TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.052 | 3.533 eV |
| ▸ | S2 | A' | 0.262 | 3.933 eV |
| ▸ | S3 | A' | 0.066 | 4.104 eV |
| ▸ | S4 | A' | 0.434 | 4.469 eV |
| ▸ | S5 | A' | 0.195 | 4.828 eV |
| ▸ | S6 | A' | 0.007 | 4.997 eV |
| ▸ | S7 | A' | 0.332 | 5.148 eV |
| ▸ | S8 | A' | 0.092 | 5.273 eV |
| ▸ | S9 | A' | 0.535 | 5.427 eV |
| ▸ | S10 | A' | 0.376 | 5.511 eV |
| ▸ | S11 | A' | 0.074 | 5.748 eV |
| ▸ | S12 | A' | 0.588 | 5.788 eV |
| ▸ | S13 | A' | 0.023 | 5.869 eV |
| ▸ | S14 | A' | 0.118 | 6.091 eV |
| ▸ | S15 | A' | 0.198 | 6.141 eV |
| ▸ | S16 | A' | 0.078 | 6.208 eV |
| ▸ | S17 | A" | 0.000 | 6.258 eV |
| ▸ | S18 | A' | 0.012 | 6.306 eV |
| ▸ | S19 | A' | 0.208 | 6.383 eV |
| ▸ | S20 | A' | 0.597 | 6.485 eV |
| ▸ | S21 | A' | 0.069 | 6.545 eV |
| ▸ | S22 | A" | 0.000 | 6.570 eV |
| ▸ | S23 | A' | 0.338 | 6.614 eV |
| ▸ | S24 | A' | 0.219 | 6.681 eV |
| ▸ | S25 | A' | 0.156 | 6.767 eV |
| ▸ | S26 | A' | 0.507 | 6.870 eV |
| ▸ | S27 | A" | 0.000 | 6.931 eV |
| ▸ | S28 | A" | 0.000 | 6.941 eV |
| ▸ | S29 | A" | 0.000 | 6.989 eV |
| ▸ | S30 | A' | 0.142 | 7.049 eV |
| ▸ | S31 | A' | 0.040 | 7.068 eV |
| ▸ | S32 | A" | 0.000 | 7.094 eV |
| ▸ | S33 | A' | 0.074 | 7.251 eV |
| ▸ | S34 | A" | 0.000 | 7.253 eV |
| ▸ | S35 | A" | 0.000 | 7.293 eV |
| ▸ | S36 | A' | 0.095 | 7.307 eV |
| ▸ | S37 | A" | 0.001 | 7.364 eV |
| ▸ | S38 | A" | 0.001 | 7.401 eV |
| ▸ | S39 | A' | 0.482 | 7.412 eV |
| ▸ | S40 | A" | 0.000 | 7.476 eV |
| ▸ | S41 | A' | 0.054 | 7.506 eV |
| ▸ | S42 | A' | 0.092 | 7.517 eV |
| ▸ | S43 | A" | 0.000 | 7.530 eV |
| ▸ | S44 | A' | 0.049 | 7.541 eV |
| ▸ | S45 | A" | 0.007 | 7.590 eV |
| ▸ | S46 | A' | 0.104 | 7.599 eV |
| ▸ | S47 | A' | 0.026 | 7.625 eV |
| ▸ | S48 | A" | 0.001 | 7.649 eV |
| ▸ | S49 | A" | 0.002 | 7.676 eV |
| ▸ | S50 | A" | 0.000 | 7.694 eV |
| ▸ | S51 | A" | 0.000 | 7.707 eV |
| ▸ | S52 | A" | 0.003 | 7.752 eV |
| ▸ | S53 | A' | 0.178 | 7.759 eV |
| ▸ | S54 | A' | 0.050 | 7.794 eV |
| ▸ | S55 | A" | 0.000 | 7.802 eV |
| ▸ | S56 | A' | 0.059 | 7.886 eV |
| ▸ | S57 | A" | 0.000 | 7.900 eV |
| ▸ | S58 | A' | 0.000 | 7.923 eV |
| ▸ | S59 | A" | 0.002 | 7.942 eV |
| ▸ | S60 | A' | 0.037 | 7.979 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25103.34
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 19:10:22
Added 2026-09-10 21:16:43
Legacy ID None
System
Full Name Dibenzo[b,l]fluoranthene
Short Name dibenzo[b,l]fluoranthene
PubChem CID 13766935
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^{17,22}]tetracosa-1,3,5,7,9(24),10,12,14(23),15,17,19,21-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 |
|---|---|---|---|---|---|---|---|
| 1654 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix