TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.857 | 3.715 eV |
| ▸ | S2 | Bu | 0.010 | 3.921 eV |
| ▸ | S3 | Ag | 0.000 | 3.960 eV |
| ▸ | S4 | Ag | 0.000 | 4.102 eV |
| ▸ | S5 | Bu | 0.864 | 4.460 eV |
| ▸ | S6 | Bu | 0.017 | 4.480 eV |
| ▸ | S7 | Ag | 0.000 | 4.505 eV |
| ▸ | S8 | Bu | 0.020 | 4.806 eV |
| ▸ | S9 | Ag | 0.000 | 4.853 eV |
| ▸ | S10 | Ag | 0.000 | 4.915 eV |
| ▸ | S11 | Bu | 0.744 | 5.026 eV |
| ▸ | S12 | Bu | 0.085 | 5.120 eV |
| ▸ | S13 | Ag | 0.000 | 5.130 eV |
| ▸ | S14 | Ag | 0.000 | 5.174 eV |
| ▸ | S15 | Ag | 0.000 | 5.263 eV |
| ▸ | S16 | Bu | 0.107 | 5.270 eV |
| ▸ | S17 | Bu | 0.268 | 5.412 eV |
| ▸ | S18 | Bg | 0.000 | 5.473 eV |
| ▸ | S19 | Ag | 0.000 | 5.487 eV |
| ▸ | S20 | Bu | 0.167 | 5.515 eV |
| ▸ | S21 | Bg | 0.000 | 5.598 eV |
| ▸ | S22 | Ag | 0.000 | 5.640 eV |
| ▸ | S23 | Bu | 0.143 | 5.711 eV |
| ▸ | S24 | Ag | 0.000 | 5.778 eV |
| ▸ | S25 | Bu | 0.325 | 5.839 eV |
| ▸ | S26 | Ag | 0.000 | 5.857 eV |
| ▸ | S27 | Bu | 0.399 | 5.862 eV |
| ▸ | S28 | Bu | 0.122 | 5.920 eV |
| ▸ | S29 | Ag | 0.000 | 5.966 eV |
| ▸ | S30 | Au | 0.000 | 5.984 eV |
| ▸ | S31 | Bu | 0.026 | 6.067 eV |
| ▸ | S32 | Ag | 0.000 | 6.100 eV |
| ▸ | S33 | Au | 0.000 | 6.102 eV |
| ▸ | S34 | Bu | 0.667 | 6.155 eV |
| ▸ | S35 | Ag | 0.000 | 6.202 eV |
| ▸ | S36 | Ag | 0.000 | 6.282 eV |
| ▸ | S37 | Bu | 0.001 | 6.307 eV |
| ▸ | S38 | Ag | 0.000 | 6.333 eV |
| ▸ | S39 | Bu | 0.158 | 6.339 eV |
| ▸ | S40 | Ag | 0.000 | 6.414 eV |
| ▸ | S41 | Bu | 0.357 | 6.478 eV |
| ▸ | S42 | Ag | 0.000 | 6.483 eV |
| ▸ | S43 | Bu | 0.374 | 6.536 eV |
| ▸ | S44 | Ag | 0.000 | 6.568 eV |
| ▸ | S45 | Au | 0.001 | 6.583 eV |
| ▸ | S46 | Ag | 0.000 | 6.602 eV |
| ▸ | S47 | Bu | 0.207 | 6.666 eV |
| ▸ | S48 | Bg | 0.000 | 6.704 eV |
| ▸ | S49 | Au | 0.000 | 6.713 eV |
| ▸ | S50 | Bg | 0.000 | 6.727 eV |
| ▸ | S51 | Bu | 0.371 | 6.781 eV |
| ▸ | S52 | Ag | 0.000 | 6.804 eV |
| ▸ | S53 | Bu | 0.915 | 6.883 eV |
| ▸ | S54 | Bg | 0.000 | 6.885 eV |
| ▸ | S55 | Au | 0.000 | 6.888 eV |
| ▸ | S56 | Bu | 0.169 | 6.917 eV |
| ▸ | S57 | Bg | 0.000 | 6.922 eV |
| ▸ | S58 | Ag | 0.000 | 6.926 eV |
| ▸ | S59 | Au | 0.000 | 6.935 eV |
| ▸ | S60 | Ag | 0.000 | 6.980 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -57178.09
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 16:25:47
Added 2026-09-15 10:21:31
Legacy ID None
System
Full Name Pyreno[4,5-b]pyreno[4',5':4,5]thieno[2,3-d]thiophene
Short Name CID53308493
PubChem CID 53308493
Formula C34H16S2
Mass 488.6 u
Point Group C2h
Orientation xy
Aliases 4,20-dithiadecacyclo[20.10.2.2^{10,13}.0^{2,21}.0^{3,19}.0^{5,18}.0^{6,11}.0^{12,17}.0^{26,34}.0^{29,33}]hexatriaconta-1(32),2(21),3(19),5(18),6,8,10,12,14,16,22,24,26(34),27,29(33),30,35-heptadecaene
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 |
|---|---|---|---|---|---|---|---|
| 2290 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix