TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.089 | 2.865 eV |
| ▸ | S2 | Bu | 0.009 | 3.442 eV |
| ▸ | S3 | Ag | 0.000 | 3.940 eV |
| ▸ | S4 | Ag | 0.000 | 4.194 eV |
| ▸ | S5 | Bu | 4.236 | 4.277 eV |
| ▸ | S6 | Ag | 0.000 | 4.318 eV |
| ▸ | S7 | Bu | 0.019 | 4.659 eV |
| ▸ | S8 | Bu | 0.626 | 4.854 eV |
| ▸ | S9 | Ag | 0.000 | 4.934 eV |
| ▸ | S10 | Bu | 0.037 | 5.119 eV |
| ▸ | S11 | Ag | 0.000 | 5.202 eV |
| ▸ | S12 | Bu | 0.305 | 5.276 eV |
| ▸ | S13 | Ag | 0.000 | 5.372 eV |
| ▸ | S14 | Bu | 0.125 | 5.462 eV |
| ▸ | S15 | Ag | 0.000 | 5.550 eV |
| ▸ | S16 | Ag | 0.000 | 5.730 eV |
| ▸ | S17 | Bu | 0.535 | 5.794 eV |
| ▸ | S18 | Ag | 0.000 | 5.809 eV |
| ▸ | S19 | Bu | 0.041 | 5.947 eV |
| ▸ | S20 | Ag | 0.000 | 5.966 eV |
| ▸ | S21 | Bu | 0.286 | 6.027 eV |
| ▸ | S22 | Au | 0.000 | 6.105 eV |
| ▸ | S23 | Au | 0.000 | 6.142 eV |
| ▸ | S24 | Ag | 0.000 | 6.236 eV |
| ▸ | S25 | Bu | 0.499 | 6.242 eV |
| ▸ | S26 | Bu | 0.052 | 6.325 eV |
| ▸ | S27 | Bu | 0.022 | 6.423 eV |
| ▸ | S28 | Bg | 0.000 | 6.425 eV |
| ▸ | S29 | Au | 0.000 | 6.430 eV |
| ▸ | S30 | Bg | 0.000 | 6.466 eV |
| ▸ | S31 | Ag | 0.000 | 6.520 eV |
| ▸ | S32 | Bu | 0.062 | 6.551 eV |
| ▸ | S33 | Ag | 0.000 | 6.578 eV |
| ▸ | S34 | Bg | 0.000 | 6.584 eV |
| ▸ | S35 | Bu | 0.049 | 6.603 eV |
| ▸ | S36 | Au | 0.000 | 6.676 eV |
| ▸ | S37 | Ag | 0.000 | 6.700 eV |
| ▸ | S38 | Ag | 0.000 | 6.802 eV |
| ▸ | S39 | Bu | 0.093 | 6.849 eV |
| ▸ | S40 | Ag | 0.000 | 6.864 eV |
| ▸ | S41 | Bu | 0.322 | 6.907 eV |
| ▸ | S42 | Au | 0.000 | 6.932 eV |
| ▸ | S43 | Bg | 0.000 | 6.967 eV |
| ▸ | S44 | Bg | 0.000 | 6.968 eV |
| ▸ | S45 | Bu | 0.048 | 7.029 eV |
| ▸ | S46 | Ag | 0.000 | 7.045 eV |
| ▸ | S47 | Au | 0.000 | 7.055 eV |
| ▸ | S48 | Bu | 0.285 | 7.176 eV |
| ▸ | S49 | Ag | 0.000 | 7.204 eV |
| ▸ | S50 | Au | 0.004 | 7.244 eV |
| ▸ | S51 | Bu | 0.027 | 7.268 eV |
| ▸ | S52 | Ag | 0.000 | 7.274 eV |
| ▸ | S53 | Au | 0.000 | 7.317 eV |
| ▸ | S54 | Bg | 0.000 | 7.332 eV |
| ▸ | S55 | Bu | 0.011 | 7.345 eV |
| ▸ | S56 | Ag | 0.000 | 7.396 eV |
| ▸ | S57 | Bg | 0.000 | 7.424 eV |
| ▸ | S58 | Bu | 0.278 | 7.448 eV |
| ▸ | S59 | Ag | 0.000 | 7.454 eV |
| ▸ | S60 | Au | 0.000 | 7.465 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31389.77
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 04:19:06
Added 2026-09-14 08:53:46
Legacy ID None
System
Full Name Dibenzo[a,l]pentacene
Short Name dibenzo(a,l)pentacene
PubChem CID 67471
Formula C30H18
Mass 378.5 u
Point Group C2h
Orientation xy
Aliases
heptacyclo[16.12.0.0^{3,16}.0^{5,14}.0^{6,11}.0^{20,29}.0^{21,26}]triaconta-1,3(16),4,6,8,10,12,14,17,19,21,23,25,27,29-pentadecaene
trans-DBPen
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 |
|---|---|---|---|---|---|---|---|
| 2028 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix