TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.063 | 2.999 eV |
| ▸ | S2 | A' | 0.299 | 3.407 eV |
| ▸ | S3 | A' | 0.055 | 4.023 eV |
| ▸ | S4 | A' | 0.096 | 4.247 eV |
| ▸ | S5 | A' | 0.097 | 4.723 eV |
| ▸ | S6 | A' | 0.005 | 4.789 eV |
| ▸ | S7 | A' | 0.113 | 4.988 eV |
| ▸ | S8 | A' | 0.775 | 5.125 eV |
| ▸ | S9 | A' | 0.104 | 5.201 eV |
| ▸ | S10 | A' | 0.176 | 5.466 eV |
| ▸ | S11 | A' | 0.674 | 5.587 eV |
| ▸ | S12 | A' | 0.292 | 5.597 eV |
| ▸ | S13 | A' | 0.098 | 5.718 eV |
| ▸ | S14 | A' | 0.021 | 5.973 eV |
| ▸ | S15 | A' | 0.294 | 5.988 eV |
| ▸ | S16 | A" | 0.000 | 5.989 eV |
| ▸ | S17 | A" | 0.000 | 6.073 eV |
| ▸ | S18 | A' | 0.002 | 6.162 eV |
| ▸ | S19 | A' | 0.977 | 6.313 eV |
| ▸ | S20 | A' | 0.409 | 6.337 eV |
| ▸ | S21 | A' | 0.102 | 6.431 eV |
| ▸ | S22 | A' | 0.592 | 6.529 eV |
| ▸ | S23 | A" | 0.000 | 6.625 eV |
| ▸ | S24 | A' | 0.110 | 6.668 eV |
| ▸ | S25 | A' | 0.015 | 6.686 eV |
| ▸ | S26 | A" | 0.000 | 6.719 eV |
| ▸ | S27 | A" | 0.000 | 6.805 eV |
| ▸ | S28 | A' | 0.019 | 6.811 eV |
| ▸ | S29 | A' | 0.161 | 6.921 eV |
| ▸ | S30 | A" | 0.000 | 6.929 eV |
| ▸ | S31 | A' | 0.054 | 6.941 eV |
| ▸ | S32 | A" | 0.001 | 6.986 eV |
| ▸ | S33 | A' | 0.138 | 7.001 eV |
| ▸ | S34 | A" | 0.000 | 7.052 eV |
| ▸ | S35 | A' | 0.098 | 7.052 eV |
| ▸ | S36 | A" | 0.000 | 7.100 eV |
| ▸ | S37 | A' | 0.065 | 7.169 eV |
| ▸ | S38 | A" | 0.000 | 7.200 eV |
| ▸ | S39 | A' | 0.011 | 7.315 eV |
| ▸ | S40 | A' | 0.106 | 7.369 eV |
| ▸ | S41 | A" | 0.001 | 7.395 eV |
| ▸ | S42 | A' | 0.209 | 7.395 eV |
| ▸ | S43 | A' | 0.119 | 7.484 eV |
| ▸ | S44 | A' | 0.169 | 7.534 eV |
| ▸ | S45 | A" | 0.001 | 7.536 eV |
| ▸ | S46 | A" | 0.004 | 7.543 eV |
| ▸ | S47 | A" | 0.000 | 7.560 eV |
| ▸ | S48 | A' | 0.133 | 7.615 eV |
| ▸ | S49 | A" | 0.003 | 7.619 eV |
| ▸ | S50 | A" | 0.002 | 7.662 eV |
| ▸ | S51 | A' | 0.062 | 7.676 eV |
| ▸ | S52 | A" | 0.000 | 7.730 eV |
| ▸ | S53 | A" | 0.001 | 7.753 eV |
| ▸ | S54 | A" | 0.008 | 7.834 eV |
| ▸ | S55 | A' | 0.033 | 7.852 eV |
| ▸ | S56 | A" | 0.000 | 7.853 eV |
| ▸ | S57 | A' | 0.886 | 7.885 eV |
| ▸ | S58 | A" | 0.000 | 7.922 eV |
| ▸ | S59 | A" | 0.000 | 7.956 eV |
| ▸ | S60 | A" | 0.009 | 8.006 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25102.90
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 19:12:46
Added 2026-09-10 21:29:59
Legacy ID None
System
Full Name Dibenzo[a,j]fluoranthene
Short Name naphth(2,1-a)aceanthrylene
PubChem CID 156610
Formula C24H14
Mass 302.4 u
Point Group Cs
Orientation xy
Aliases
hexacyclo[11.10.1.0^{2,7}.0^{9,24}.0^{14,23}.0^{15,20}]tetracosa-1(24),2,4,6,8,10,12,14(23),15,17,19,21-dodecaene
naphth[2,1-a]aceanthrylene
Naphtho[2,1-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 |
|---|---|---|---|---|---|---|---|
| 1707 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix