TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.273 | 3.861 eV |
| ▸ | S2 | A' | 0.001 | 4.023 eV |
| ▸ | S3 | A' | 0.015 | 4.508 eV |
| ▸ | S4 | A' | 0.039 | 4.574 eV |
| ▸ | S5 | A' | 0.691 | 4.697 eV |
| ▸ | S6 | A' | 0.963 | 5.324 eV |
| ▸ | S7 | A' | 0.026 | 5.500 eV |
| ▸ | S8 | A' | 0.012 | 5.581 eV |
| ▸ | S9 | A' | 0.488 | 5.805 eV |
| ▸ | S10 | A' | 0.065 | 5.913 eV |
| ▸ | S11 | A' | 0.327 | 6.118 eV |
| ▸ | S12 | A' | 0.865 | 6.208 eV |
| ▸ | S13 | A' | 0.493 | 6.266 eV |
| ▸ | S14 | A' | 0.118 | 6.560 eV |
| ▸ | S15 | A' | 0.056 | 6.570 eV |
| ▸ | S16 | A" | 0.000 | 6.608 eV |
| ▸ | S17 | A" | 0.000 | 6.682 eV |
| ▸ | S18 | A' | 0.030 | 6.725 eV |
| ▸ | S19 | A' | 0.493 | 6.781 eV |
| ▸ | S20 | A" | 0.000 | 6.886 eV |
| ▸ | S21 | A' | 0.005 | 6.940 eV |
| ▸ | S22 | A" | 0.000 | 6.946 eV |
| ▸ | S23 | A' | 0.018 | 6.950 eV |
| ▸ | S24 | A" | 0.000 | 6.976 eV |
| ▸ | S25 | A' | 0.012 | 7.031 eV |
| ▸ | S26 | A" | 0.000 | 7.105 eV |
| ▸ | S27 | A' | 0.017 | 7.131 eV |
| ▸ | S28 | A" | 0.000 | 7.183 eV |
| ▸ | S29 | A" | 0.000 | 7.315 eV |
| ▸ | S30 | A' | 0.023 | 7.348 eV |
| ▸ | S31 | A" | 0.000 | 7.384 eV |
| ▸ | S32 | A" | 0.000 | 7.405 eV |
| ▸ | S33 | A" | 0.001 | 7.450 eV |
| ▸ | S34 | A' | 0.331 | 7.520 eV |
| ▸ | S35 | A' | 0.244 | 7.585 eV |
| ▸ | S36 | A" | 0.005 | 7.695 eV |
| ▸ | S37 | A" | 0.001 | 7.708 eV |
| ▸ | S38 | A' | 0.547 | 7.708 eV |
| ▸ | S39 | A' | 0.003 | 7.745 eV |
| ▸ | S40 | A" | 0.000 | 7.764 eV |
| ▸ | S41 | A" | 0.000 | 7.773 eV |
| ▸ | S42 | A" | 0.002 | 7.810 eV |
| ▸ | S43 | A" | 0.001 | 7.841 eV |
| ▸ | S44 | A" | 0.001 | 7.966 eV |
| ▸ | S45 | A" | 0.002 | 7.984 eV |
| ▸ | S46 | A' | 0.013 | 7.990 eV |
| ▸ | S47 | A" | 0.000 | 8.008 eV |
| ▸ | S48 | A" | 0.001 | 8.014 eV |
| ▸ | S49 | A' | 0.029 | 8.037 eV |
| ▸ | S50 | A" | 0.001 | 8.089 eV |
| ▸ | S51 | A" | 0.000 | 8.109 eV |
| ▸ | S52 | A' | 0.029 | 8.135 eV |
| ▸ | S53 | A" | 0.003 | 8.146 eV |
| ▸ | S54 | A' | 0.008 | 8.185 eV |
| ▸ | S55 | A" | 0.000 | 8.234 eV |
| ▸ | S56 | A' | 0.039 | 8.237 eV |
| ▸ | S57 | A' | 0.009 | 8.266 eV |
| ▸ | S58 | A" | 0.000 | 8.301 eV |
| ▸ | S59 | A" | 0.001 | 8.383 eV |
| ▸ | S60 | A" | 0.002 | 8.395 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -21992.59
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 14:08:27
Added 2026-09-10 20:07:14
Legacy ID None
System
Full Name 5-Methylbenzo[k]fluoranthene
Short Name 5-methylbenzo[k]fluoranthene
PubChem CID 56964
Formula C21H14
Mass 266.3 u
Point Group Cs
Orientation xy
Aliases
2-methylbenzo[k]fluoranthene
BENZO(k)FLUORANTHENE, 2-METHYL-
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 |
|---|---|---|---|---|---|---|---|
| 1364 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix