REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A" | 0 | -2.324 eV | ||
| LUMO+2 | A" | 0 | -2.326 eV | ||
| LUMO+1 | A" | 0 | -2.390 eV | ||
| LUMO ● | A" | 0 | -2.398 eV | ||
| HOMO ● | A" | 2 | -4.795 eV | ||
| HOMO-1 | A" | 2 | -4.798 eV | ||
| HOMO-2 | A" | 2 | -4.917 eV | ||
| HOMO-3 | A" | 2 | -4.918 eV | ||
| HOMO-4 | A" | 2 | -5.466 eV | ||
| HOMO-5 | A" | 2 | -5.824 eV |
Calculation
XC Functional PBE
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -50103.76
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 09:37:28
Added 2026-07-23 15:45:26
Legacy ID 304
System
Full Name Kekulene_s0.70
Short Name kek_s0.70
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
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Scene
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 303 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 304 |
Input File
Output File
Coefficients
Serving Binaries