TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A1 | 0.068 | 3.417 eV |
| ▸ | S2 | B2 | 0.004 | 3.631 eV |
| ▸ | S3 | B2 | 1.599 | 4.425 eV |
| ▸ | S4 | A1 | 0.000 | 4.477 eV |
| ▸ | S5 | B2 | 1.634 | 4.663 eV |
| ▸ | S6 | B2 | 0.100 | 4.826 eV |
| ▸ | S7 | A1 | 0.002 | 5.012 eV |
| ▸ | S8 | B2 | 0.176 | 5.084 eV |
| ▸ | S9 | A1 | 0.299 | 5.188 eV |
| ▸ | S10 | A1 | 0.016 | 5.361 eV |
| ▸ | S11 | B2 | 0.014 | 5.517 eV |
| ▸ | S12 | B2 | 0.322 | 5.659 eV |
| ▸ | S13 | A1 | 0.016 | 5.727 eV |
| ▸ | S14 | A1 | 0.016 | 5.891 eV |
| ▸ | S15 | A1 | 0.006 | 5.943 eV |
| ▸ | S16 | B2 | 0.457 | 6.002 eV |
| ▸ | S17 | B2 | 0.229 | 6.190 eV |
| ▸ | S18 | A1 | 0.178 | 6.227 eV |
| ▸ | S19 | A1 | 0.383 | 6.329 eV |
| ▸ | S20 | A2 | 0.000 | 6.377 eV |
| ▸ | S21 | B2 | 0.027 | 6.389 eV |
| ▸ | S22 | A2 | 0.000 | 6.425 eV |
| ▸ | S23 | A1 | 0.038 | 6.527 eV |
| ▸ | S24 | B2 | 0.050 | 6.583 eV |
| ▸ | S25 | B1 | 0.000 | 6.635 eV |
| ▸ | S26 | A1 | 0.627 | 6.707 eV |
| ▸ | S27 | A2 | 0.000 | 6.714 eV |
| ▸ | S28 | B2 | 0.000 | 6.779 eV |
| ▸ | S29 | B1 | 0.000 | 6.851 eV |
| ▸ | S30 | B1 | 0.001 | 6.875 eV |
| ▸ | S31 | B2 | 0.049 | 6.894 eV |
| ▸ | S32 | A1 | 0.003 | 6.935 eV |
| ▸ | S33 | B2 | 0.124 | 6.975 eV |
| ▸ | S34 | A1 | 0.011 | 7.049 eV |
| ▸ | S35 | A1 | 0.027 | 7.132 eV |
| ▸ | S36 | A2 | 0.000 | 7.147 eV |
| ▸ | S37 | B1 | 0.003 | 7.174 eV |
| ▸ | S38 | B2 | 0.000 | 7.197 eV |
| ▸ | S39 | A2 | 0.000 | 7.206 eV |
| ▸ | S40 | B2 | 0.071 | 7.230 eV |
| ▸ | S41 | B1 | 0.000 | 7.243 eV |
| ▸ | S42 | A1 | 0.001 | 7.284 eV |
| ▸ | S43 | B1 | 0.001 | 7.292 eV |
| ▸ | S44 | A2 | 0.000 | 7.317 eV |
| ▸ | S45 | B2 | 0.002 | 7.348 eV |
| ▸ | S46 | A1 | 0.004 | 7.381 eV |
| ▸ | S47 | B2 | 0.291 | 7.462 eV |
| ▸ | S48 | A2 | 0.000 | 7.466 eV |
| ▸ | S49 | A2 | 0.000 | 7.493 eV |
| ▸ | S50 | B1 | 0.000 | 7.504 eV |
| ▸ | S51 | A2 | 0.000 | 7.526 eV |
| ▸ | S52 | A2 | 0.000 | 7.571 eV |
| ▸ | S53 | A1 | 0.346 | 7.592 eV |
| ▸ | S54 | B1 | 0.002 | 7.594 eV |
| ▸ | S55 | B2 | 0.013 | 7.629 eV |
| ▸ | S56 | B1 | 0.000 | 7.654 eV |
| ▸ | S57 | B2 | 0.019 | 7.658 eV |
| ▸ | S58 | B1 | 0.000 | 7.704 eV |
| ▸ | S59 | A1 | 0.003 | 7.731 eV |
| ▸ | S60 | A2 | 0.000 | 7.741 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27209.88
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 22:53:27
Added 2026-09-10 21:14:36
Legacy ID None
System
Full Name Dibenzo[a,l]tetracene
Short Name dibenzo(a,l)naphthacene
PubChem CID 9185
Formula C26H16
Mass 328.4 u
Point Group C2v
Orientation yz
Aliases
Dibenzo[a,l]naphthacene
hexacyclo[12.12.0.0^{3,12}.0^{4,9}.0^{16,25}.0^{19,24}]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene
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 |
|---|---|---|---|---|---|---|---|
| 1647 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix