REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B1 | 0 | -1.767 eV | ||
| LUMO+2 | A2 | 0 | -1.859 eV | ||
| LUMO+1 | B2 | 0 | -1.869 eV | ||
| LUMO ● | A1 | 0 | -1.916 eV | ||
| HOMO ● | B1 | 2 | -5.201 eV | ||
| HOMO-1 | B2 | 2 | -5.260 eV | ||
| HOMO-2 | A2 | 2 | -5.350 eV | ||
| HOMO-3 | A1 | 2 | -5.466 eV | ||
| HOMO-4 | A1 | 2 | -5.982 eV | ||
| HOMO-5 | B1 | 2 | -6.373 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -50167.94
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 10:47:22
Added 2026-07-23 15:45:58
Legacy ID 378
System
Full Name Kekulene_Cu110
Short Name kekulene_Cu110
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
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Scene
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 372 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 378 |
Input File
Output File
Coefficients
Serving Binaries