TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.331 | 3.765 eV |
| ▸ | S2 | A" | 0.003 | 4.022 eV |
| ▸ | S3 | A" | 0.043 | 4.476 eV |
| ▸ | S4 | A" | 0.008 | 4.566 eV |
| ▸ | S5 | A' | 0.657 | 4.697 eV |
| ▸ | S6 | A' | 0.559 | 5.286 eV |
| ▸ | S7 | A" | 0.003 | 5.528 eV |
| ▸ | S8 | A' | 0.201 | 5.572 eV |
| ▸ | S9 | A" | 0.441 | 5.812 eV |
| ▸ | S10 | A' | 0.322 | 5.953 eV |
| ▸ | S11 | A" | 0.064 | 6.009 eV |
| ▸ | S12 | A' | 0.836 | 6.080 eV |
| ▸ | S13 | A' | 0.110 | 6.221 eV |
| ▸ | S14 | A" | 0.118 | 6.476 eV |
| ▸ | S15 | A" | 0.055 | 6.547 eV |
| ▸ | S16 | A" | 0.076 | 6.569 eV |
| ▸ | S17 | A' | 0.002 | 6.570 eV |
| ▸ | S18 | A' | 0.218 | 6.595 eV |
| ▸ | S19 | A" | 0.008 | 6.601 eV |
| ▸ | S20 | A" | 0.001 | 6.619 eV |
| ▸ | S21 | A" | 0.528 | 6.736 eV |
| ▸ | S22 | A' | 0.011 | 6.814 eV |
| ▸ | S23 | A' | 0.015 | 6.883 eV |
| ▸ | S24 | A' | 0.031 | 6.915 eV |
| ▸ | S25 | A" | 0.161 | 6.955 eV |
| ▸ | S26 | A" | 0.000 | 7.059 eV |
| ▸ | S27 | A" | 0.000 | 7.062 eV |
| ▸ | S28 | A' | 0.012 | 7.081 eV |
| ▸ | S29 | A" | 0.000 | 7.230 eV |
| ▸ | S30 | A" | 0.000 | 7.278 eV |
| ▸ | S31 | A' | 0.000 | 7.320 eV |
| ▸ | S32 | A' | 0.029 | 7.358 eV |
| ▸ | S33 | A' | 0.013 | 7.372 eV |
| ▸ | S34 | A' | 0.060 | 7.528 eV |
| ▸ | S35 | A' | 0.073 | 7.548 eV |
| ▸ | S36 | A" | 0.320 | 7.633 eV |
| ▸ | S37 | A" | 0.023 | 7.728 eV |
| ▸ | S38 | A' | 0.002 | 7.731 eV |
| ▸ | S39 | A' | 0.007 | 7.736 eV |
| ▸ | S40 | A" | 0.005 | 7.784 eV |
| ▸ | S41 | A" | 0.316 | 7.799 eV |
| ▸ | S42 | A" | 0.002 | 7.820 eV |
| ▸ | S43 | A' | 0.029 | 7.837 eV |
| ▸ | S44 | A' | 0.010 | 7.910 eV |
| ▸ | S45 | A" | 0.023 | 7.916 eV |
| ▸ | S46 | A' | 0.002 | 7.927 eV |
| ▸ | S47 | A" | 0.000 | 7.945 eV |
| ▸ | S48 | A' | 0.053 | 7.974 eV |
| ▸ | S49 | A" | 0.001 | 8.005 eV |
| ▸ | S50 | A' | 0.023 | 8.025 eV |
| ▸ | S51 | A' | 0.067 | 8.052 eV |
| ▸ | S52 | A' | 0.010 | 8.097 eV |
| ▸ | S53 | A" | 0.053 | 8.105 eV |
| ▸ | S54 | A' | 0.000 | 8.140 eV |
| ▸ | S55 | A" | 0.001 | 8.144 eV |
| ▸ | S56 | A" | 0.007 | 8.196 eV |
| ▸ | S57 | A" | 0.027 | 8.235 eV |
| ▸ | S58 | A" | 0.000 | 8.252 eV |
| ▸ | S59 | A' | 0.003 | 8.277 eV |
| ▸ | S60 | A' | 0.010 | 8.288 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -23062.02
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 16:07:19
Added 2026-09-10 20:17:09
Legacy ID None
System
Full Name 7,12-Dimethylbenzo[k]fluoranthene
Short Name 7,12-dimethylbenzo[k]fluoranthene
PubChem CID 56963
Formula C22H16
Mass 280.4 u
Point Group Cs
Orientation yz
Aliases
Benzo(k)fluoranthene, 7,12-dimethyl-
Benzo[k]fluoranthene, 7,12-dimethyl-
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 |
|---|---|---|---|---|---|---|---|
| 1409 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix