TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.300 | 3.867 eV |
| ▸ | S2 | A' | 0.004 | 4.035 eV |
| ▸ | S3 | A' | 0.085 | 4.240 eV |
| ▸ | S4 | A' | 0.285 | 4.515 eV |
| ▸ | S5 | A' | 0.359 | 4.603 eV |
| ▸ | S6 | A' | 0.732 | 4.977 eV |
| ▸ | S7 | A' | 0.314 | 5.222 eV |
| ▸ | S8 | A' | 0.350 | 5.347 eV |
| ▸ | S9 | A' | 0.761 | 5.370 eV |
| ▸ | S10 | A' | 0.371 | 5.491 eV |
| ▸ | S11 | A' | 0.008 | 5.683 eV |
| ▸ | S12 | A' | 0.547 | 5.880 eV |
| ▸ | S13 | A' | 0.197 | 5.984 eV |
| ▸ | S14 | A' | 0.489 | 6.023 eV |
| ▸ | S15 | A' | 0.026 | 6.210 eV |
| ▸ | S16 | A' | 0.191 | 6.249 eV |
| ▸ | S17 | A' | 0.129 | 6.374 eV |
| ▸ | S18 | A' | 0.029 | 6.424 eV |
| ▸ | S19 | A' | 0.052 | 6.551 eV |
| ▸ | S20 | A' | 0.022 | 6.614 eV |
| ▸ | S21 | A" | 0.000 | 6.620 eV |
| ▸ | S22 | A' | 0.344 | 6.724 eV |
| ▸ | S23 | A' | 0.122 | 6.758 eV |
| ▸ | S24 | A" | 0.000 | 6.794 eV |
| ▸ | S25 | A' | 0.158 | 6.835 eV |
| ▸ | S26 | A' | 0.010 | 6.867 eV |
| ▸ | S27 | A" | 0.000 | 6.878 eV |
| ▸ | S28 | A" | 0.000 | 6.914 eV |
| ▸ | S29 | A" | 0.000 | 7.006 eV |
| ▸ | S30 | A' | 0.010 | 7.032 eV |
| ▸ | S31 | A' | 0.092 | 7.043 eV |
| ▸ | S32 | A" | 0.000 | 7.111 eV |
| ▸ | S33 | A' | 0.023 | 7.156 eV |
| ▸ | S34 | A" | 0.001 | 7.166 eV |
| ▸ | S35 | A" | 0.000 | 7.278 eV |
| ▸ | S36 | A' | 0.007 | 7.306 eV |
| ▸ | S37 | A" | 0.001 | 7.330 eV |
| ▸ | S38 | A' | 0.066 | 7.337 eV |
| ▸ | S39 | A" | 0.001 | 7.339 eV |
| ▸ | S40 | A" | 0.002 | 7.362 eV |
| ▸ | S41 | A' | 0.030 | 7.403 eV |
| ▸ | S42 | A" | 0.001 | 7.413 eV |
| ▸ | S43 | A' | 0.070 | 7.479 eV |
| ▸ | S44 | A' | 0.091 | 7.583 eV |
| ▸ | S45 | A" | 0.000 | 7.584 eV |
| ▸ | S46 | A" | 0.000 | 7.593 eV |
| ▸ | S47 | A' | 0.126 | 7.651 eV |
| ▸ | S48 | A" | 0.000 | 7.703 eV |
| ▸ | S49 | A" | 0.003 | 7.714 eV |
| ▸ | S50 | A' | 0.112 | 7.755 eV |
| ▸ | S51 | A" | 0.001 | 7.763 eV |
| ▸ | S52 | A" | 0.001 | 7.808 eV |
| ▸ | S53 | A" | 0.004 | 7.818 eV |
| ▸ | S54 | A' | 0.071 | 7.818 eV |
| ▸ | S55 | A" | 0.002 | 7.854 eV |
| ▸ | S56 | A' | 0.033 | 7.891 eV |
| ▸ | S57 | A' | 0.121 | 7.951 eV |
| ▸ | S58 | A" | 0.000 | 7.958 eV |
| ▸ | S59 | A" | 0.000 | 7.988 eV |
| ▸ | S60 | A' | 0.271 | 8.028 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25103.40
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 18:55:39
Added 2026-09-10 21:16:25
Legacy ID None
System
Full Name Dibenzo[b,k]fluoranthene
Short Name dibenzo(b,k)fluoranthene
PubChem CID 43254
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^{16,21}]tetracosa-1,3,5,7,9(24),10,12,14,16,18,20,22-dodecaene
Naphth[2,3-e]acephenanthrylene
Naphtho[2,3-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 |
|---|---|---|---|---|---|---|---|
| 1653 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix