TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.075 | 3.667 eV |
| ▸ | S2 | Ag | 0.000 | 3.736 eV |
| ▸ | S3 | Bu | 0.214 | 3.803 eV |
| ▸ | S4 | Ag | 0.000 | 3.956 eV |
| ▸ | S5 | Bu | 3.929 | 4.328 eV |
| ▸ | S6 | Bu | 0.074 | 4.497 eV |
| ▸ | S7 | Ag | 0.000 | 4.593 eV |
| ▸ | S8 | Bu | 0.012 | 4.691 eV |
| ▸ | S9 | Ag | 0.000 | 4.697 eV |
| ▸ | S10 | Ag | 0.000 | 4.723 eV |
| ▸ | S11 | Bu | 0.378 | 4.862 eV |
| ▸ | S12 | Bu | 0.123 | 4.998 eV |
| ▸ | S13 | Bg | 0.000 | 5.029 eV |
| ▸ | S14 | Ag | 0.000 | 5.082 eV |
| ▸ | S15 | Bu | 0.400 | 5.236 eV |
| ▸ | S16 | Ag | 0.000 | 5.263 eV |
| ▸ | S17 | Bu | 0.141 | 5.286 eV |
| ▸ | S18 | Ag | 0.000 | 5.438 eV |
| ▸ | S19 | Bu | 0.100 | 5.473 eV |
| ▸ | S20 | Ag | 0.000 | 5.484 eV |
| ▸ | S21 | Au | 0.000 | 5.526 eV |
| ▸ | S22 | Ag | 0.000 | 5.543 eV |
| ▸ | S23 | Bu | 0.207 | 5.627 eV |
| ▸ | S24 | Ag | 0.000 | 5.685 eV |
| ▸ | S25 | Bg | 0.000 | 5.708 eV |
| ▸ | S26 | Bu | 0.004 | 5.781 eV |
| ▸ | S27 | Ag | 0.000 | 5.800 eV |
| ▸ | S28 | Bu | 0.142 | 5.849 eV |
| ▸ | S29 | Ag | 0.000 | 5.922 eV |
| ▸ | S30 | Bu | 0.020 | 6.040 eV |
| ▸ | S31 | Ag | 0.000 | 6.044 eV |
| ▸ | S32 | Au | 0.001 | 6.059 eV |
| ▸ | S33 | Bu | 0.190 | 6.145 eV |
| ▸ | S34 | Ag | 0.000 | 6.206 eV |
| ▸ | S35 | Bu | 0.274 | 6.280 eV |
| ▸ | S36 | Ag | 0.000 | 6.316 eV |
| ▸ | S37 | Ag | 0.000 | 6.334 eV |
| ▸ | S38 | Bu | 0.066 | 6.347 eV |
| ▸ | S39 | Ag | 0.000 | 6.406 eV |
| ▸ | S40 | Bu | 0.273 | 6.423 eV |
| ▸ | S41 | Bu | 0.037 | 6.517 eV |
| ▸ | S42 | Bg | 0.000 | 6.573 eV |
| ▸ | S43 | Bu | 0.042 | 6.598 eV |
| ▸ | S44 | Au | 0.000 | 6.602 eV |
| ▸ | S45 | Bg | 0.000 | 6.605 eV |
| ▸ | S46 | Ag | 0.000 | 6.614 eV |
| ▸ | S47 | Au | 0.000 | 6.633 eV |
| ▸ | S48 | Ag | 0.000 | 6.684 eV |
| ▸ | S49 | Bg | 0.000 | 6.722 eV |
| ▸ | S50 | Bu | 0.064 | 6.730 eV |
| ▸ | S51 | Ag | 0.000 | 6.805 eV |
| ▸ | S52 | Au | 0.000 | 6.808 eV |
| ▸ | S53 | Bg | 0.000 | 6.814 eV |
| ▸ | S54 | Bu | 0.008 | 6.831 eV |
| ▸ | S55 | Bu | 0.478 | 6.888 eV |
| ▸ | S56 | Ag | 0.000 | 6.893 eV |
| ▸ | S57 | Bg | 0.000 | 6.903 eV |
| ▸ | S58 | Ag | 0.000 | 6.926 eV |
| ▸ | S59 | Au | 0.002 | 6.926 eV |
| ▸ | S60 | Bu | 0.013 | 6.973 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -57177.97
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 16:35:10
Added 2026-09-15 10:20:54
Legacy ID None
System
Full Name Pyreno[1,2-b]pyreno[2',1':4,5]thieno[2,3-d]thiophene
Short Name CID53308492
PubChem CID 53308492
Formula C34H16S2
Mass 488.6 u
Point Group C2h
Orientation xy
Aliases 3,19-dithiadecacyclo[24.6.2.2^{7,10}.0^{2,21}.0^{4,20}.0^{5,18}.0^{8,17}.0^{9,14}.0^{23,33}.0^{30,34}]hexatriaconta-1(33),2(21),4(20),5(18),6,8(17),9,11,13,15,22,24,26(34),27,29,31,35-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 |
|---|---|---|---|---|---|---|---|
| 2289 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix