REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | E1g | 0 | -2.381 eV | ||
| LUMO+2 | E1g | 0 | -2.381 eV | ||
| LUMO+1 | E2u | 0 | -2.458 eV | ||
| LUMO ● | E2u | 0 | -2.458 eV | ||
| HOMO ● | E1g | 2 | -4.622 eV | ||
| HOMO-1 | E1g | 2 | -4.622 eV | ||
| HOMO-2 | E2u | 2 | -4.774 eV | ||
| HOMO-3 | E2u | 2 | -4.774 eV | ||
| HOMO-4 | A2u | 2 | -5.303 eV | ||
| HOMO-5 | B1g | 2 | -5.744 eV |
Calculation
XC Functional PBE
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -50105.20
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 10:52:02
Added 2026-07-23 15:46:05
Legacy ID 390
System
Full Name Kekulene_superaromatic
Short Name kek_super
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
Click the colorbar to add a stop, a stop to recolour it, drag to move it, right-click to remove it.
Scene
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 378 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 384 | |
| 382 | HF | 6-31G* | NWChem | 0.0 | 0.0 | 388 | |
| 380 | M06-2X | 6-31G* | NWChem | 0.0 | 0.0 | 386 | |
| 326 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 331 | |
| 384 | 6-31G* | NWChem | 0.0 | 0.0 | 390 |
Input File
Output File
Coefficients
Serving Binaries