TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.158 | 3.461 eV |
| ▸ | S2 | A' | 0.137 | 3.657 eV |
| ▸ | S3 | A' | 0.050 | 3.934 eV |
| ▸ | S4 | A' | 0.436 | 4.554 eV |
| ▸ | S5 | A' | 0.431 | 4.838 eV |
| ▸ | S6 | A' | 0.408 | 4.923 eV |
| ▸ | S7 | A' | 0.127 | 5.032 eV |
| ▸ | S8 | A' | 0.289 | 5.160 eV |
| ▸ | S9 | A' | 0.167 | 5.315 eV |
| ▸ | S10 | A' | 0.009 | 5.456 eV |
| ▸ | S11 | A' | 0.311 | 5.472 eV |
| ▸ | S12 | A' | 0.075 | 5.726 eV |
| ▸ | S13 | A' | 0.292 | 5.920 eV |
| ▸ | S14 | A' | 0.183 | 6.005 eV |
| ▸ | S15 | A' | 0.103 | 6.112 eV |
| ▸ | S16 | A" | 0.000 | 6.169 eV |
| ▸ | S17 | A' | 0.439 | 6.280 eV |
| ▸ | S18 | A" | 0.000 | 6.314 eV |
| ▸ | S19 | A' | 1.196 | 6.389 eV |
| ▸ | S20 | A' | 0.031 | 6.453 eV |
| ▸ | S21 | A' | 0.139 | 6.522 eV |
| ▸ | S22 | A' | 0.021 | 6.598 eV |
| ▸ | S23 | A' | 0.046 | 6.660 eV |
| ▸ | S24 | A' | 0.108 | 6.719 eV |
| ▸ | S25 | A' | 0.038 | 6.762 eV |
| ▸ | S26 | A" | 0.001 | 6.880 eV |
| ▸ | S27 | A" | 0.000 | 6.889 eV |
| ▸ | S28 | A' | 0.139 | 6.890 eV |
| ▸ | S29 | A" | 0.000 | 6.938 eV |
| ▸ | S30 | A' | 0.235 | 6.961 eV |
| ▸ | S31 | A" | 0.001 | 6.987 eV |
| ▸ | S32 | A' | 0.095 | 7.104 eV |
| ▸ | S33 | A' | 0.076 | 7.135 eV |
| ▸ | S34 | A" | 0.001 | 7.199 eV |
| ▸ | S35 | A" | 0.002 | 7.222 eV |
| ▸ | S36 | A" | 0.000 | 7.272 eV |
| ▸ | S37 | A' | 0.150 | 7.304 eV |
| ▸ | S38 | A' | 0.030 | 7.324 eV |
| ▸ | S39 | A" | 0.001 | 7.369 eV |
| ▸ | S40 | A' | 0.196 | 7.428 eV |
| ▸ | S41 | A" | 0.002 | 7.428 eV |
| ▸ | S42 | A" | 0.001 | 7.459 eV |
| ▸ | S43 | A" | 0.002 | 7.474 eV |
| ▸ | S44 | A' | 0.096 | 7.542 eV |
| ▸ | S45 | A' | 0.373 | 7.595 eV |
| ▸ | S46 | A" | 0.000 | 7.610 eV |
| ▸ | S47 | A' | 0.110 | 7.632 eV |
| ▸ | S48 | A" | 0.000 | 7.634 eV |
| ▸ | S49 | A' | 0.001 | 7.662 eV |
| ▸ | S50 | A" | 0.001 | 7.669 eV |
| ▸ | S51 | A" | 0.000 | 7.704 eV |
| ▸ | S52 | A' | 0.193 | 7.761 eV |
| ▸ | S53 | A" | 0.002 | 7.789 eV |
| ▸ | S54 | A' | 0.110 | 7.806 eV |
| ▸ | S55 | A" | 0.001 | 7.827 eV |
| ▸ | S56 | A' | 0.109 | 7.861 eV |
| ▸ | S57 | A" | 0.003 | 7.886 eV |
| ▸ | S58 | A" | 0.000 | 7.924 eV |
| ▸ | S59 | A' | 0.001 | 7.970 eV |
| ▸ | S60 | A' | 0.151 | 8.001 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25103.13
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 18:49:37
Added 2026-09-10 21:11:51
Legacy ID None
System
Full Name Dibenz[a,j]aceanthrylene
Short Name dibenz(a,j)aceanthrylene
PubChem CID 9145
Formula C24H14
Mass 302.4 u
Point Group Cs
Orientation xy
Aliases
hexacyclo[11.10.1.0^{2,11}.0^{5,10}.0^{17,24}.0^{18,23}]tetracosa-1(24),2(11),3,5,7,9,12,14,16,18,20,22-dodecaene
Indeno[1,2,3-ij]tetraphene
Naphtho[2,1-a]fluoranthene
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 |
|---|---|---|---|---|---|---|---|
| 1638 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix