REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A" | 0 | -2.339 eV | ||
| LUMO+2 | A" | 0 | -2.341 eV | ||
| LUMO+1 | A" | 0 | -2.416 eV | ||
| LUMO ● | A" | 0 | -2.423 eV | ||
| HOMO ● | A" | 2 | -4.763 eV | ||
| HOMO-1 | A" | 2 | -4.766 eV | ||
| HOMO-2 | A" | 2 | -4.890 eV | ||
| HOMO-3 | A" | 2 | -4.892 eV | ||
| HOMO-4 | A" | 2 | -5.437 eV | ||
| HOMO-5 | A" | 2 | -5.827 eV |
Calculation
XC Functional PBE
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -50103.99
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 09:36:50
Added 2026-07-23 15:45:26
Legacy ID 303
System
Full Name Kekulene_s0.60
Short Name kek_s0.60
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 |
|---|---|---|---|---|---|---|---|
| 302 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 303 |
Input File
Output File
Coefficients
Serving Binaries