TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.293 | 3.815 eV |
| ▸ | S2 | A' | 0.001 | 4.008 eV |
| ▸ | S3 | A' | 0.033 | 4.490 eV |
| ▸ | S4 | A' | 0.024 | 4.586 eV |
| ▸ | S5 | A' | 0.710 | 4.676 eV |
| ▸ | S6 | A' | 0.762 | 5.260 eV |
| ▸ | S7 | A' | 0.060 | 5.457 eV |
| ▸ | S8 | A' | 0.035 | 5.588 eV |
| ▸ | S9 | A' | 0.563 | 5.862 eV |
| ▸ | S10 | A' | 0.069 | 5.932 eV |
| ▸ | S11 | A' | 0.125 | 6.149 eV |
| ▸ | S12 | A' | 1.144 | 6.215 eV |
| ▸ | S13 | A' | 0.118 | 6.247 eV |
| ▸ | S14 | A' | 0.069 | 6.535 eV |
| ▸ | S15 | A" | 0.000 | 6.584 eV |
| ▸ | S16 | A' | 0.006 | 6.628 eV |
| ▸ | S17 | A" | 0.000 | 6.634 eV |
| ▸ | S18 | A' | 0.070 | 6.657 eV |
| ▸ | S19 | A" | 0.003 | 6.718 eV |
| ▸ | S20 | A' | 0.370 | 6.763 eV |
| ▸ | S21 | A' | 0.257 | 6.824 eV |
| ▸ | S22 | A' | 0.060 | 6.879 eV |
| ▸ | S23 | A" | 0.000 | 6.907 eV |
| ▸ | S24 | A" | 0.000 | 6.932 eV |
| ▸ | S25 | A' | 0.009 | 7.043 eV |
| ▸ | S26 | A" | 0.001 | 7.092 eV |
| ▸ | S27 | A" | 0.000 | 7.124 eV |
| ▸ | S28 | A' | 0.008 | 7.128 eV |
| ▸ | S29 | A" | 0.000 | 7.310 eV |
| ▸ | S30 | A" | 0.000 | 7.320 eV |
| ▸ | S31 | A' | 0.013 | 7.409 eV |
| ▸ | S32 | A" | 0.001 | 7.414 eV |
| ▸ | S33 | A" | 0.000 | 7.443 eV |
| ▸ | S34 | A" | 0.000 | 7.588 eV |
| ▸ | S35 | A' | 0.165 | 7.592 eV |
| ▸ | S36 | A' | 0.108 | 7.662 eV |
| ▸ | S37 | A" | 0.004 | 7.697 eV |
| ▸ | S38 | A" | 0.001 | 7.734 eV |
| ▸ | S39 | A" | 0.000 | 7.760 eV |
| ▸ | S40 | A" | 0.006 | 7.786 eV |
| ▸ | S41 | A' | 0.923 | 7.835 eV |
| ▸ | S42 | A' | 0.010 | 7.907 eV |
| ▸ | S43 | A" | 0.000 | 7.941 eV |
| ▸ | S44 | A" | 0.002 | 7.977 eV |
| ▸ | S45 | A' | 0.078 | 7.997 eV |
| ▸ | S46 | A" | 0.001 | 8.002 eV |
| ▸ | S47 | A" | 0.004 | 8.031 eV |
| ▸ | S48 | A' | 0.141 | 8.032 eV |
| ▸ | S49 | A" | 0.000 | 8.078 eV |
| ▸ | S50 | A" | 0.000 | 8.088 eV |
| ▸ | S51 | A' | 0.041 | 8.111 eV |
| ▸ | S52 | A" | 0.002 | 8.122 eV |
| ▸ | S53 | A" | 0.004 | 8.139 eV |
| ▸ | S54 | A' | 0.003 | 8.191 eV |
| ▸ | S55 | A" | 0.001 | 8.231 eV |
| ▸ | S56 | A' | 0.004 | 8.243 eV |
| ▸ | S57 | A" | 0.001 | 8.253 eV |
| ▸ | S58 | A" | 0.002 | 8.294 eV |
| ▸ | S59 | A' | 0.057 | 8.326 eV |
| ▸ | S60 | A" | 0.000 | 8.339 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 13:45:30
Added 2026-09-10 20:20:09
Legacy ID None
System
Full Name 8-Methylbenzo[k]fluoranthene
Short Name 8-methylbenzo(k)fluoranthene
PubChem CID 13440508
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 |
|---|---|---|---|---|---|---|---|
| 1423 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix