REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | Bu | 0 | 1.156 eV | ||
| LUMO+2 | Bg | 0 | 0.813 eV | ||
| LUMO+1 | Au | 0 | 0.551 eV | ||
| LUMO ● | Bg | 0 | -0.385 eV | ||
| HOMO ● | Au | 2 | -7.079 eV | ||
| HOMO-1 | Au | 2 | -7.594 eV | ||
| HOMO-2 | Bg | 2 | -8.250 eV | ||
| HOMO-3 | Bg | 2 | -9.253 eV | ||
| HOMO-4 | Au | 2 | -9.490 eV | ||
| HOMO-5 | Bg | 2 | -10.600 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
| 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