TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.181 | 2.433 eV |
| ▸ | S2 | Ag | 0.000 | 2.662 eV |
| ▸ | S3 | Ag | 0.000 | 3.142 eV |
| ▸ | S4 | Bu | 0.023 | 3.323 eV |
| ▸ | S5 | Bu | 0.043 | 3.403 eV |
| ▸ | S6 | Ag | 0.000 | 3.617 eV |
| ▸ | S7 | Bu | 0.208 | 3.868 eV |
| ▸ | S8 | Ag | 0.000 | 3.953 eV |
| ▸ | S9 | Bu | 3.528 | 3.988 eV |
| ▸ | S10 | Bu | 4.149 | 4.134 eV |
| ▸ | S11 | Ag | 0.000 | 4.177 eV |
| ▸ | S12 | Bu | 0.044 | 4.402 eV |
| ▸ | S13 | Bu | 0.778 | 4.628 eV |
| ▸ | S14 | Ag | 0.000 | 4.649 eV |
| ▸ | S15 | Bu | 0.042 | 4.840 eV |
| ▸ | S16 | Ag | 0.000 | 4.844 eV |
| ▸ | S17 | Ag | 0.000 | 4.939 eV |
| ▸ | S18 | Ag | 0.000 | 5.003 eV |
| ▸ | S19 | Ag | 0.000 | 5.098 eV |
| ▸ | S20 | Ag | 0.000 | 5.109 eV |
| ▸ | S21 | Bu | 0.268 | 5.199 eV |
| ▸ | S22 | Ag | 0.000 | 5.253 eV |
| ▸ | S23 | Ag | 0.000 | 5.321 eV |
| ▸ | S24 | Bu | 0.348 | 5.325 eV |
| ▸ | S25 | Bu | 0.000 | 5.422 eV |
| ▸ | S26 | Ag | 0.000 | 5.425 eV |
| ▸ | S27 | Bu | 0.007 | 5.437 eV |
| ▸ | S28 | Bu | 0.213 | 5.560 eV |
| ▸ | S29 | Bu | 0.004 | 5.590 eV |
| ▸ | S30 | Bu | 0.007 | 5.665 eV |
| ▸ | S31 | Bu | 0.110 | 5.760 eV |
| ▸ | S32 | Ag | 0.000 | 5.788 eV |
| ▸ | S33 | Bu | 0.435 | 5.797 eV |
| ▸ | S34 | Bg | 0.000 | 5.867 eV |
| ▸ | S35 | Bu | 0.021 | 5.916 eV |
| ▸ | S36 | Ag | 0.000 | 5.924 eV |
| ▸ | S37 | Ag | 0.000 | 5.941 eV |
| ▸ | S38 | Bg | 0.000 | 5.943 eV |
| ▸ | S39 | Au | 0.000 | 5.990 eV |
| ▸ | S40 | Au | 0.000 | 6.034 eV |
| ▸ | S41 | Bu | 0.227 | 6.034 eV |
| ▸ | S42 | Ag | 0.000 | 6.076 eV |
| ▸ | S43 | Bu | 0.443 | 6.089 eV |
| ▸ | S44 | Bg | 0.000 | 6.152 eV |
| ▸ | S45 | Ag | 0.000 | 6.180 eV |
| ▸ | S46 | Ag | 0.000 | 6.243 eV |
| ▸ | S47 | Bg | 0.000 | 6.249 eV |
| ▸ | S48 | Bu | 0.083 | 6.300 eV |
| ▸ | S49 | Au | 0.000 | 6.329 eV |
| ▸ | S50 | Au | 0.000 | 6.334 eV |
| ▸ | S51 | Bg | 0.000 | 6.338 eV |
| ▸ | S52 | Ag | 0.000 | 6.338 eV |
| ▸ | S53 | Ag | 0.000 | 6.372 eV |
| ▸ | S54 | Au | 0.000 | 6.377 eV |
| ▸ | S55 | Bg | 0.000 | 6.395 eV |
| ▸ | S56 | Bu | 0.032 | 6.411 eV |
| ▸ | S57 | Ag | 0.000 | 6.413 eV |
| ▸ | S58 | Bu | 0.067 | 6.454 eV |
| ▸ | S59 | Au | 0.000 | 6.457 eV |
| ▸ | S60 | Bg | 0.000 | 6.501 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -43929.40
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 19:59:12
Added 2026-09-15 11:37:02
Legacy ID None
System
Full Name Decacyclo[20.20.0.0^{2,19}.0^{4,17}.0^{6,15}.0^{8,13}.0^{23,40}.0^{25,38}.0^{27,36}.0^{29,34}]dotetraconta-1(22),2,4,6,8,10,12,14,16,18,20,23,25,27,29,31,33,35,37,39,41-henicosaene
Short Name pentacenopentacene
PubChem CID 85610033
Formula C42H24
Mass 528.7 u
Point Group C2h
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 2369 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix