TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.014 | 3.894 eV |
| ▸ | S2 | A' | 0.315 | 4.083 eV |
| ▸ | S3 | A' | 0.048 | 4.567 eV |
| ▸ | S4 | A' | 0.202 | 5.074 eV |
| ▸ | S5 | A' | 0.084 | 5.519 eV |
| ▸ | S6 | A' | 0.319 | 5.645 eV |
| ▸ | S7 | A' | 0.231 | 5.936 eV |
| ▸ | S8 | A' | 0.641 | 6.129 eV |
| ▸ | S9 | A" | 0.000 | 6.409 eV |
| ▸ | S10 | A" | 0.000 | 6.503 eV |
| ▸ | S11 | A' | 0.389 | 6.505 eV |
| ▸ | S12 | A' | 0.475 | 6.562 eV |
| ▸ | S13 | A" | 0.000 | 6.570 eV |
| ▸ | S14 | A' | 0.106 | 6.633 eV |
| ▸ | S15 | A' | 0.291 | 6.706 eV |
| ▸ | S16 | A' | 0.035 | 6.756 eV |
| ▸ | S17 | A" | 0.001 | 6.884 eV |
| ▸ | S18 | A" | 0.000 | 7.034 eV |
| ▸ | S19 | A' | 0.594 | 7.133 eV |
| ▸ | S20 | A" | 0.000 | 7.324 eV |
| ▸ | S21 | A' | 0.121 | 7.354 eV |
| ▸ | S22 | A' | 0.038 | 7.404 eV |
| ▸ | S23 | A" | 0.002 | 7.420 eV |
| ▸ | S24 | A' | 0.038 | 7.565 eV |
| ▸ | S25 | A" | 0.001 | 7.581 eV |
| ▸ | S26 | A" | 0.000 | 7.638 eV |
| ▸ | S27 | A' | 0.601 | 7.649 eV |
| ▸ | S28 | A' | 0.318 | 7.705 eV |
| ▸ | S29 | A" | 0.001 | 7.748 eV |
| ▸ | S30 | A" | 0.000 | 7.813 eV |
| ▸ | S31 | A' | 0.070 | 7.876 eV |
| ▸ | S32 | A" | 0.000 | 7.890 eV |
| ▸ | S33 | A' | 0.302 | 7.972 eV |
| ▸ | S34 | A" | 0.000 | 7.973 eV |
| ▸ | S35 | A" | 0.000 | 8.009 eV |
| ▸ | S36 | A' | 0.035 | 8.059 eV |
| ▸ | S37 | A" | 0.008 | 8.063 eV |
| ▸ | S38 | A" | 0.002 | 8.170 eV |
| ▸ | S39 | A' | 0.007 | 8.186 eV |
| ▸ | S40 | A" | 0.000 | 8.222 eV |
| ▸ | S41 | A" | 0.001 | 8.257 eV |
| ▸ | S42 | A' | 0.049 | 8.311 eV |
| ▸ | S43 | A" | 0.000 | 8.312 eV |
| ▸ | S44 | A" | 0.000 | 8.341 eV |
| ▸ | S45 | A" | 0.000 | 8.362 eV |
| ▸ | S46 | A" | 0.000 | 8.463 eV |
| ▸ | S47 | A" | 0.000 | 8.490 eV |
| ▸ | S48 | A" | 0.002 | 8.526 eV |
| ▸ | S49 | A" | 0.000 | 8.562 eV |
| ▸ | S50 | A' | 0.012 | 8.615 eV |
| ▸ | S51 | A" | 0.002 | 8.655 eV |
| ▸ | S52 | A' | 0.002 | 8.686 eV |
| ▸ | S53 | A" | 0.000 | 8.688 eV |
| ▸ | S54 | A" | 0.001 | 8.735 eV |
| ▸ | S55 | A" | 0.000 | 8.749 eV |
| ▸ | S56 | A" | 0.002 | 8.767 eV |
| ▸ | S57 | A' | 0.116 | 8.857 eV |
| ▸ | S58 | A" | 0.001 | 8.859 eV |
| ▸ | S59 | A" | 0.002 | 8.863 eV |
| ▸ | S60 | A' | 0.030 | 8.899 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31950.77
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 12:45:35
Added 2026-09-10 20:18:38
Legacy ID None
System
Full Name 8-Chloro-7-fluorofluoranthene
Short Name 8-chloro-7-fluorofluoranthene
PubChem CID 177859667
Formula C16H8ClF
Mass 254.7 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 |
|---|---|---|---|---|---|---|---|
| 1416 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix