TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.069 | 3.771 eV |
| ▸ | S2 | A' | 0.261 | 4.077 eV |
| ▸ | S3 | A' | 0.027 | 4.509 eV |
| ▸ | S4 | A' | 0.413 | 4.906 eV |
| ▸ | S5 | A' | 0.073 | 5.417 eV |
| ▸ | S6 | A' | 0.108 | 5.517 eV |
| ▸ | S7 | A' | 0.404 | 5.841 eV |
| ▸ | S8 | A' | 0.517 | 6.050 eV |
| ▸ | S9 | A" | 0.000 | 6.306 eV |
| ▸ | S10 | A' | 0.159 | 6.308 eV |
| ▸ | S11 | A' | 0.672 | 6.440 eV |
| ▸ | S12 | A" | 0.000 | 6.490 eV |
| ▸ | S13 | A' | 0.005 | 6.555 eV |
| ▸ | S14 | A" | 0.000 | 6.574 eV |
| ▸ | S15 | A" | 0.000 | 6.582 eV |
| ▸ | S16 | A' | 0.318 | 6.691 eV |
| ▸ | S17 | A' | 0.158 | 6.755 eV |
| ▸ | S18 | A" | 0.000 | 6.913 eV |
| ▸ | S19 | A' | 0.201 | 7.032 eV |
| ▸ | S20 | A" | 0.000 | 7.048 eV |
| ▸ | S21 | A' | 0.419 | 7.180 eV |
| ▸ | S22 | A" | 0.000 | 7.209 eV |
| ▸ | S23 | A' | 0.197 | 7.287 eV |
| ▸ | S24 | A" | 0.000 | 7.313 eV |
| ▸ | S25 | A' | 0.017 | 7.387 eV |
| ▸ | S26 | A" | 0.002 | 7.409 eV |
| ▸ | S27 | A' | 0.041 | 7.491 eV |
| ▸ | S28 | A" | 0.000 | 7.525 eV |
| ▸ | S29 | A" | 0.002 | 7.560 eV |
| ▸ | S30 | A" | 0.000 | 7.573 eV |
| ▸ | S31 | A' | 0.211 | 7.638 eV |
| ▸ | S32 | A" | 0.000 | 7.662 eV |
| ▸ | S33 | A' | 0.481 | 7.757 eV |
| ▸ | S34 | A" | 0.001 | 7.804 eV |
| ▸ | S35 | A' | 0.352 | 7.840 eV |
| ▸ | S36 | A" | 0.000 | 7.923 eV |
| ▸ | S37 | A" | 0.000 | 7.955 eV |
| ▸ | S38 | A' | 0.176 | 7.971 eV |
| ▸ | S39 | A" | 0.001 | 7.994 eV |
| ▸ | S40 | A" | 0.000 | 8.006 eV |
| ▸ | S41 | A" | 0.000 | 8.106 eV |
| ▸ | S42 | A" | 0.003 | 8.134 eV |
| ▸ | S43 | A' | 0.004 | 8.139 eV |
| ▸ | S44 | A" | 0.001 | 8.195 eV |
| ▸ | S45 | A" | 0.001 | 8.222 eV |
| ▸ | S46 | A' | 0.007 | 8.258 eV |
| ▸ | S47 | A' | 0.042 | 8.274 eV |
| ▸ | S48 | A" | 0.000 | 8.280 eV |
| ▸ | S49 | A' | 0.000 | 8.337 eV |
| ▸ | S50 | A" | 0.000 | 8.345 eV |
| ▸ | S51 | A' | 0.025 | 8.396 eV |
| ▸ | S52 | A" | 0.001 | 8.437 eV |
| ▸ | S53 | A' | 0.011 | 8.468 eV |
| ▸ | S54 | A" | 0.001 | 8.488 eV |
| ▸ | S55 | A" | 0.003 | 8.497 eV |
| ▸ | S56 | A" | 0.000 | 8.536 eV |
| ▸ | S57 | A" | 0.000 | 8.552 eV |
| ▸ | S58 | A' | 0.060 | 8.582 eV |
| ▸ | S59 | A" | 0.000 | 8.634 eV |
| ▸ | S60 | A" | 0.003 | 8.692 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -41757.09
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 14:50:41
Added 2026-09-10 20:02:18
Legacy ID None
System
Full Name 3,8-Dichlorofluoranthene
Short Name 3,8-dichlorofluoranthene
PubChem CID 12561232
Formula C16H8Cl2
Mass 271.1 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 |
|---|---|---|---|---|---|---|---|
| 1336 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix