TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.184 | 4.416 eV |
| ▸ | S2 | Bu | 0.390 | 4.675 eV |
| ▸ | S3 | Ag | 0.000 | 4.889 eV |
| ▸ | S4 | Bg | 0.000 | 5.026 eV |
| ▸ | S5 | Ag | 0.000 | 5.322 eV |
| ▸ | S6 | Bu | 0.528 | 5.482 eV |
| ▸ | S7 | Au | 0.000 | 5.584 eV |
| ▸ | S8 | Bg | 0.000 | 5.785 eV |
| ▸ | S9 | Bu | 0.404 | 5.975 eV |
| ▸ | S10 | Ag | 0.000 | 6.017 eV |
| ▸ | S11 | Ag | 0.000 | 6.233 eV |
| ▸ | S12 | Au | 0.000 | 6.279 eV |
| ▸ | S13 | Ag | 0.000 | 6.349 eV |
| ▸ | S14 | Bu | 0.824 | 6.677 eV |
| ▸ | S15 | Bu | 0.423 | 6.727 eV |
| ▸ | S16 | Ag | 0.000 | 6.783 eV |
| ▸ | S17 | Bg | 0.000 | 6.802 eV |
| ▸ | S18 | Bu | 0.242 | 6.890 eV |
| ▸ | S19 | Au | 0.001 | 7.061 eV |
| ▸ | S20 | Bu | 0.033 | 7.211 eV |
| ▸ | S21 | Ag | 0.000 | 7.248 eV |
| ▸ | S22 | Au | 0.007 | 7.286 eV |
| ▸ | S23 | Bg | 0.000 | 7.353 eV |
| ▸ | S24 | Bg | 0.000 | 7.415 eV |
| ▸ | S25 | Bu | 0.015 | 7.437 eV |
| ▸ | S26 | Ag | 0.000 | 7.473 eV |
| ▸ | S27 | Bg | 0.000 | 7.488 eV |
| ▸ | S28 | Au | 0.002 | 7.489 eV |
| ▸ | S29 | Au | 0.007 | 7.500 eV |
| ▸ | S30 | Bg | 0.000 | 7.602 eV |
| ▸ | S31 | Au | 0.003 | 7.656 eV |
| ▸ | S32 | Bg | 0.000 | 7.785 eV |
| ▸ | S33 | Ag | 0.000 | 7.824 eV |
| ▸ | S34 | Au | 0.001 | 7.824 eV |
| ▸ | S35 | Bg | 0.000 | 7.855 eV |
| ▸ | S36 | Au | 0.000 | 7.901 eV |
| ▸ | S37 | Bu | 0.780 | 7.917 eV |
| ▸ | S38 | Ag | 0.000 | 7.919 eV |
| ▸ | S39 | Au | 0.006 | 7.953 eV |
| ▸ | S40 | Bu | 0.091 | 7.985 eV |
| ▸ | S41 | Bg | 0.000 | 7.993 eV |
| ▸ | S42 | Au | 0.003 | 8.009 eV |
| ▸ | S43 | Bg | 0.000 | 8.036 eV |
| ▸ | S44 | Bg | 0.000 | 8.065 eV |
| ▸ | S45 | Au | 0.002 | 8.067 eV |
| ▸ | S46 | Bg | 0.000 | 8.151 eV |
| ▸ | S47 | Au | 0.009 | 8.181 eV |
| ▸ | S48 | Ag | 0.000 | 8.218 eV |
| ▸ | S49 | Au | 0.002 | 8.261 eV |
| ▸ | S50 | Bg | 0.000 | 8.356 eV |
| ▸ | S51 | Au | 0.001 | 8.384 eV |
| ▸ | S52 | Bg | 0.000 | 8.453 eV |
| ▸ | S53 | Bu | 0.957 | 8.485 eV |
| ▸ | S54 | Au | 0.003 | 8.526 eV |
| ▸ | S55 | Bg | 0.000 | 8.558 eV |
| ▸ | S56 | Bg | 0.000 | 8.561 eV |
| ▸ | S57 | Au | 0.002 | 8.586 eV |
| ▸ | S58 | Ag | 0.000 | 8.599 eV |
| ▸ | S59 | Bu | 0.156 | 8.662 eV |
| ▸ | S60 | Bg | 0.000 | 8.721 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -36308.73
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 11:01:28
Added 2026-09-10 08:32:56
Legacy ID None
System
Full Name [1]Benzothiolo[3,2-b][1]benzothiole
Short Name BTBT
PubChem CID 136056
Formula C14H8S2
Mass 240.3 u
Point Group C2h
Orientation xy
Aliases
(1)Benzothieno[3,2-b][1]benzothiophene
5,10-dithia-indeno[2,1-a]indene
[1]Benzothieno[3,2-b ][1]benzothiophene
[1]Benzothieno[3,2-b][1]benzothiophene
[1]benzothieno[3,2-b]benzothiophene
[1]Benzothiopheno[3,2-b][1]benzothiophene
Benzo[b]benzo[4,5]thieno[2,3-d]thiophene
Benzothieno[3,2-b]benzothiophene
benzothiopheno[3,2-b]benzothiophene
Benzthieno[3,2-b]Benzothiophene
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 |
|---|---|---|---|---|---|---|---|
| 1089 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix