TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B1 | 0.063 | 3.232 eV |
| ▸ | S2 | A1 | 0.148 | 3.866 eV |
| ▸ | S3 | A1 | 0.353 | 4.270 eV |
| ▸ | S4 | B1 | 0.091 | 4.449 eV |
| ▸ | S5 | A1 | 0.223 | 4.761 eV |
| ▸ | S6 | B1 | 0.008 | 4.873 eV |
| ▸ | S7 | A1 | 0.163 | 5.205 eV |
| ▸ | S8 | B1 | 0.029 | 5.258 eV |
| ▸ | S9 | A1 | 0.060 | 5.368 eV |
| ▸ | S10 | B1 | 0.004 | 5.499 eV |
| ▸ | S11 | B1 | 0.397 | 5.575 eV |
| ▸ | S12 | A1 | 0.242 | 5.642 eV |
| ▸ | S13 | B1 | 0.454 | 5.859 eV |
| ▸ | S14 | A1 | 0.257 | 5.898 eV |
| ▸ | S15 | B2 | 0.000 | 6.128 eV |
| ▸ | S16 | B1 | 0.609 | 6.144 eV |
| ▸ | S17 | A1 | 0.005 | 6.204 eV |
| ▸ | S18 | B1 | 0.000 | 6.256 eV |
| ▸ | S19 | A2 | 0.000 | 6.327 eV |
| ▸ | S20 | B1 | 0.249 | 6.440 eV |
| ▸ | S21 | A1 | 0.070 | 6.509 eV |
| ▸ | S22 | A1 | 0.041 | 6.656 eV |
| ▸ | S23 | B1 | 0.012 | 6.678 eV |
| ▸ | S24 | B1 | 0.017 | 6.694 eV |
| ▸ | S25 | B2 | 0.000 | 6.819 eV |
| ▸ | S26 | A1 | 0.603 | 6.831 eV |
| ▸ | S27 | B1 | 0.211 | 6.848 eV |
| ▸ | S28 | A2 | 0.000 | 6.884 eV |
| ▸ | S29 | A1 | 0.258 | 6.985 eV |
| ▸ | S30 | B2 | 0.001 | 7.047 eV |
| ▸ | S31 | A1 | 0.073 | 7.066 eV |
| ▸ | S32 | B1 | 1.331 | 7.099 eV |
| ▸ | S33 | A2 | 0.000 | 7.134 eV |
| ▸ | S34 | A2 | 0.000 | 7.164 eV |
| ▸ | S35 | A1 | 0.003 | 7.234 eV |
| ▸ | S36 | B2 | 0.001 | 7.280 eV |
| ▸ | S37 | B1 | 0.057 | 7.281 eV |
| ▸ | S38 | A1 | 0.224 | 7.332 eV |
| ▸ | S39 | B2 | 0.002 | 7.370 eV |
| ▸ | S40 | A2 | 0.000 | 7.371 eV |
| ▸ | S41 | A1 | 0.118 | 7.440 eV |
| ▸ | S42 | A2 | 0.000 | 7.482 eV |
| ▸ | S43 | B1 | 0.220 | 7.538 eV |
| ▸ | S44 | A2 | 0.000 | 7.581 eV |
| ▸ | S45 | B1 | 0.013 | 7.603 eV |
| ▸ | S46 | B2 | 0.007 | 7.608 eV |
| ▸ | S47 | B2 | 0.011 | 7.645 eV |
| ▸ | S48 | B2 | 0.004 | 7.670 eV |
| ▸ | S49 | A1 | 0.006 | 7.685 eV |
| ▸ | S50 | B1 | 0.097 | 7.696 eV |
| ▸ | S51 | A2 | 0.000 | 7.787 eV |
| ▸ | S52 | A1 | 0.158 | 7.793 eV |
| ▸ | S53 | A2 | 0.000 | 7.805 eV |
| ▸ | S54 | B2 | 0.000 | 7.819 eV |
| ▸ | S55 | B1 | 0.195 | 7.864 eV |
| ▸ | S56 | A1 | 0.157 | 7.869 eV |
| ▸ | S57 | B1 | 0.179 | 7.917 eV |
| ▸ | S58 | B2 | 0.001 | 7.920 eV |
| ▸ | S59 | B2 | 0.004 | 7.956 eV |
| ▸ | S60 | A2 | 0.000 | 7.962 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25103.13
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 19:08:38
Added 2026-09-10 21:19:37
Legacy ID None
System
Full Name Dibenzo[j,l]fluoranthene
Short Name dibenzo[j,l]fluoranthene
PubChem CID 6428082
Formula C24H14
Mass 302.4 u
Point Group C2v
Orientation zx
Aliases hexacyclo[14.7.1.0^{2,15}.0^{3,8}.0^{9,14}.0^{20,24}]tetracosa-1(23),2(15),3,5,7,9,11,13,16,18,20(24),21-dodecaene
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 |
|---|---|---|---|---|---|---|---|
| 1663 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix