A" | 0.000 | 8.026 eV |
| ▸ | S45 | A" | 0.000 | 8.070 eV |
| ▸ | S46 | A" | 0.003 | 8.076 eV |
| ▸ | S47 | A' | 0.018 | 8.106 eV |
| ▸ | S48 | A" | 0.001 | 8.156 eV |
| ▸ | S49 | A" | 0.002 | 8.163 eV |
| ▸ | S50 | A' | 0.154 | 8.215 eV |
| ▸ | S51 | A" | 0.000 | 8.251 eV |
| ▸ | S52 | A' | 0.023 | 8.256 eV |
| ▸ | S53 | A' | 0.051 | 8.294 eV |
| ▸ | S54 | A" | 0.000 | 8.301 eV |
| ▸ | S55 | A" | 0.007 | 8.366 eV |
| ▸ | S56 | A" | 0.006 | 8.396 eV |
| ▸ | S57 | A" | 0.000 | 8.413 eV |
| ▸ | S58 | A' | 0.014 | 8.427 eV |
| ▸ | S59 | A' | 0.020 | 8.447 eV |
| ▸ | S60 | A" | 0.007 | 8.521 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -23624.01
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 14:33:07
Added 2026-09-10 19:56:09
Legacy ID None
System
Full Name 3-Fluorobenzo[k]fluoranthene
Short Name 3-fluorobenzo(k)fluoranthene
PubChem CID 146583
Formula C20H11F
Mass 270.3 u
Point Group Cs
Orientation xy
Aliases
Benzo(k)fluoranthene, 3-fluoro-
Benzo[k]fluoranthene, 3-fluoro-
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
Click the colorbar to add a stop, a stop to recolour it, drag to move it, right-click to remove it.
Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1302 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix