REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A" | 0 | -2.362 eV | ||
| LUMO+2 | A" | 0 | -2.364 eV | ||
| LUMO+1 | A" | 0 | -2.453 eV | ||
| LUMO ● | A" | 0 | -2.458 eV | ||
| HOMO ● | A" | 2 | -4.675 eV | ||
| HOMO-1 | A" | 2 | -4.677 eV | ||
| HOMO-2 | A" | 2 | -4.816 eV | ||
| HOMO-3 | A" | 2 | -4.816 eV | ||
| HOMO-4 | A" | 2 | -5.350 eV | ||
| HOMO-5 | A" | 2 | -5.795 eV |
Calculation
XC Functional PBE
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -50104.71
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 09:34:55
Added 2026-07-23 15:45:24
Legacy ID 300
System
Full Name Kekulene_s0.30
Short Name kek_s0.30
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 |
|---|---|---|---|---|---|---|---|
| 299 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 300 |
Input File
Output File
Coefficients
Serving Binaries