REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A" | 0 | 1.623 eV | ||
| LUMO+2 | A' | 0 | 1.188 eV | ||
| LUMO+1 | A" | 0 | 0.209 eV | ||
| LUMO ● | A" | 0 | -1.808 eV | ||
| HOMO ● | A" | 2 | -5.600 eV | ||
| HOMO-1 | A" | 2 | -7.369 eV | ||
| HOMO-2 | A" | 2 | -8.752 eV | ||
| HOMO-3 | A' | 2 | -9.473 eV | ||
| HOMO-4 | A" | 2 | -9.648 eV | ||
| HOMO-5 | A' | 2 | -9.692 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -8454.93
Code Orca 6.1.1
Author Peter Puschnig
Date 2025-11-21 09:33:24
Added 2026-08-17 18:46:45
Legacy ID None
System
Full Name Octatetraene
Short Name t-8A
Formula C8H10
Mass 106.2 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 |
|---|---|---|---|---|---|---|---|
| 239 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 240 | |
| 832 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 1016 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 259 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 260 | |
| 249 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 250 |
Input File
Output File
Coefficients
Serving Binaries