TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.040 | 3.501 eV |
| ▸ | S2 | A' | 0.011 | 3.678 eV |
| ▸ | S3 | A' | 0.414 | 4.419 eV |
| ▸ | S4 | A' | 2.390 | 4.467 eV |
| ▸ | S5 | A' | 0.280 | 4.523 eV |
| ▸ | S6 | A' | 0.256 | 4.596 eV |
| ▸ | S7 | A' | 0.124 | 4.842 eV |
| ▸ | S8 | A' | 0.072 | 4.908 eV |
| ▸ | S9 | A' | 0.108 | 5.021 eV |
| ▸ | S10 | A' | 0.375 | 5.130 eV |
| ▸ | S11 | A' | 0.037 | 5.282 eV |
| ▸ | S12 | A' | 0.097 | 5.455 eV |
| ▸ | S13 | A' | 0.138 | 5.526 eV |
| ▸ | S14 | A' | 0.077 | 5.576 eV |
| ▸ | S15 | A' | 0.265 | 5.699 eV |
| ▸ | S16 | A' | 0.080 | 5.777 eV |
| ▸ | S17 | A' | 0.042 | 5.870 eV |
| ▸ | S18 | A' | 0.213 | 5.925 eV |
| ▸ | S19 | A' | 0.104 | 5.950 eV |
| ▸ | S20 | A' | 0.054 | 6.112 eV |
| ▸ | S21 | A' | 0.147 | 6.149 eV |
| ▸ | S22 | A' | 0.124 | 6.304 eV |
| ▸ | S23 | A' | 0.103 | 6.360 eV |
| ▸ | S24 | A' | 0.318 | 6.370 eV |
| ▸ | S25 | A" | 0.000 | 6.388 eV |
| ▸ | S26 | A' | 0.083 | 6.458 eV |
| ▸ | S27 | A" | 0.000 | 6.465 eV |
| ▸ | S28 | A' | 0.110 | 6.484 eV |
| ▸ | S29 | A' | 0.188 | 6.638 eV |
| ▸ | S30 | A' | 0.001 | 6.665 eV |
| ▸ | S31 | A" | 0.000 | 6.668 eV |
| ▸ | S32 | A' | 0.424 | 6.686 eV |
| ▸ | S33 | A" | 0.000 | 6.707 eV |
| ▸ | S34 | A' | 0.002 | 6.744 eV |
| ▸ | S35 | A' | 0.163 | 6.769 eV |
| ▸ | S36 | A' | 0.122 | 6.813 eV |
| ▸ | S37 | A" | 0.000 | 6.870 eV |
| ▸ | S38 | A' | 0.009 | 6.892 eV |
| ▸ | S39 | A' | 0.013 | 6.973 eV |
| ▸ | S40 | A" | 0.000 | 6.983 eV |
| ▸ | S41 | A' | 0.044 | 6.985 eV |
| ▸ | S42 | A' | 0.188 | 7.007 eV |
| ▸ | S43 | A' | 0.013 | 7.104 eV |
| ▸ | S44 | A' | 0.156 | 7.127 eV |
| ▸ | S45 | A" | 0.000 | 7.153 eV |
| ▸ | S46 | A' | 0.063 | 7.201 eV |
| ▸ | S47 | A" | 0.002 | 7.202 eV |
| ▸ | S48 | A' | 0.013 | 7.218 eV |
| ▸ | S49 | A" | 0.000 | 7.220 eV |
| ▸ | S50 | A" | 0.003 | 7.279 eV |
| ▸ | S51 | A" | 0.000 | 7.301 eV |
| ▸ | S52 | A' | 0.038 | 7.307 eV |
| ▸ | S53 | A' | 0.043 | 7.327 eV |
| ▸ | S54 | A" | 0.001 | 7.329 eV |
| ▸ | S55 | A" | 0.001 | 7.339 eV |
| ▸ | S56 | A" | 0.000 | 7.375 eV |
| ▸ | S57 | A" | 0.001 | 7.397 eV |
| ▸ | S58 | A' | 0.125 | 7.409 eV |
| ▸ | S59 | A' | 0.185 | 7.433 eV |
| ▸ | S60 | A' | 0.208 | 7.472 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31390.08
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 04:29:55
Added 2026-09-14 09:20:40
Legacy ID None
System
Full Name Tribenzo[a,c,j]tetracene
Short Name tribenzo(a,c,j)naphthacene
PubChem CID 123037
Formula C30H18
Mass 378.5 u
Point Group Cs
Orientation yx
Aliases
heptacyclo[16.12.0.0^{3,16}.0^{4,9}.0^{10,15}.0^{20,29}.0^{21,26}]triaconta-1,3(16),4,6,8,10,12,14,17,19,21,23,25,27,29-pentadecaene
Tribenz[a,c,j]naphthacene
tribenzo[a,c,j]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 |
|---|---|---|---|---|---|---|---|
| 2082 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix