TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.858 | 3.331 eV |
| ▸ | S2 | A' | 0.010 | 3.555 eV |
| ▸ | S3 | A' | 0.208 | 3.955 eV |
| ▸ | S4 | A' | 0.004 | 4.206 eV |
| ▸ | S5 | A' | 0.373 | 4.461 eV |
| ▸ | S6 | A' | 0.061 | 4.566 eV |
| ▸ | S7 | A' | 0.018 | 4.642 eV |
| ▸ | S8 | A' | 0.016 | 4.879 eV |
| ▸ | S9 | A' | 0.005 | 5.087 eV |
| ▸ | S10 | A' | 0.062 | 5.097 eV |
| ▸ | S11 | A' | 0.127 | 5.268 eV |
| ▸ | S12 | A' | 0.435 | 5.362 eV |
| ▸ | S13 | A' | 0.092 | 5.518 eV |
| ▸ | S14 | A' | 0.150 | 5.596 eV |
| ▸ | S15 | A' | 1.257 | 5.742 eV |
| ▸ | S16 | A' | 0.684 | 5.774 eV |
| ▸ | S17 | A' | 0.137 | 5.866 eV |
| ▸ | S18 | A' | 0.203 | 5.908 eV |
| ▸ | S19 | A' | 0.264 | 5.938 eV |
| ▸ | S20 | A' | 0.390 | 6.129 eV |
| ▸ | S21 | A' | 0.021 | 6.236 eV |
| ▸ | S22 | A' | 0.177 | 6.294 eV |
| ▸ | S23 | A" | 0.000 | 6.300 eV |
| ▸ | S24 | A" | 0.000 | 6.331 eV |
| ▸ | S25 | A' | 0.106 | 6.424 eV |
| ▸ | S26 | A" | 0.000 | 6.429 eV |
| ▸ | S27 | A' | 0.032 | 6.477 eV |
| ▸ | S28 | A' | 0.050 | 6.515 eV |
| ▸ | S29 | A' | 0.015 | 6.528 eV |
| ▸ | S30 | A' | 0.037 | 6.590 eV |
| ▸ | S31 | A" | 0.000 | 6.633 eV |
| ▸ | S32 | A" | 0.000 | 6.647 eV |
| ▸ | S33 | A' | 0.005 | 6.719 eV |
| ▸ | S34 | A' | 0.073 | 6.770 eV |
| ▸ | S35 | A" | 0.000 | 6.806 eV |
| ▸ | S36 | A' | 0.095 | 6.857 eV |
| ▸ | S37 | A' | 0.231 | 6.872 eV |
| ▸ | S38 | A" | 0.000 | 6.901 eV |
| ▸ | S39 | A" | 0.000 | 6.905 eV |
| ▸ | S40 | A' | 0.173 | 6.963 eV |
| ▸ | S41 | A" | 0.001 | 7.002 eV |
| ▸ | S42 | A' | 0.087 | 7.030 eV |
| ▸ | S43 | A' | 0.031 | 7.081 eV |
| ▸ | S44 | A" | 0.001 | 7.134 eV |
| ▸ | S45 | A" | 0.000 | 7.148 eV |
| ▸ | S46 | A" | 0.000 | 7.165 eV |
| ▸ | S47 | A' | 0.361 | 7.167 eV |
| ▸ | S48 | A' | 0.006 | 7.178 eV |
| ▸ | S49 | A' | 0.052 | 7.242 eV |
| ▸ | S50 | A' | 0.314 | 7.264 eV |
| ▸ | S51 | A" | 0.000 | 7.351 eV |
| ▸ | S52 | A' | 0.583 | 7.371 eV |
| ▸ | S53 | A" | 0.000 | 7.379 eV |
| ▸ | S54 | A' | 0.070 | 7.428 eV |
| ▸ | S55 | A" | 0.005 | 7.483 eV |
| ▸ | S56 | A' | 0.003 | 7.518 eV |
| ▸ | S57 | A" | 0.001 | 7.527 eV |
| ▸ | S58 | A' | 0.011 | 7.538 eV |
| ▸ | S59 | A" | 0.000 | 7.543 eV |
| ▸ | S60 | A' | 0.265 | 7.595 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29283.78
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 00:59:54
Added 2026-09-14 08:55:31
Legacy ID None
System
Full Name Dibenzo[de,st]pentacene
Short Name dibenzo[de,st]pentacene
PubChem CID 139693
Formula C28H16
Mass 352.4 u
Point Group Cs
Orientation yx
Aliases heptacyclo[13.11.1.1^{2,6}.0^{11,27}.0^{16,25}.0^{18,23}.0^{10,28}]octacosa-1(26),2,4,6(28),7,9,11(27),12,14,16,18,20,22,24-tetradecaene
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 |
|---|---|---|---|---|---|---|---|
| 2032 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix