TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.006 | 3.421 eV |
| ▸ | S2 | Au | 0.346 | 3.458 eV |
| ▸ | S3 | Ag | 0.000 | 3.895 eV |
| ▸ | S4 | Bg | 0.000 | 4.238 eV |
| ▸ | S5 | Ag | 0.000 | 4.285 eV |
| ▸ | S6 | Bu | 1.129 | 4.322 eV |
| ▸ | S7 | Bg | 0.000 | 4.428 eV |
| ▸ | S8 | Au | 2.390 | 4.535 eV |
| ▸ | S9 | Bg | 0.000 | 4.558 eV |
| ▸ | S10 | Ag | 0.000 | 4.723 eV |
| ▸ | S11 | Au | 0.057 | 4.806 eV |
| ▸ | S12 | Ag | 0.000 | 4.886 eV |
| ▸ | S13 | Bg | 0.000 | 4.927 eV |
| ▸ | S14 | Bu | 0.055 | 4.934 eV |
| ▸ | S15 | Au | 0.004 | 5.051 eV |
| ▸ | S16 | Ag | 0.000 | 5.096 eV |
| ▸ | S17 | Bu | 0.088 | 5.126 eV |
| ▸ | S18 | Bg | 0.000 | 5.290 eV |
| ▸ | S19 | Bg | 0.000 | 5.345 eV |
| ▸ | S20 | Bg | 0.000 | 5.393 eV |
| ▸ | S21 | Bu | 0.009 | 5.417 eV |
| ▸ | S22 | Bg | 0.000 | 5.519 eV |
| ▸ | S23 | Au | 0.004 | 5.527 eV |
| ▸ | S24 | Au | 0.039 | 5.623 eV |
| ▸ | S25 | Ag | 0.000 | 5.669 eV |
| ▸ | S26 | Bg | 0.000 | 5.690 eV |
| ▸ | S27 | Au | 0.144 | 5.696 eV |
| ▸ | S28 | Bu | 0.625 | 5.733 eV |
| ▸ | S29 | Bg | 0.000 | 5.744 eV |
| ▸ | S30 | Ag | 0.000 | 5.781 eV |
| ▸ | S31 | Bu | 0.040 | 5.826 eV |
| ▸ | S32 | Ag | 0.000 | 5.849 eV |
| ▸ | S33 | Bu | 0.156 | 5.886 eV |
| ▸ | S34 | Au | 2.196 | 5.938 eV |
| ▸ | S35 | Bg | 0.000 | 5.951 eV |
| ▸ | S36 | Ag | 0.000 | 6.059 eV |
| ▸ | S37 | Au | 0.055 | 6.118 eV |
| ▸ | S38 | Bu | 0.002 | 6.134 eV |
| ▸ | S39 | Ag | 0.000 | 6.207 eV |
| ▸ | S40 | Bu | 0.061 | 6.248 eV |
| ▸ | S41 | Ag | 0.000 | 6.309 eV |
| ▸ | S42 | Bg | 0.000 | 6.326 eV |
| ▸ | S43 | Au | 0.003 | 6.333 eV |
| ▸ | S44 | Ag | 0.000 | 6.385 eV |
| ▸ | S45 | Ag | 0.000 | 6.438 eV |
| ▸ | S46 | Au | 0.297 | 6.444 eV |
| ▸ | S47 | Bu | 0.021 | 6.448 eV |
| ▸ | S48 | Bu | 0.020 | 6.566 eV |
| ▸ | S49 | Au | 0.003 | 6.600 eV |
| ▸ | S50 | Bg | 0.000 | 6.611 eV |
| ▸ | S51 | Bu | 0.098 | 6.661 eV |
| ▸ | S52 | Bu | 0.173 | 6.698 eV |
| ▸ | S53 | Bg | 0.000 | 6.699 eV |
| ▸ | S54 | Au | 0.100 | 6.701 eV |
| ▸ | S55 | Bg | 0.000 | 6.716 eV |
| ▸ | S56 | Au | 0.056 | 6.771 eV |
| ▸ | S57 | Bu | 0.253 | 6.775 eV |
| ▸ | S58 | Ag | 0.000 | 6.777 eV |
| ▸ | S59 | Ag | 0.000 | 6.789 eV |
| ▸ | S60 | Ag | 0.000 | 6.797 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -41792.15
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 17:54:54
Added 2026-09-15 11:39:27
Legacy ID None
System
Full Name Tetrabenzo[a,d,j,m]coronene
Short Name tetrabenzo[a,d,j,m]coronene
PubChem CID 21083049
Formula C40H20
Mass 500.6 u
Point Group C2h
Orientation zx
Aliases undecacyclo[30.6.2.0^{2,7}.0^{8,37}.0^{9,14}.0^{15,36}.0^{18,35}.0^{19,24}.0^{25,34}.0^{26,31}.0^{33,38}]tetraconta-1(38),2,4,6,8(37),9,11,13,15(36),16,18(35),19,21,23,25(34),26,28,30,32,39-icosaene
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 |
|---|---|---|---|---|---|---|---|
| 2372 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix