REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A" | 0 | -2.350 eV | ||
| LUMO+2 | A" | 0 | -2.352 eV | ||
| LUMO+1 | A" | 0 | -2.435 eV | ||
| LUMO ● | A" | 0 | -2.442 eV | ||
| HOMO ● | A" | 2 | -4.732 eV | ||
| HOMO-1 | A" | 2 | -4.735 eV | ||
| HOMO-2 | A" | 2 | -4.864 eV | ||
| HOMO-3 | A" | 2 | -4.866 eV | ||
| HOMO-4 | A" | 2 | -5.407 eV | ||
| HOMO-5 | A" | 2 | -5.822 eV |
Calculation
XC Functional PBE
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -50104.24
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 09:36:12
Added 2026-07-23 15:45:25
Legacy ID 302
System
Full Name Kekulene_s0.50
Short Name kek_s0.50
Formula C48H24
Mass 600.7 u
Point Group Cs
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 |
|---|---|---|---|---|---|---|---|
| 301 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 302 |
Input File
Output File
Coefficients
Serving Binaries