TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2 | 1.541 | 3.538 eV |
| ▸ | S2 | A1 | 0.008 | 4.376 eV |
| ▸ | S3 | A1 | 0.114 | 4.578 eV |
| ▸ | S4 | A2 | 0.000 | 4.932 eV |
| ▸ | S5 | A1 | 0.005 | 5.003 eV |
| ▸ | S6 | B2 | 0.008 | 5.130 eV |
| ▸ | S7 | B1 | 0.000 | 5.224 eV |
| ▸ | S8 | A2 | 0.000 | 5.444 eV |
| ▸ | S9 | B2 | 0.000 | 5.450 eV |
| ▸ | S10 | A1 | 0.143 | 5.465 eV |
| ▸ | S11 | B1 | 0.000 | 5.504 eV |
| ▸ | S12 | B2 | 0.007 | 5.545 eV |
| ▸ | S13 | A2 | 0.000 | 5.602 eV |
| ▸ | S14 | B1 | 0.000 | 5.694 eV |
| ▸ | S15 | B2 | 0.054 | 5.778 eV |
| ▸ | S16 | B2 | 0.014 | 5.853 eV |
| ▸ | S17 | B1 | 0.000 | 5.918 eV |
| ▸ | S18 | A1 | 0.023 | 6.015 eV |
| ▸ | S19 | A2 | 0.000 | 6.090 eV |
| ▸ | S20 | A2 | 0.000 | 6.246 eV |
| ▸ | S21 | A1 | 0.000 | 6.271 eV |
| ▸ | S22 | B2 | 0.002 | 6.401 eV |
| ▸ | S23 | B1 | 0.000 | 6.441 eV |
| ▸ | S24 | A2 | 0.000 | 6.449 eV |
| ▸ | S25 | A1 | 0.040 | 6.567 eV |
| ▸ | S26 | B2 | 0.066 | 6.631 eV |
| ▸ | S27 | B1 | 0.000 | 6.736 eV |
| ▸ | S28 | A2 | 0.000 | 6.761 eV |
| ▸ | S29 | A1 | 0.008 | 6.776 eV |
| ▸ | S30 | B2 | 0.049 | 6.864 eV |
| ▸ | S31 | A1 | 0.012 | 6.896 eV |
| ▸ | S32 | B1 | 0.000 | 6.920 eV |
| ▸ | S33 | B1 | 0.000 | 6.988 eV |
| ▸ | S34 | B2 | 0.454 | 6.999 eV |
| ▸ | S35 | A2 | 0.000 | 7.038 eV |
| ▸ | S36 | B1 | 0.004 | 7.081 eV |
| ▸ | S37 | A2 | 0.000 | 7.089 eV |
| ▸ | S38 | B1 | 0.000 | 7.106 eV |
| ▸ | S39 | A2 | 0.000 | 7.154 eV |
| ▸ | S40 | A1 | 0.002 | 7.154 eV |
| ▸ | S41 | A1 | 0.006 | 7.215 eV |
| ▸ | S42 | A2 | 0.000 | 7.280 eV |
| ▸ | S43 | B1 | 0.004 | 7.331 eV |
| ▸ | S44 | B2 | 0.039 | 7.348 eV |
| ▸ | S45 | A1 | 0.019 | 7.373 eV |
| ▸ | S46 | B1 | 0.001 | 7.403 eV |
| ▸ | S47 | A1 | 0.356 | 7.405 eV |
| ▸ | S48 | A2 | 0.000 | 7.434 eV |
| ▸ | S49 | B1 | 0.000 | 7.467 eV |
| ▸ | S50 | A2 | 0.000 | 7.469 eV |
| ▸ | S51 | A2 | 0.000 | 7.481 eV |
| ▸ | S52 | B2 | 0.011 | 7.526 eV |
| ▸ | S53 | B1 | 0.003 | 7.526 eV |
| ▸ | S54 | B1 | 0.001 | 7.562 eV |
| ▸ | S55 | A2 | 0.000 | 7.565 eV |
| ▸ | S56 | A1 | 0.252 | 7.586 eV |
| ▸ | S57 | B1 | 0.009 | 7.598 eV |
| ▸ | S58 | A2 | 0.000 | 7.616 eV |
| ▸ | S59 | B2 | 0.026 | 7.662 eV |
| ▸ | S60 | A2 | 0.000 | 7.665 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -70889.93
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 02:19:02
Added 2026-09-14 08:01:41
Legacy ID None
System
Full Name 2,6-Di(thiophen-2-yl)dithieno[3,2-b:2',3'-d]thiophene
Short Name CID37819117
PubChem CID 37819117
Formula C16H8S5
Mass 360.5 u
Point Group C2v
Orientation yz
Aliases
2,6-Di(thiophen-2-yl)bisthieno[3,2-b:2',3'-d]thiophene
4,10-dithiophen-2-yl-3,7,11-trithiatricyclo[6.3.0.0^{2,6}]undeca-1(8),2(6),4,9-tetraene
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
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Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1914 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix