REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | E1g | 0 | -1.707 eV | ||
| LUMO+2 | E1g | 0 | -1.707 eV | ||
| LUMO+1 | E2u | 0 | -1.757 eV | ||
| LUMO ● | E2u | 0 | -1.757 eV | ||
| HOMO ● | E1g | 2 | -5.113 eV | ||
| HOMO-1 | E1g | 2 | -5.113 eV | ||
| HOMO-2 | E2u | 2 | -5.304 eV | ||
| HOMO-3 | E2u | 2 | -5.304 eV | ||
| HOMO-4 | A2u | 2 | -5.847 eV | ||
| HOMO-5 | B2g | 2 | -6.333 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -50167.30
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 09:32:15
Added 2026-07-23 15:45:21
Legacy ID 293
System
Full Name Kekulene_equal
Short Name kekulene_equal
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 |
|---|---|---|---|---|---|---|---|
| 292 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 293 |
Input File
Output File
Coefficients
Serving Binaries