REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | None | 0 | -2.257 eV | ||
| LUMO+2 | None | 0 | -2.313 eV | ||
| LUMO+1 | None | 0 | -2.370 eV | ||
| LUMO ● | None | 0 | -2.558 eV | ||
| HOMO ● | None | 2 | -4.606 eV | ||
| HOMO-1 | None | 2 | -4.818 eV | ||
| HOMO-2 | None | 2 | -4.839 eV | ||
| HOMO-3 | None | 2 | -4.976 eV | ||
| HOMO-4 | None | 2 | -5.374 eV | ||
| HOMO-5 | None | 2 | -5.742 eV |
Calculation
XC Functional PBE
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -50105.45
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 13:51:30
Added 2026-07-23 15:47:03
Legacy ID 556
System
Full Name Isokekulene_up_Cu110_LB
Short Name isokekulene_up_Cu110_LB
Formula C48H24
Mass 600.7 u
Point Group
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 |
|---|---|---|---|---|---|---|---|
| 545 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 556 |
Input File
Output File
Coefficients
Serving Binaries