REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | E1g | 0 | -0.850 eV | ||
| LUMO+2 | E1g | 0 | -0.850 eV | ||
| LUMO+1 | E2u | 0 | -0.932 eV | ||
| LUMO ● | E2u | 0 | -0.932 eV | ||
| HOMO ● | E1g | 2 | -6.531 eV | ||
| HOMO-1 | E1g | 2 | -6.531 eV | ||
| HOMO-2 | E2u | 2 | -6.732 eV | ||
| HOMO-3 | E2u | 2 | -6.732 eV | ||
| HOMO-4 | A2u | 2 | -7.447 eV | ||
| HOMO-5 | B1g | 2 | -7.822 eV |
Calculation
XC Functional M06-2X
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -50149.23
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 10:51:05
Added 2026-07-23 15:46:03
Legacy ID 387
System
Full Name Kekulene_clar
Short Name kek_clar
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 |
|---|---|---|---|---|---|---|---|
| 379 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 385 | |
| 383 | HF | 6-31G* | NWChem | 0.0 | 0.0 | 389 | |
| 381 | M06-2X | 6-31G* | NWChem | 0.0 | 0.0 | 387 | |
| 327 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 332 | |
| 385 | 6-31G* | NWChem | 0.0 | 0.0 | 391 |
Input File
Output File
Coefficients
Serving Binaries