TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B1 | 0.054 | 3.352 eV |
| ▸ | S2 | A1 | 0.010 | 3.751 eV |
| ▸ | S3 | B1 | 0.010 | 4.361 eV |
| ▸ | S4 | B1 | 0.023 | 4.495 eV |
| ▸ | S5 | A1 | 2.450 | 4.663 eV |
| ▸ | S6 | A1 | 0.518 | 4.740 eV |
| ▸ | S7 | B1 | 0.026 | 4.847 eV |
| ▸ | S8 | B1 | 0.139 | 5.028 eV |
| ▸ | S9 | B1 | 0.036 | 5.249 eV |
| ▸ | S10 | A1 | 0.236 | 5.315 eV |
| ▸ | S11 | B1 | 0.672 | 5.623 eV |
| ▸ | S12 | B1 | 0.020 | 5.660 eV |
| ▸ | S13 | A1 | 0.000 | 5.825 eV |
| ▸ | S14 | B1 | 0.018 | 5.858 eV |
| ▸ | S15 | A1 | 0.469 | 5.864 eV |
| ▸ | S16 | B1 | 0.104 | 5.948 eV |
| ▸ | S17 | A1 | 0.441 | 6.062 eV |
| ▸ | S18 | B1 | 0.000 | 6.278 eV |
| ▸ | S19 | B2 | 0.000 | 6.296 eV |
| ▸ | S20 | A1 | 0.514 | 6.313 eV |
| ▸ | S21 | B2 | 0.000 | 6.406 eV |
| ▸ | S22 | A1 | 0.025 | 6.409 eV |
| ▸ | S23 | B1 | 0.237 | 6.540 eV |
| ▸ | S24 | A1 | 0.014 | 6.547 eV |
| ▸ | S25 | A2 | 0.000 | 6.586 eV |
| ▸ | S26 | B1 | 0.001 | 6.612 eV |
| ▸ | S27 | A2 | 0.000 | 6.625 eV |
| ▸ | S28 | B1 | 0.348 | 6.733 eV |
| ▸ | S29 | A1 | 0.001 | 6.743 eV |
| ▸ | S30 | B2 | 0.000 | 6.769 eV |
| ▸ | S31 | B1 | 0.012 | 6.812 eV |
| ▸ | S32 | A2 | 0.000 | 6.840 eV |
| ▸ | S33 | A1 | 0.006 | 6.924 eV |
| ▸ | S34 | A1 | 0.001 | 6.964 eV |
| ▸ | S35 | B1 | 0.054 | 7.014 eV |
| ▸ | S36 | B2 | 0.000 | 7.114 eV |
| ▸ | S37 | A1 | 0.020 | 7.134 eV |
| ▸ | S38 | A2 | 0.000 | 7.141 eV |
| ▸ | S39 | A2 | 0.000 | 7.226 eV |
| ▸ | S40 | B1 | 0.024 | 7.233 eV |
| ▸ | S41 | A1 | 0.015 | 7.244 eV |
| ▸ | S42 | B2 | 0.002 | 7.329 eV |
| ▸ | S43 | A2 | 0.000 | 7.330 eV |
| ▸ | S44 | A1 | 0.135 | 7.334 eV |
| ▸ | S45 | A2 | 0.000 | 7.379 eV |
| ▸ | S46 | B1 | 0.054 | 7.411 eV |
| ▸ | S47 | B2 | 0.001 | 7.412 eV |
| ▸ | S48 | B1 | 0.034 | 7.459 eV |
| ▸ | S49 | A2 | 0.000 | 7.460 eV |
| ▸ | S50 | A1 | 0.002 | 7.522 eV |
| ▸ | S51 | B2 | 0.002 | 7.526 eV |
| ▸ | S52 | B1 | 0.104 | 7.531 eV |
| ▸ | S53 | B2 | 0.009 | 7.565 eV |
| ▸ | S54 | B2 | 0.004 | 7.583 eV |
| ▸ | S55 | A1 | 0.076 | 7.604 eV |
| ▸ | S56 | B1 | 0.065 | 7.650 eV |
| ▸ | S57 | A2 | 0.000 | 7.654 eV |
| ▸ | S58 | A1 | 0.017 | 7.682 eV |
| ▸ | S59 | A2 | 0.000 | 7.707 eV |
| ▸ | S60 | A2 | 0.000 | 7.742 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27209.76
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 22:57:42
Added 2026-09-10 21:12:24
Legacy ID None
System
Full Name Dibenzo[a,c]tetracene
Short Name dibenzo(a,c)naphthacene
PubChem CID 9167
Formula C26H16
Mass 328.4 u
Point Group C2v
Orientation zx
Aliases
Dibenzo[a,c]naphthacene
dibenzotetracene
hexacyclo[12.12.0.0^{2,7}.0^{8,13}.0^{16,25}.0^{18,23}]hexacosa-1(26),2,4,6,8,10,12,14,16,18,20,22,24-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 |
|---|---|---|---|---|---|---|---|
| 1640 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix