TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.247 | 3.855 eV |
| ▸ | S2 | A' | 0.005 | 4.037 eV |
| ▸ | S3 | A' | 0.086 | 4.508 eV |
| ▸ | S4 | A' | 0.068 | 4.599 eV |
| ▸ | S5 | A' | 0.676 | 4.683 eV |
| ▸ | S6 | A' | 0.858 | 5.390 eV |
| ▸ | S7 | A' | 0.007 | 5.552 eV |
| ▸ | S8 | A' | 0.019 | 5.594 eV |
| ▸ | S9 | A' | 0.281 | 5.812 eV |
| ▸ | S10 | A' | 0.089 | 5.936 eV |
| ▸ | S11 | A' | 0.432 | 6.110 eV |
| ▸ | S12 | A' | 0.604 | 6.236 eV |
| ▸ | S13 | A' | 0.666 | 6.289 eV |
| ▸ | S14 | A' | 0.078 | 6.513 eV |
| ▸ | S15 | A" | 0.000 | 6.615 eV |
| ▸ | S16 | A" | 0.000 | 6.649 eV |
| ▸ | S17 | A' | 0.146 | 6.657 eV |
| ▸ | S18 | A' | 0.080 | 6.763 eV |
| ▸ | S19 | A' | 0.418 | 6.830 eV |
| ▸ | S20 | A' | 0.041 | 6.938 eV |
| ▸ | S21 | A" | 0.000 | 6.962 eV |
| ▸ | S22 | A" | 0.000 | 7.004 eV |
| ▸ | S23 | A' | 0.016 | 7.016 eV |
| ▸ | S24 | A" | 0.000 | 7.035 eV |
| ▸ | S25 | A' | 0.018 | 7.059 eV |
| ▸ | S26 | A' | 0.013 | 7.140 eV |
| ▸ | S27 | A" | 0.001 | 7.208 eV |
| ▸ | S28 | A" | 0.000 | 7.271 eV |
| ▸ | S29 | A' | 0.023 | 7.432 eV |
| ▸ | S30 | A" | 0.005 | 7.491 eV |
| ▸ | S31 | A" | 0.001 | 7.503 eV |
| ▸ | S32 | A" | 0.000 | 7.559 eV |
| ▸ | S33 | A" | 0.000 | 7.567 eV |
| ▸ | S34 | A' | 0.349 | 7.607 eV |
| ▸ | S35 | A' | 0.046 | 7.650 eV |
| ▸ | S36 | A" | 0.000 | 7.739 eV |
| ▸ | S37 | A' | 0.688 | 7.757 eV |
| ▸ | S38 | A" | 0.001 | 7.792 eV |
| ▸ | S39 | A" | 0.001 | 7.858 eV |
| ▸ | S40 | A' | 0.031 | 7.887 eV |
| ▸ | S41 | A" | 0.000 | 7.914 eV |
| ▸ | S42 | A" | 0.003 | 7.986 eV |
| ▸ | S43 | A' | 0.012 | 7.988 eV |
| ▸ | S44 | A" | 0.005 | 8.051 eV |
| ▸ | S45 | A" | 0.000 | 8.066 eV |
| ▸ | S46 | A' | 0.079 | 8.112 eV |
| ▸ | S47 | A" | 0.000 | 8.116 eV |
| ▸ | S48 | A" | 0.000 | 8.133 eV |
| ▸ | S49 | A" | 0.000 | 8.151 eV |
| ▸ | S50 | A' | 0.018 | 8.185 eV |
| ▸ | S51 | A' | 0.030 | 8.217 eV |
| ▸ | S52 | A" | 0.004 | 8.221 eV |
| ▸ | S53 | A" | 0.000 | 8.228 eV |
| ▸ | S54 | A" | 0.001 | 8.258 eV |
| ▸ | S55 | A' | 0.024 | 8.277 eV |
| ▸ | S56 | A' | 0.017 | 8.307 eV |
| ▸ | S57 | A" | 0.000 | 8.311 eV |
| ▸ | S58 | A" | 0.000 | 8.362 eV |
| ▸ | S59 | A" | 0.000 | 8.477 eV |
| ▸ | S60 | A" | 0.002 | 8.516 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -23624.03
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 14:33:47
Added 2026-09-10 20:22:15
Legacy ID None
System
Full Name 9-Fluorobenzo[k]fluoranthene
Short Name 9-fluorobenzo(k)fluoranthene
PubChem CID 135850
Formula C20H11F
Mass 270.3 u
Point Group Cs
Orientation yx
Aliases
Benzo(k)fluoranthene, 9-fluoro-
Benzo[k]fluoranthene, 9-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 |
|---|---|---|---|---|---|---|---|
| 1433 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix