REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B1 | 0 | -2.386 eV | ||
| LUMO+2 | B2 | 0 | -2.436 eV | ||
| LUMO+1 | A2 | 0 | -2.443 eV | ||
| LUMO ● | A1 | 0 | -2.474 eV | ||
| HOMO ● | B1 | 2 | -4.729 eV | ||
| HOMO-1 | B2 | 2 | -4.767 eV | ||
| HOMO-2 | A2 | 2 | -4.841 eV | ||
| HOMO-3 | A1 | 2 | -4.922 eV | ||
| HOMO-4 | A1 | 2 | -5.370 eV | ||
| HOMO-5 | B1 | 2 | -5.709 eV |
Calculation
XC Functional PBE
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -50105.92
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 13:51:09
Added 2026-07-23 15:47:02
Legacy ID 555
System
Full Name Kekulene_Cu110_LB
Short Name kekulene_Cu110_LB
Formula C48H24
Mass 600.7 u
Point Group C2v
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 |
|---|---|---|---|---|---|---|---|
| 544 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 555 |
Input File
Output File
Coefficients
Serving Binaries