TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A1 | 0.006 | 3.865 eV |
| ▸ | S2 | B1 | 0.000 | 4.048 eV |
| ▸ | S3 | A1 | 0.113 | 4.376 eV |
| ▸ | S4 | B1 | 0.273 | 4.522 eV |
| ▸ | S5 | A1 | 0.935 | 4.557 eV |
| ▸ | S6 | B1 | 0.000 | 4.928 eV |
| ▸ | S7 | B1 | 0.015 | 5.182 eV |
| ▸ | S8 | A1 | 0.089 | 5.198 eV |
| ▸ | S9 | B1 | 0.385 | 5.246 eV |
| ▸ | S10 | B1 | 0.000 | 5.471 eV |
| ▸ | S11 | A1 | 0.067 | 5.675 eV |
| ▸ | S12 | B1 | 0.012 | 5.785 eV |
| ▸ | S13 | A1 | 0.351 | 5.788 eV |
| ▸ | S14 | A1 | 1.399 | 5.904 eV |
| ▸ | S15 | B1 | 0.169 | 6.054 eV |
| ▸ | S16 | A1 | 0.083 | 6.197 eV |
| ▸ | S17 | B1 | 0.580 | 6.300 eV |
| ▸ | S18 | A1 | 0.165 | 6.387 eV |
| ▸ | S19 | B1 | 0.042 | 6.449 eV |
| ▸ | S20 | A1 | 0.602 | 6.497 eV |
| ▸ | S21 | B2 | 0.000 | 6.680 eV |
| ▸ | S22 | A1 | 0.135 | 6.718 eV |
| ▸ | S23 | B1 | 0.133 | 6.786 eV |
| ▸ | S24 | B1 | 0.194 | 6.809 eV |
| ▸ | S25 | A2 | 0.000 | 6.836 eV |
| ▸ | S26 | B2 | 0.000 | 6.846 eV |
| ▸ | S27 | A1 | 0.000 | 6.853 eV |
| ▸ | S28 | A2 | 0.000 | 6.877 eV |
| ▸ | S29 | B2 | 0.000 | 6.887 eV |
| ▸ | S30 | A2 | 0.000 | 6.912 eV |
| ▸ | S31 | B1 | 0.337 | 6.987 eV |
| ▸ | S32 | B2 | 0.000 | 7.040 eV |
| ▸ | S33 | A2 | 0.000 | 7.098 eV |
| ▸ | S34 | A1 | 0.002 | 7.124 eV |
| ▸ | S35 | B1 | 0.263 | 7.147 eV |
| ▸ | S36 | B1 | 0.195 | 7.235 eV |
| ▸ | S37 | B2 | 0.002 | 7.287 eV |
| ▸ | S38 | A1 | 0.005 | 7.323 eV |
| ▸ | S39 | A1 | 0.022 | 7.376 eV |
| ▸ | S40 | B2 | 0.000 | 7.424 eV |
| ▸ | S41 | A2 | 0.000 | 7.454 eV |
| ▸ | S42 | A1 | 0.025 | 7.498 eV |
| ▸ | S43 | A2 | 0.000 | 7.501 eV |
| ▸ | S44 | B1 | 0.164 | 7.515 eV |
| ▸ | S45 | A2 | 0.000 | 7.544 eV |
| ▸ | S46 | B1 | 0.001 | 7.586 eV |
| ▸ | S47 | A2 | 0.000 | 7.588 eV |
| ▸ | S48 | B2 | 0.012 | 7.646 eV |
| ▸ | S49 | B1 | 0.022 | 7.668 eV |
| ▸ | S50 | B2 | 0.000 | 7.670 eV |
| ▸ | S51 | A2 | 0.000 | 7.730 eV |
| ▸ | S52 | A1 | 0.058 | 7.733 eV |
| ▸ | S53 | B2 | 0.005 | 7.769 eV |
| ▸ | S54 | A1 | 0.000 | 7.797 eV |
| ▸ | S55 | B2 | 0.000 | 7.812 eV |
| ▸ | S56 | A2 | 0.000 | 7.841 eV |
| ▸ | S57 | A1 | 0.101 | 7.918 eV |
| ▸ | S58 | B1 | 0.166 | 7.954 eV |
| ▸ | S59 | A1 | 0.020 | 7.972 eV |
| ▸ | S60 | B2 | 0.000 | 8.040 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25103.79
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 19:26:43
Added 2026-09-10 21:18:24
Legacy ID None
System
Full Name Naphtho[2,3-e]pyrene
Short Name dibenzo(de,qr)naphthacene
PubChem CID 9129
Formula C24H14
Mass 302.4 u
Point Group C2v
Orientation zx
Aliases
Dibenzo[de,qr]naphthacene
dibenzo[de,qr]tetracene
hexacyclo[10.10.2.0^{2,11}.0^{4,9}.0^{16,24}.0^{19,23}]tetracosa-1(22),2,4,6,8,10,12,14,16(24),17,19(23),20-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 |
|---|---|---|---|---|---|---|---|
| 1659 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix