TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B1 | 0.011 | 3.765 eV |
| ▸ | S2 | A1 | 0.381 | 3.942 eV |
| ▸ | S3 | B1 | 0.005 | 4.427 eV |
| ▸ | S4 | A1 | 0.299 | 4.929 eV |
| ▸ | S5 | A1 | 0.064 | 5.403 eV |
| ▸ | S6 | B1 | 0.050 | 5.432 eV |
| ▸ | S7 | B2 | 0.000 | 5.617 eV |
| ▸ | S8 | B1 | 0.543 | 5.833 eV |
| ▸ | S9 | A1 | 0.405 | 5.877 eV |
| ▸ | S10 | B1 | 0.132 | 6.201 eV |
| ▸ | S11 | B2 | 0.000 | 6.454 eV |
| ▸ | S12 | A2 | 0.000 | 6.511 eV |
| ▸ | S13 | A1 | 0.982 | 6.530 eV |
| ▸ | S14 | B1 | 0.017 | 6.600 eV |
| ▸ | S15 | A1 | 0.089 | 6.674 eV |
| ▸ | S16 | A2 | 0.000 | 6.706 eV |
| ▸ | S17 | A1 | 0.034 | 6.843 eV |
| ▸ | S18 | B2 | 0.000 | 6.856 eV |
| ▸ | S19 | A2 | 0.000 | 6.956 eV |
| ▸ | S20 | A2 | 0.000 | 6.977 eV |
| ▸ | S21 | B1 | 0.330 | 7.006 eV |
| ▸ | S22 | A1 | 0.204 | 7.007 eV |
| ▸ | S23 | B1 | 0.156 | 7.196 eV |
| ▸ | S24 | A2 | 0.000 | 7.304 eV |
| ▸ | S25 | B2 | 0.001 | 7.380 eV |
| ▸ | S26 | B1 | 0.244 | 7.395 eV |
| ▸ | S27 | A2 | 0.000 | 7.415 eV |
| ▸ | S28 | A1 | 0.068 | 7.427 eV |
| ▸ | S29 | B2 | 0.001 | 7.439 eV |
| ▸ | S30 | A1 | 0.471 | 7.578 eV |
| ▸ | S31 | B2 | 0.002 | 7.618 eV |
| ▸ | S32 | A2 | 0.000 | 7.653 eV |
| ▸ | S33 | B1 | 0.118 | 7.663 eV |
| ▸ | S34 | B2 | 0.001 | 7.715 eV |
| ▸ | S35 | B2 | 0.002 | 7.758 eV |
| ▸ | S36 | A2 | 0.000 | 7.782 eV |
| ▸ | S37 | A1 | 0.110 | 7.845 eV |
| ▸ | S38 | A1 | 0.005 | 7.895 eV |
| ▸ | S39 | B1 | 0.067 | 7.908 eV |
| ▸ | S40 | A2 | 0.000 | 7.944 eV |
| ▸ | S41 | A2 | 0.000 | 7.958 eV |
| ▸ | S42 | B1 | 0.016 | 8.012 eV |
| ▸ | S43 | B2 | 0.002 | 8.053 eV |
| ▸ | S44 | A2 | 0.000 | 8.057 eV |
| ▸ | S45 | A2 | 0.000 | 8.074 eV |
| ▸ | S46 | B2 | 0.000 | 8.203 eV |
| ▸ | S47 | A2 | 0.000 | 8.217 eV |
| ▸ | S48 | B2 | 0.003 | 8.246 eV |
| ▸ | S49 | A2 | 0.000 | 8.253 eV |
| ▸ | S50 | A1 | 0.014 | 8.268 eV |
| ▸ | S51 | B1 | 0.399 | 8.273 eV |
| ▸ | S52 | B2 | 0.001 | 8.347 eV |
| ▸ | S53 | B2 | 0.000 | 8.380 eV |
| ▸ | S54 | A2 | 0.000 | 8.414 eV |
| ▸ | S55 | B1 | 0.001 | 8.440 eV |
| ▸ | S56 | A1 | 0.012 | 8.448 eV |
| ▸ | S57 | B2 | 0.001 | 8.453 eV |
| ▸ | S58 | B2 | 0.000 | 8.514 eV |
| ▸ | S59 | A1 | 0.002 | 8.529 eV |
| ▸ | S60 | A2 | 0.000 | 8.604 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -41756.89
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 14:56:32
Added 2026-09-10 20:00:59
Legacy ID None
System
Full Name 3,4-Dichlorofluoranthene
Short Name 3,4-dichlorofluoranthene
PubChem CID 13619117
Formula C16H8Cl2
Mass 271.1 u
Point Group C2v
Orientation zx
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 |
|---|---|---|---|---|---|---|---|
| 1328 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix