REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A' | 0 | -1.519 eV | ||
| LUMO+2 | A" | 0 | -1.593 eV | ||
| LUMO+1 | A" | 0 | -1.665 eV | ||
| LUMO ● | A' | 0 | -1.828 eV | ||
| HOMO ● | A" | 2 | -5.203 eV | ||
| HOMO-1 | A' | 2 | -5.348 eV | ||
| HOMO-2 | A' | 2 | -5.420 eV | ||
| HOMO-3 | A" | 2 | -5.597 eV | ||
| HOMO-4 | A' | 2 | -6.071 eV | ||
| HOMO-5 | A" | 2 | -6.375 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -50168.67
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 10:47:45
Added 2026-07-23 15:45:59
Legacy ID 379
System
Full Name Isokekulene2
Short Name isokekulene2
Formula C48H24
Mass 600.7 u
Point Group Cs
Orientation zx
Further Reading
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 |
|---|---|---|---|---|---|---|---|
| 373 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 379 |
Input File
Output File
Coefficients
Serving Binaries