TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.393 | 3.275 eV |
| ▸ | S2 | A' | 0.015 | 3.693 eV |
| ▸ | S3 | A' | 0.022 | 4.057 eV |
| ▸ | S4 | A' | 0.096 | 4.224 eV |
| ▸ | S5 | A' | 0.014 | 4.318 eV |
| ▸ | S6 | A' | 0.211 | 4.824 eV |
| ▸ | S7 | A' | 0.482 | 5.099 eV |
| ▸ | S8 | A' | 0.792 | 5.194 eV |
| ▸ | S9 | A' | 0.363 | 5.338 eV |
| ▸ | S10 | A' | 0.005 | 5.488 eV |
| ▸ | S11 | A' | 0.734 | 5.553 eV |
| ▸ | S12 | A' | 0.083 | 5.855 eV |
| ▸ | S13 | A' | 0.316 | 5.910 eV |
| ▸ | S14 | A' | 0.137 | 6.052 eV |
| ▸ | S15 | A' | 0.556 | 6.105 eV |
| ▸ | S16 | A" | 0.000 | 6.147 eV |
| ▸ | S17 | A' | 0.291 | 6.183 eV |
| ▸ | S18 | A' | 0.130 | 6.281 eV |
| ▸ | S19 | A" | 0.000 | 6.330 eV |
| ▸ | S20 | A' | 0.361 | 6.375 eV |
| ▸ | S21 | A' | 0.107 | 6.441 eV |
| ▸ | S22 | A' | 0.226 | 6.497 eV |
| ▸ | S23 | A' | 0.084 | 6.588 eV |
| ▸ | S24 | A" | 0.001 | 6.617 eV |
| ▸ | S25 | A' | 0.415 | 6.650 eV |
| ▸ | S26 | A" | 0.000 | 6.726 eV |
| ▸ | S27 | A' | 0.081 | 6.742 eV |
| ▸ | S28 | A" | 0.000 | 6.825 eV |
| ▸ | S29 | A' | 0.337 | 6.832 eV |
| ▸ | S30 | A' | 0.038 | 6.853 eV |
| ▸ | S31 | A" | 0.000 | 6.881 eV |
| ▸ | S32 | A' | 0.049 | 6.897 eV |
| ▸ | S33 | A" | 0.000 | 6.960 eV |
| ▸ | S34 | A" | 0.000 | 7.029 eV |
| ▸ | S35 | A" | 0.000 | 7.121 eV |
| ▸ | S36 | A" | 0.000 | 7.157 eV |
| ▸ | S37 | A' | 0.030 | 7.160 eV |
| ▸ | S38 | A' | 0.075 | 7.273 eV |
| ▸ | S39 | A' | 0.188 | 7.311 eV |
| ▸ | S40 | A' | 0.152 | 7.340 eV |
| ▸ | S41 | A" | 0.000 | 7.372 eV |
| ▸ | S42 | A' | 0.051 | 7.442 eV |
| ▸ | S43 | A" | 0.000 | 7.449 eV |
| ▸ | S44 | A" | 0.000 | 7.538 eV |
| ▸ | S45 | A' | 0.078 | 7.585 eV |
| ▸ | S46 | A" | 0.006 | 7.606 eV |
| ▸ | S47 | A' | 0.081 | 7.620 eV |
| ▸ | S48 | A" | 0.000 | 7.632 eV |
| ▸ | S49 | A" | 0.002 | 7.665 eV |
| ▸ | S50 | A' | 0.054 | 7.672 eV |
| ▸ | S51 | A" | 0.000 | 7.683 eV |
| ▸ | S52 | A" | 0.000 | 7.694 eV |
| ▸ | S53 | A' | 0.004 | 7.730 eV |
| ▸ | S54 | A" | 0.003 | 7.761 eV |
| ▸ | S55 | A" | 0.003 | 7.854 eV |
| ▸ | S56 | A' | 0.070 | 7.902 eV |
| ▸ | S57 | A" | 0.000 | 7.928 eV |
| ▸ | S58 | A' | 0.051 | 7.968 eV |
| ▸ | S59 | A" | 0.001 | 7.991 eV |
| ▸ | S60 | A" | 0.000 | 8.002 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25103.05
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 19:21:02
Added 2026-09-10 21:30:27
Legacy ID None
System
Full Name Dibenzo[a,k]fluoranthene
Short Name naphth(2,3-a)aceanthrylene
PubChem CID 158414
Formula C24H14
Mass 302.4 u
Point Group Cs
Orientation yx
Aliases
dibenzo[a, k]fluoranthene
hexacyclo[11.10.1.0^{2,7}.0^{9,24}.0^{14,23}.0^{16,21}]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene
Naphth[2,3-a]aceanthrylene
Naphtho[2,3-a]aceanthrylene
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 |
|---|---|---|---|---|---|---|---|
| 1709 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix