REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | None | 0 | -2.263 eV | ||
| LUMO+2 | None | 0 | -2.268 eV | ||
| LUMO+1 | None | 0 | -2.379 eV | ||
| LUMO ● | None | 0 | -2.622 eV | ||
| HOMO ● | None | 2 | -4.641 eV | ||
| HOMO-1 | None | 2 | -4.833 eV | ||
| HOMO-2 | None | 2 | -4.862 eV | ||
| HOMO-3 | None | 2 | -5.008 eV | ||
| HOMO-4 | None | 2 | -5.377 eV | ||
| HOMO-5 | None | 2 | -5.802 eV |
Calculation
XC Functional PBE
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -50105.26
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 13:52:44
Added 2026-07-23 15:47:04
Legacy ID 558
System
Full Name Isokekulene_dn_Cu110_H
Short Name isokekulene_dn_Cu110_H
Formula C48H24
Mass 600.7 u
Point Group
Orientation yx
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
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Scene
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 547 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 558 |
Input File
Output File
Coefficients
Serving Binaries