TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A1 | 0.287 | 3.849 eV |
| ▸ | S2 | B1 | 0.000 | 4.036 eV |
| ▸ | S3 | B1 | 0.019 | 4.512 eV |
| ▸ | S4 | B1 | 0.000 | 4.609 eV |
| ▸ | S5 | A1 | 0.746 | 4.695 eV |
| ▸ | S6 | A1 | 0.856 | 5.364 eV |
| ▸ | S7 | B1 | 0.007 | 5.549 eV |
| ▸ | S8 | A1 | 0.012 | 5.601 eV |
| ▸ | S9 | B1 | 0.400 | 5.829 eV |
| ▸ | S10 | A1 | 0.087 | 5.969 eV |
| ▸ | S11 | B1 | 0.279 | 6.122 eV |
| ▸ | S12 | A1 | 1.210 | 6.230 eV |
| ▸ | S13 | A1 | 0.166 | 6.292 eV |
| ▸ | S14 | B1 | 0.068 | 6.566 eV |
| ▸ | S15 | A2 | 0.000 | 6.608 eV |
| ▸ | S16 | B2 | 0.000 | 6.645 eV |
| ▸ | S17 | A1 | 0.121 | 6.668 eV |
| ▸ | S18 | B1 | 0.040 | 6.717 eV |
| ▸ | S19 | B1 | 0.508 | 6.813 eV |
| ▸ | S20 | B2 | 0.000 | 6.946 eV |
| ▸ | S21 | B1 | 0.014 | 6.947 eV |
| ▸ | S22 | A1 | 0.015 | 6.951 eV |
| ▸ | S23 | A2 | 0.000 | 6.964 eV |
| ▸ | S24 | B2 | 0.000 | 6.983 eV |
| ▸ | S25 | B1 | 0.029 | 7.055 eV |
| ▸ | S26 | A2 | 0.000 | 7.125 eV |
| ▸ | S27 | A1 | 0.018 | 7.152 eV |
| ▸ | S28 | A2 | 0.000 | 7.177 eV |
| ▸ | S29 | A2 | 0.000 | 7.386 eV |
| ▸ | S30 | A2 | 0.000 | 7.434 eV |
| ▸ | S31 | A1 | 0.024 | 7.444 eV |
| ▸ | S32 | B2 | 0.003 | 7.449 eV |
| ▸ | S33 | B2 | 0.002 | 7.464 eV |
| ▸ | S34 | A1 | 0.256 | 7.630 eV |
| ▸ | S35 | B1 | 0.110 | 7.660 eV |
| ▸ | S36 | B2 | 0.003 | 7.714 eV |
| ▸ | S37 | B2 | 0.000 | 7.735 eV |
| ▸ | S38 | A2 | 0.000 | 7.778 eV |
| ▸ | S39 | B1 | 0.742 | 7.785 eV |
| ▸ | S40 | A2 | 0.000 | 7.858 eV |
| ▸ | S41 | A1 | 0.000 | 7.907 eV |
| ▸ | S42 | B2 | 0.002 | 7.940 eV |
| ▸ | S43 | B2 | 0.003 | 7.977 eV |
| ▸ | S44 | A2 | 0.000 | 8.002 eV |
| ▸ | S45 | A2 | 0.000 | 8.038 eV |
| ▸ | S46 | B1 | 0.003 | 8.050 eV |
| ▸ | S47 | B2 | 0.001 | 8.066 eV |
| ▸ | S48 | A1 | 0.085 | 8.099 eV |
| ▸ | S49 | B2 | 0.000 | 8.127 eV |
| ▸ | S50 | A2 | 0.000 | 8.129 eV |
| ▸ | S51 | A1 | 0.034 | 8.175 eV |
| ▸ | S52 | B2 | 0.007 | 8.200 eV |
| ▸ | S53 | A2 | 0.000 | 8.219 eV |
| ▸ | S54 | A1 | 0.020 | 8.268 eV |
| ▸ | S55 | A2 | 0.000 | 8.270 eV |
| ▸ | S56 | B1 | 0.005 | 8.289 eV |
| ▸ | S57 | A1 | 0.014 | 8.363 eV |
| ▸ | S58 | B2 | 0.002 | 8.420 eV |
| ▸ | S59 | A2 | 0.000 | 8.422 eV |
| ▸ | S60 | B2 | 0.001 | 8.449 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -20922.95
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 12:11:08
Added 2026-09-10 20:25:57
Legacy ID None
System
Full Name Benzo[k]fluoranthene
Short Name Benzo(K)Fluoranthene
PubChem CID 9158
Formula C20H12
Mass 252.3 u
Point Group C2v
Orientation zx
Aliases
Benzo (k) fluoranthene
benzo[k]-fluoranthene
Dibenzo[b,jk]fluorene
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 |
|---|---|---|---|---|---|---|---|
| 1451 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix