REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | E"+ | 0 | -1.574 eV | ||
| LUMO+2 | E"+ | 0 | -1.574 eV | ||
| LUMO+1 | E"+ | 0 | -2.015 eV | ||
| LUMO ● | E"+ | 0 | -2.015 eV | ||
| HOMO ● | E"+ | 2 | -4.979 eV | ||
| HOMO-1 | E"+ | 2 | -4.979 eV | ||
| HOMO-2 | E"+ | 2 | -5.450 eV | ||
| HOMO-3 | E"+ | 2 | -5.450 eV | ||
| HOMO-4 | A" | 2 | -5.830 eV | ||
| HOMO-5 | A" | 2 | -6.293 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -50167.32
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 09:31:27
Added 2026-07-23 15:45:20
Legacy ID 290
System
Full Name Kekulene_annulenoid
Short Name kekulene_annul
Formula C48H24
Mass 600.7 u
Point Group C3h
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 289 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 290 |
Input File
Output File
Coefficients
Serving Binaries