TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2u | 0.010 | 3.593 eV |
| ▸ | S2 | B3u | 0.037 | 3.720 eV |
| ▸ | S3 | B3u | 3.316 | 4.430 eV |
| ▸ | S4 | B1g | 0.000 | 4.438 eV |
| ▸ | S5 | B2u | 0.019 | 4.485 eV |
| ▸ | S6 | B1g | 0.000 | 4.571 eV |
| ▸ | S7 | Ag | 0.000 | 4.608 eV |
| ▸ | S8 | B3u | 0.223 | 4.796 eV |
| ▸ | S9 | B2u | 0.075 | 4.814 eV |
| ▸ | S10 | B1g | 0.000 | 5.045 eV |
| ▸ | S11 | B2u | 0.626 | 5.085 eV |
| ▸ | S12 | Ag | 0.000 | 5.186 eV |
| ▸ | S13 | B1g | 0.000 | 5.324 eV |
| ▸ | S14 | B1g | 0.000 | 5.498 eV |
| ▸ | S15 | Ag | 0.000 | 5.542 eV |
| ▸ | S16 | B2u | 0.671 | 5.554 eV |
| ▸ | S17 | Ag | 0.000 | 5.652 eV |
| ▸ | S18 | B3u | 0.240 | 5.704 eV |
| ▸ | S19 | Ag | 0.000 | 5.828 eV |
| ▸ | S20 | B1g | 0.000 | 5.833 eV |
| ▸ | S21 | B2u | 0.000 | 5.884 eV |
| ▸ | S22 | B1g | 0.000 | 5.989 eV |
| ▸ | S23 | Ag | 0.000 | 6.092 eV |
| ▸ | S24 | B2u | 0.481 | 6.123 eV |
| ▸ | S25 | B3u | 0.006 | 6.125 eV |
| ▸ | S26 | B1g | 0.000 | 6.268 eV |
| ▸ | S27 | B2u | 0.000 | 6.354 eV |
| ▸ | S28 | Ag | 0.000 | 6.356 eV |
| ▸ | S29 | B2g | 0.000 | 6.404 eV |
| ▸ | S30 | B1g | 0.000 | 6.430 eV |
| ▸ | S31 | B3u | 0.354 | 6.496 eV |
| ▸ | S32 | B2g | 0.000 | 6.507 eV |
| ▸ | S33 | B3u | 0.202 | 6.548 eV |
| ▸ | S34 | B3u | 0.071 | 6.598 eV |
| ▸ | S35 | B2u | 0.801 | 6.627 eV |
| ▸ | S36 | B1g | 0.000 | 6.647 eV |
| ▸ | S37 | B3g | 0.000 | 6.679 eV |
| ▸ | S38 | Au | 0.000 | 6.709 eV |
| ▸ | S39 | B3u | 0.679 | 6.739 eV |
| ▸ | S40 | Ag | 0.000 | 6.743 eV |
| ▸ | S41 | Ag | 0.000 | 6.786 eV |
| ▸ | S42 | B1g | 0.000 | 6.789 eV |
| ▸ | S43 | B2u | 0.211 | 6.797 eV |
| ▸ | S44 | B3u | 0.009 | 6.881 eV |
| ▸ | S45 | B1g | 0.000 | 6.894 eV |
| ▸ | S46 | B1u | 0.001 | 6.930 eV |
| ▸ | S47 | Ag | 0.000 | 6.943 eV |
| ▸ | S48 | B2u | 0.226 | 6.952 eV |
| ▸ | S49 | B3u | 0.120 | 6.953 eV |
| ▸ | S50 | B2u | 0.082 | 6.983 eV |
| ▸ | S51 | B2u | 0.083 | 7.078 eV |
| ▸ | S52 | Au | 0.000 | 7.091 eV |
| ▸ | S53 | B1g | 0.000 | 7.114 eV |
| ▸ | S54 | Ag | 0.000 | 7.127 eV |
| ▸ | S55 | B3u | 0.084 | 7.153 eV |
| ▸ | S56 | B3g | 0.000 | 7.162 eV |
| ▸ | S57 | B3g | 0.000 | 7.186 eV |
| ▸ | S58 | Ag | 0.000 | 7.238 eV |
| ▸ | S59 | B3u | 0.004 | 7.246 eV |
| ▸ | S60 | B1u | 0.005 | 7.247 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -35570.23
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 09:50:19
Added 2026-09-14 09:16:02
Legacy ID None
System
Full Name Tetrabenzo[a,c,j,l]tetracene
Short Name tetrabenzo(a,c,j,l)naphthacene
PubChem CID 136038
Formula C34H20
Mass 428.5 u
Point Group D2h
Orientation xy
Aliases
octacyclo[16.16.0.0^{3,16}.0^{4,9}.0^{10,15}.0^{20,33}.0^{21,26}.0^{27,32}]tetratriaconta-1,3(16),4,6,8,10,12,14,17,19,21,23,25,27,29,31,33-heptadecaene
Tetrabenzo[a,c,j,l]naphthacene
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 |
|---|---|---|---|---|---|---|---|
| 2074 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix