REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A" | 0 | -2.285 eV | ||
| LUMO+2 | A" | 0 | -2.287 eV | ||
| LUMO+1 | A" | 0 | -2.316 eV | ||
| LUMO ● | A" | 0 | -2.324 eV | ||
| HOMO ● | A" | 2 | -4.850 eV | ||
| HOMO-1 | A" | 2 | -4.852 eV | ||
| HOMO-2 | A" | 2 | -4.963 eV | ||
| HOMO-3 | A" | 2 | -4.965 eV | ||
| HOMO-4 | A" | 2 | -5.498 eV | ||
| HOMO-5 | A" | 2 | -5.796 eV |
Calculation
XC Functional PBE
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -50103.31
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 09:38:46
Added 2026-07-23 15:45:27
Legacy ID 306
System
Full Name Kekulene_s0.90
Short Name kek_s0.90
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 |
|---|---|---|---|---|---|---|---|
| 305 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 306 |
Input File
Output File
Coefficients
Serving Binaries