REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | Ag | 0 | 1.894 eV | ||
| LUMO+2 | Bu | 0 | 1.758 eV | ||
| LUMO+1 | Bg | 0 | 1.332 eV | ||
| LUMO ● | Au | 0 | -0.418 eV | ||
| HOMO ● | Bg | 2 | -7.096 eV | ||
| HOMO-1 | Au | 2 | -8.452 eV | ||
| HOMO-2 | Bg | 2 | -8.668 eV | ||
| HOMO-3 | Au | 2 | -9.365 eV | ||
| HOMO-4 | Ag | 2 | -10.828 eV | ||
| HOMO-5 | Bu | 2 | -11.303 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -30055.42
Code Orca 6.1.0
Author Peter Puschnig
Date 2026-08-20 12:02:28
Added 2026-08-20 13:56:42
Legacy ID None
System
Full Name Bithiophene
Short Name 2T
PubChem CID 68120
Formula C8H6S2
Mass 166.3 u
Point Group C2h
Orientation yx
Aliases
2,2 -bithiophene
2,2'-Bithienyl
2,2'-Bithiophene
2,2'Dithienyl
2,2-BITHIOPHENE
2,2`-Bithiophene
[2,2']Bithiophenyl
alpha-bithiophene
Dithienyl
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 |
|---|---|---|---|---|---|---|---|
| 566 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 578 | |
| 754 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 984 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 1037 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ | |
| 567 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 579 | |
| 568 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 580 | |
| 607 | PBE0 | 6-31G* | NWChem | 0.0 | 0.0 | 620 | |
| 646 | 6-31G* | NWChem | 0.0 | 0.0 | 661 |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix