REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | E1g | 0 | -2.324 eV | ||
| LUMO+2 | E1g | 0 | -2.324 eV | ||
| LUMO+1 | E2u | 0 | -2.412 eV | ||
| LUMO ● | E2u | 0 | -2.412 eV | ||
| HOMO ● | E1g | 2 | -4.805 eV | ||
| HOMO-1 | E1g | 2 | -4.805 eV | ||
| HOMO-2 | E2u | 2 | -4.932 eV | ||
| HOMO-3 | E2u | 2 | -4.932 eV | ||
| HOMO-4 | A2u | 2 | -5.443 eV | ||
| HOMO-5 | B2g | 2 | -5.782 eV |
Calculation
XC Functional PBE
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -50106.63
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 10:52:44
Added 2026-07-23 15:46:06
Legacy ID 392
System
Full Name Kekulene_PBE
Short Name kekulene_PBE
Formula C48H24
Mass 600.7 u
Point Group D6h
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 386 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 392 |
Input File
Output File
Coefficients
Serving Binaries