TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.157 | 3.817 eV |
| ▸ | S2 | A' | 0.207 | 3.993 eV |
| ▸ | S3 | A' | 0.048 | 4.573 eV |
| ▸ | S4 | A' | 0.030 | 4.932 eV |
| ▸ | S5 | A' | 0.225 | 5.570 eV |
| ▸ | S6 | A' | 0.093 | 5.700 eV |
| ▸ | S7 | A' | 0.080 | 5.876 eV |
| ▸ | S8 | A' | 0.483 | 6.013 eV |
| ▸ | S9 | A" | 0.000 | 6.433 eV |
| ▸ | S10 | A' | 0.391 | 6.540 eV |
| ▸ | S11 | A" | 0.000 | 6.631 eV |
| ▸ | S12 | A' | 0.926 | 6.639 eV |
| ▸ | S13 | A' | 0.206 | 6.657 eV |
| ▸ | S14 | A' | 0.015 | 6.787 eV |
| ▸ | S15 | A" | 0.013 | 6.836 eV |
| ▸ | S16 | A' | 0.207 | 6.881 eV |
| ▸ | S17 | A' | 0.028 | 6.927 eV |
| ▸ | S18 | A" | 0.001 | 6.958 eV |
| ▸ | S19 | A' | 0.603 | 7.164 eV |
| ▸ | S20 | A" | 0.001 | 7.202 eV |
| ▸ | S21 | A" | 0.001 | 7.326 eV |
| ▸ | S22 | A' | 0.124 | 7.401 eV |
| ▸ | S23 | A" | 0.001 | 7.428 eV |
| ▸ | S24 | A' | 0.135 | 7.448 eV |
| ▸ | S25 | A' | 0.050 | 7.524 eV |
| ▸ | S26 | A" | 0.003 | 7.565 eV |
| ▸ | S27 | A' | 0.893 | 7.635 eV |
| ▸ | S28 | A' | 0.158 | 7.666 eV |
| ▸ | S29 | A" | 0.000 | 7.725 eV |
| ▸ | S30 | A" | 0.001 | 7.737 eV |
| ▸ | S31 | A" | 0.002 | 7.881 eV |
| ▸ | S32 | A" | 0.000 | 7.925 eV |
| ▸ | S33 | A" | 0.001 | 7.961 eV |
| ▸ | S34 | A" | 0.000 | 7.982 eV |
| ▸ | S35 | A" | 0.010 | 8.020 eV |
| ▸ | S36 | A" | 0.003 | 8.060 eV |
| ▸ | S37 | A" | 0.006 | 8.125 eV |
| ▸ | S38 | A" | 0.002 | 8.206 eV |
| ▸ | S39 | A' | 0.096 | 8.214 eV |
| ▸ | S40 | A" | 0.000 | 8.275 eV |
| ▸ | S41 | A" | 0.001 | 8.319 eV |
| ▸ | S42 | A" | 0.001 | 8.328 eV |
| ▸ | S43 | A' | 0.094 | 8.345 eV |
| ▸ | S44 | A" | 0.001 | 8.372 eV |
| ▸ | S45 | A" | 0.004 | 8.446 eV |
| ▸ | S46 | A" | 0.003 | 8.457 eV |
| ▸ | S47 | A' | 0.012 | 8.493 eV |
| ▸ | S48 | A" | 0.012 | 8.496 eV |
| ▸ | S49 | A' | 0.233 | 8.596 eV |
| ▸ | S50 | A" | 0.000 | 8.634 eV |
| ▸ | S51 | A" | 0.000 | 8.646 eV |
| ▸ | S52 | A' | 0.012 | 8.656 eV |
| ▸ | S53 | A" | 0.000 | 8.696 eV |
| ▸ | S54 | A" | 0.003 | 8.726 eV |
| ▸ | S55 | A" | 0.001 | 8.742 eV |
| ▸ | S56 | A' | 0.026 | 8.773 eV |
| ▸ | S57 | A" | 0.005 | 8.799 eV |
| ▸ | S58 | A" | 0.000 | 8.852 eV |
| ▸ | S59 | A' | 0.038 | 8.867 eV |
| ▸ | S60 | A" | 0.001 | 8.879 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -22560.13
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 11:49:57
Added 2026-09-10 20:14:20
Legacy ID None
System
Full Name 7-Fluoro-10-methoxyfluoranthene
Short Name 7-fluoro-10-methoxyfluoranthene
PubChem CID 177859660
Formula C17H11FO
Mass 250.3 u
Point Group Cs
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 1396 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix