TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.011 | 3.950 eV |
| ▸ | S2 | A' | 0.244 | 4.174 eV |
| ▸ | S3 | A' | 0.057 | 4.573 eV |
| ▸ | S4 | A' | 0.271 | 5.151 eV |
| ▸ | S5 | A' | 0.025 | 5.552 eV |
| ▸ | S6 | A' | 0.072 | 5.695 eV |
| ▸ | S7 | A' | 0.393 | 6.010 eV |
| ▸ | S8 | A' | 0.744 | 6.181 eV |
| ▸ | S9 | A' | 0.602 | 6.529 eV |
| ▸ | S10 | A" | 0.000 | 6.592 eV |
| ▸ | S11 | A' | 0.125 | 6.676 eV |
| ▸ | S12 | A' | 0.001 | 6.784 eV |
| ▸ | S13 | A' | 0.413 | 6.815 eV |
| ▸ | S14 | A" | 0.000 | 6.845 eV |
| ▸ | S15 | A' | 0.036 | 6.846 eV |
| ▸ | S16 | A" | 0.000 | 7.248 eV |
| ▸ | S17 | A" | 0.000 | 7.274 eV |
| ▸ | S18 | A' | 0.126 | 7.329 eV |
| ▸ | S19 | A' | 0.297 | 7.373 eV |
| ▸ | S20 | A" | 0.001 | 7.409 eV |
| ▸ | S21 | A" | 0.003 | 7.418 eV |
| ▸ | S22 | A" | 0.004 | 7.532 eV |
| ▸ | S23 | A' | 0.170 | 7.554 eV |
| ▸ | S24 | A' | 0.242 | 7.583 eV |
| ▸ | S25 | A' | 0.748 | 7.726 eV |
| ▸ | S26 | A" | 0.002 | 7.731 eV |
| ▸ | S27 | A" | 0.003 | 7.743 eV |
| ▸ | S28 | A' | 0.476 | 7.842 eV |
| ▸ | S29 | A" | 0.000 | 7.847 eV |
| ▸ | S30 | A" | 0.001 | 7.973 eV |
| ▸ | S31 | A" | 0.000 | 7.992 eV |
| ▸ | S32 | A' | 0.023 | 8.035 eV |
| ▸ | S33 | A' | 0.010 | 8.080 eV |
| ▸ | S34 | A" | 0.000 | 8.111 eV |
| ▸ | S35 | A" | 0.001 | 8.119 eV |
| ▸ | S36 | A" | 0.000 | 8.205 eV |
| ▸ | S37 | A" | 0.000 | 8.216 eV |
| ▸ | S38 | A" | 0.001 | 8.305 eV |
| ▸ | S39 | A" | 0.000 | 8.357 eV |
| ▸ | S40 | A" | 0.000 | 8.401 eV |
| ▸ | S41 | A" | 0.010 | 8.443 eV |
| ▸ | S42 | A' | 0.030 | 8.496 eV |
| ▸ | S43 | A" | 0.001 | 8.525 eV |
| ▸ | S44 | A" | 0.000 | 8.537 eV |
| ▸ | S45 | A' | 0.051 | 8.638 eV |
| ▸ | S46 | A" | 0.002 | 8.674 eV |
| ▸ | S47 | A" | 0.009 | 8.709 eV |
| ▸ | S48 | A" | 0.002 | 8.757 eV |
| ▸ | S49 | A' | 0.003 | 8.790 eV |
| ▸ | S50 | A" | 0.002 | 8.790 eV |
| ▸ | S51 | A' | 0.002 | 8.810 eV |
| ▸ | S52 | A" | 0.000 | 8.861 eV |
| ▸ | S53 | A" | 0.000 | 8.877 eV |
| ▸ | S54 | A' | 0.086 | 8.886 eV |
| ▸ | S55 | A" | 0.001 | 8.922 eV |
| ▸ | S56 | A" | 0.001 | 8.945 eV |
| ▸ | S57 | A" | 0.000 | 8.979 eV |
| ▸ | S58 | A" | 0.000 | 9.019 eV |
| ▸ | S59 | A' | 0.231 | 9.036 eV |
| ▸ | S60 | A" | 0.000 | 9.051 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -19443.59
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:53:39
Added 2026-09-10 19:25:49
Legacy ID None
System
Full Name 1-Fluorofluoranthene
Short Name 1-fluorofluoranthene
PubChem CID 9859287
Formula C16H9F
Mass 220.2 u
Point Group Cs
Orientation xy
Aliases Fluor fluoranthene
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 |
|---|---|---|---|---|---|---|---|
| 1137 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix