TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.293 | 3.827 eV |
| ▸ | S2 | A' | 0.001 | 4.002 eV |
| ▸ | S3 | A' | 0.035 | 4.507 eV |
| ▸ | S4 | A' | 0.108 | 4.611 eV |
| ▸ | S5 | A' | 0.692 | 4.678 eV |
| ▸ | S6 | A' | 0.892 | 5.325 eV |
| ▸ | S7 | A' | 0.003 | 5.558 eV |
| ▸ | S8 | A' | 0.026 | 5.578 eV |
| ▸ | S9 | A' | 0.379 | 5.822 eV |
| ▸ | S10 | A' | 0.103 | 5.939 eV |
| ▸ | S11 | A' | 0.318 | 6.108 eV |
| ▸ | S12 | A' | 1.340 | 6.204 eV |
| ▸ | S13 | A' | 0.058 | 6.262 eV |
| ▸ | S14 | A' | 0.074 | 6.439 eV |
| ▸ | S15 | A" | 0.000 | 6.607 eV |
| ▸ | S16 | A' | 0.135 | 6.620 eV |
| ▸ | S17 | A" | 0.000 | 6.644 eV |
| ▸ | S18 | A' | 0.103 | 6.653 eV |
| ▸ | S19 | A' | 0.439 | 6.783 eV |
| ▸ | S20 | A" | 0.000 | 6.895 eV |
| ▸ | S21 | A' | 0.010 | 6.896 eV |
| ▸ | S22 | A" | 0.000 | 6.944 eV |
| ▸ | S23 | A' | 0.003 | 6.947 eV |
| ▸ | S24 | A" | 0.000 | 7.002 eV |
| ▸ | S25 | A' | 0.042 | 7.044 eV |
| ▸ | S26 | A" | 0.000 | 7.073 eV |
| ▸ | S27 | A' | 0.020 | 7.112 eV |
| ▸ | S28 | A" | 0.000 | 7.178 eV |
| ▸ | S29 | A" | 0.000 | 7.322 eV |
| ▸ | S30 | A' | 0.038 | 7.391 eV |
| ▸ | S31 | A" | 0.000 | 7.413 eV |
| ▸ | S32 | A" | 0.005 | 7.414 eV |
| ▸ | S33 | A" | 0.001 | 7.455 eV |
| ▸ | S34 | A" | 0.000 | 7.567 eV |
| ▸ | S35 | A' | 0.249 | 7.583 eV |
| ▸ | S36 | A' | 0.096 | 7.653 eV |
| ▸ | S37 | A" | 0.000 | 7.694 eV |
| ▸ | S38 | A" | 0.003 | 7.713 eV |
| ▸ | S39 | A" | 0.001 | 7.778 eV |
| ▸ | S40 | A' | 0.742 | 7.787 eV |
| ▸ | S41 | A" | 0.000 | 7.790 eV |
| ▸ | S42 | A" | 0.001 | 7.869 eV |
| ▸ | S43 | A' | 0.007 | 7.905 eV |
| ▸ | S44 | A' | 0.002 | 7.913 eV |
| ▸ | S45 | A" | 0.000 | 7.925 eV |
| ▸ | S46 | A" | 0.001 | 7.950 eV |
| ▸ | S47 | A" | 0.001 | 7.980 eV |
| ▸ | S48 | A" | 0.000 | 8.038 eV |
| ▸ | S49 | A' | 0.066 | 8.053 eV |
| ▸ | S50 | A' | 0.049 | 8.089 eV |
| ▸ | S51 | A" | 0.002 | 8.112 eV |
| ▸ | S52 | A" | 0.005 | 8.138 eV |
| ▸ | S53 | A" | 0.001 | 8.177 eV |
| ▸ | S54 | A' | 0.011 | 8.182 eV |
| ▸ | S55 | A" | 0.000 | 8.226 eV |
| ▸ | S56 | A' | 0.001 | 8.245 eV |
| ▸ | S57 | A" | 0.001 | 8.272 eV |
| ▸ | S58 | A" | 0.000 | 8.298 eV |
| ▸ | S59 | A' | 0.037 | 8.344 eV |
| ▸ | S60 | A' | 0.003 | 8.383 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -21992.62
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 14:07:09
Added 2026-09-10 20:22:56
Legacy ID None
System
Full Name 9-Methylbenzo[k]fluoranthene
Short Name 9-methylbenzo[k]fluoranthene
PubChem CID 13440502
Formula C21H14
Mass 266.3 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 |
|---|---|---|---|---|---|---|---|
| 1436 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix