REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Bg | 0 | -0.105 eV | ||
| LUMO+2 | Au | 0 | -0.805 eV | ||
| LUMO+1 | Bg | 0 | -1.511 eV | ||
| LUMO ● | Au | 0 | -2.152 eV | ||
| HOMO ● | Bg | 2 | -5.051 eV | ||
| HOMO-1 | Au | 2 | -5.725 eV | ||
| HOMO-2 | Bg | 2 | -6.543 eV | ||
| HOMO-3 | Au | 2 | -7.176 eV | ||
| HOMO-4 | Bg | 2 | -7.207 eV | ||
| HOMO-5 | Au | 2 | -7.279 eV |
Calculation
XC Functional PBE0
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -90071.85
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 14:15:38
Added 2026-07-23 15:47:25
Legacy ID 665
System
Full Name Sexithiophene
Short Name 6T
Formula C24H14S6
Mass 494.7 u
Point Group C2h
Orientation yx
Further Reading
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 |
|---|---|---|---|---|---|---|---|
| 23 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 16 | |
| 171 | 6-31G* | NWChem | -1.0 | 0.5 | 170 | ||
| 758 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 882 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 1041 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ | |
| 105 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 103 | |
| 64 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 61 | |
| 611 | PBE0 | 6-31G* | NWChem | 0.0 | 0.0 | 624 | |
| 650 | 6-31G* | NWChem | 0.0 | 0.0 | 665 |
Input File
Output File
Coefficients
Serving Binaries