TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.040 | 3.540 eV |
| ▸ | S2 | A' | 0.288 | 3.960 eV |
| ▸ | S3 | A' | 0.056 | 4.112 eV |
| ▸ | S4 | A' | 0.600 | 4.475 eV |
| ▸ | S5 | A' | 0.212 | 4.846 eV |
| ▸ | S6 | A' | 0.076 | 4.969 eV |
| ▸ | S7 | A' | 0.039 | 5.145 eV |
| ▸ | S8 | A' | 0.183 | 5.309 eV |
| ▸ | S9 | A' | 0.868 | 5.403 eV |
| ▸ | S10 | A' | 0.206 | 5.573 eV |
| ▸ | S11 | A' | 0.007 | 5.688 eV |
| ▸ | S12 | A' | 0.988 | 5.756 eV |
| ▸ | S13 | A' | 0.086 | 5.946 eV |
| ▸ | S14 | A' | 0.032 | 6.014 eV |
| ▸ | S15 | A' | 0.384 | 6.202 eV |
| ▸ | S16 | A' | 0.102 | 6.223 eV |
| ▸ | S17 | A' | 0.061 | 6.276 eV |
| ▸ | S18 | A" | 0.000 | 6.364 eV |
| ▸ | S19 | A' | 0.003 | 6.401 eV |
| ▸ | S20 | A' | 0.117 | 6.442 eV |
| ▸ | S21 | A" | 0.000 | 6.477 eV |
| ▸ | S22 | A' | 0.288 | 6.529 eV |
| ▸ | S23 | A' | 0.054 | 6.580 eV |
| ▸ | S24 | A' | 0.035 | 6.778 eV |
| ▸ | S25 | A' | 0.329 | 6.806 eV |
| ▸ | S26 | A' | 0.249 | 6.871 eV |
| ▸ | S27 | A" | 0.000 | 6.958 eV |
| ▸ | S28 | A' | 0.193 | 6.966 eV |
| ▸ | S29 | A" | 0.000 | 6.997 eV |
| ▸ | S30 | A" | 0.000 | 7.006 eV |
| ▸ | S31 | A" | 0.000 | 7.114 eV |
| ▸ | S32 | A' | 0.204 | 7.134 eV |
| ▸ | S33 | A' | 0.037 | 7.207 eV |
| ▸ | S34 | A" | 0.000 | 7.207 eV |
| ▸ | S35 | A" | 0.000 | 7.267 eV |
| ▸ | S36 | A' | 0.048 | 7.306 eV |
| ▸ | S37 | A' | 0.063 | 7.347 eV |
| ▸ | S38 | A" | 0.002 | 7.389 eV |
| ▸ | S39 | A" | 0.000 | 7.401 eV |
| ▸ | S40 | A' | 0.146 | 7.434 eV |
| ▸ | S41 | A" | 0.000 | 7.445 eV |
| ▸ | S42 | A" | 0.003 | 7.494 eV |
| ▸ | S43 | A' | 0.079 | 7.500 eV |
| ▸ | S44 | A' | 0.007 | 7.574 eV |
| ▸ | S45 | A" | 0.007 | 7.583 eV |
| ▸ | S46 | A" | 0.000 | 7.625 eV |
| ▸ | S47 | A' | 0.004 | 7.654 eV |
| ▸ | S48 | A" | 0.000 | 7.677 eV |
| ▸ | S49 | A" | 0.000 | 7.706 eV |
| ▸ | S50 | A" | 0.000 | 7.755 eV |
| ▸ | S51 | A" | 0.001 | 7.763 eV |
| ▸ | S52 | A' | 0.360 | 7.766 eV |
| ▸ | S53 | A" | 0.007 | 7.816 eV |
| ▸ | S54 | A' | 0.384 | 7.845 eV |
| ▸ | S55 | A' | 0.002 | 7.877 eV |
| ▸ | S56 | A' | 0.200 | 7.885 eV |
| ▸ | S57 | A" | 0.000 | 7.897 eV |
| ▸ | S58 | A' | 0.012 | 7.919 eV |
| ▸ | S59 | A" | 0.000 | 7.938 eV |
| ▸ | S60 | A" | 0.002 | 7.967 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25103.35
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 19:00:58
Added 2026-09-10 21:16:07
Legacy ID None
System
Full Name Dibenzo[b,j]fluoranthene
Short Name dibenzo[b,j]fluoranthene
PubChem CID 13766934
Formula C24H14
Mass 302.4 u
Point Group Cs
Orientation xy
Aliases
hexacyclo[11.10.1.0^{3,8}.0^{9,24}.0^{14,23}.0^{15,20}]tetracosa-1,3,5,7,9(24),10,12,14(23),15,17,19,21-dodecaene
Naphth[1,2-e]acephenanthrylene
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 |
|---|---|---|---|---|---|---|---|
| 1652 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix