REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Ag | 0 | 0.670 eV | ||
| LUMO+2 | Bu | 0 | 0.540 eV | ||
| LUMO+1 | Bg | 0 | 0.176 eV | ||
| LUMO ● | Au | 0 | -1.436 eV | ||
| HOMO ● | Bg | 2 | -5.646 eV | ||
| HOMO-1 | Au | 2 | -6.885 eV | ||
| HOMO-2 | Bg | 2 | -7.096 eV | ||
| HOMO-3 | Au | 2 | -7.666 eV | ||
| HOMO-4 | Ag | 2 | -9.128 eV | ||
| HOMO-5 | Bu | 2 | -9.553 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -30059.78
Code Orca 6.1.1
Author Peter Puschnig
Date 2025-11-21 09:33:24
Added 2026-08-17 18:39:20
Legacy ID None
System
Full Name Bithiophene
Short Name 2T
Formula C8H6S2
Mass 166.3 u
Point Group C2h
Orientation yx
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