TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.103 | 2.964 eV |
| ▸ | S2 | — | 0.236 | 3.450 eV |
| ▸ | S3 | — | 0.055 | 3.984 eV |
| ▸ | S4 | — | 0.031 | 4.198 eV |
| ▸ | S5 | — | 0.239 | 4.588 eV |
| ▸ | S6 | — | 0.107 | 4.677 eV |
| ▸ | S7 | — | 0.244 | 4.986 eV |
| ▸ | S8 | — | 0.064 | 5.091 eV |
| ▸ | S9 | — | 0.016 | 5.258 eV |
| ▸ | S10 | — | 0.124 | 5.349 eV |
| ▸ | S11 | — | 0.002 | 5.433 eV |
| ▸ | S12 | — | 0.183 | 5.582 eV |
| ▸ | S13 | — | 0.852 | 5.696 eV |
| ▸ | S14 | — | 0.092 | 5.874 eV |
| ▸ | S15 | — | 0.115 | 5.985 eV |
| ▸ | S16 | — | 0.057 | 6.109 eV |
| ▸ | S17 | — | 0.019 | 6.129 eV |
| ▸ | S18 | — | 0.064 | 6.164 eV |
| ▸ | S19 | — | 0.703 | 6.212 eV |
| ▸ | S20 | — | 0.203 | 6.301 eV |
| ▸ | S21 | — | 0.139 | 6.402 eV |
| ▸ | S22 | — | 1.342 | 6.464 eV |
| ▸ | S23 | — | 0.026 | 6.528 eV |
| ▸ | S24 | — | 0.306 | 6.572 eV |
| ▸ | S25 | — | 0.108 | 6.648 eV |
| ▸ | S26 | — | 0.129 | 6.708 eV |
| ▸ | S27 | — | 0.056 | 6.717 eV |
| ▸ | S28 | — | 0.077 | 6.747 eV |
| ▸ | S29 | — | 0.092 | 6.804 eV |
| ▸ | S30 | — | 0.008 | 6.838 eV |
| ▸ | S31 | — | 0.013 | 6.936 eV |
| ▸ | S32 | — | 0.022 | 6.938 eV |
| ▸ | S33 | — | 0.029 | 6.972 eV |
| ▸ | S34 | — | 0.023 | 6.994 eV |
| ▸ | S35 | — | 0.012 | 7.037 eV |
| ▸ | S36 | — | 0.426 | 7.118 eV |
| ▸ | S37 | — | 0.003 | 7.196 eV |
| ▸ | S38 | — | 0.051 | 7.222 eV |
| ▸ | S39 | — | 0.006 | 7.290 eV |
| ▸ | S40 | — | 0.014 | 7.299 eV |
| ▸ | S41 | — | 0.083 | 7.398 eV |
| ▸ | S42 | — | 0.010 | 7.409 eV |
| ▸ | S43 | — | 0.106 | 7.437 eV |
| ▸ | S44 | — | 0.044 | 7.465 eV |
| ▸ | S45 | — | 0.011 | 7.497 eV |
| ▸ | S46 | — | 0.010 | 7.522 eV |
| ▸ | S47 | — | 0.023 | 7.549 eV |
| ▸ | S48 | — | 0.002 | 7.581 eV |
| ▸ | S49 | — | 0.072 | 7.630 eV |
| ▸ | S50 | — | 0.045 | 7.649 eV |
| ▸ | S51 | — | 0.009 | 7.655 eV |
| ▸ | S52 | — | 0.032 | 7.688 eV |
| ▸ | S53 | — | 0.119 | 7.699 eV |
| ▸ | S54 | — | 0.038 | 7.725 eV |
| ▸ | S55 | — | 0.013 | 7.755 eV |
| ▸ | S56 | — | 0.030 | 7.787 eV |
| ▸ | S57 | — | 0.007 | 7.816 eV |
| ▸ | S58 | — | 0.088 | 7.876 eV |
| ▸ | S59 | — | 0.072 | 7.886 eV |
| ▸ | S60 | — | 0.015 | 7.911 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25102.77
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 18:55:18
Added 2026-09-10 21:14:18
Legacy ID None
System
Full Name Dibenzo[a,l]fluoranthene
Short Name dibenzo(a,l)fluoranthene
PubChem CID 13766933
Formula C24H14
Mass 302.4 u
Point Group C1
Orientation xy
Aliases hexacyclo[11.10.1.0^{2,7}.0^{9,24}.0^{14,23}.0^{17,22}]tetracosa-1(24),2,4,6,8,10,12,14(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 |
|---|---|---|---|---|---|---|---|
| 1646 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix