REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A1u | 0 | -1.691 eV | ||
| LUMO+2 | A2u | 0 | -1.763 eV | ||
| LUMO+1 | E1g | 0 | -2.859 eV | ||
| LUMO ● | E1g | 0 | -2.859 eV | ||
| HOMO ● | E2u | 2 | -4.195 eV | ||
| HOMO-1 | E2u | 2 | -4.195 eV | ||
| HOMO-2 | B2g | 2 | -5.216 eV | ||
| HOMO-3 | B1g | 2 | -5.314 eV | ||
| HOMO-4 | E2u | 2 | -6.206 eV | ||
| HOMO-5 | E2u | 2 | -6.206 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -44232.05
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 10:46:32
Added 2026-07-23 15:45:56
Legacy ID 376
System
Full Name Annulene_C42
Short Name annuleneC42
Formula C42H42
Mass 546.8 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 |
|---|---|---|---|---|---|---|---|
| 370 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 376 | |
| 961 | cc-pVTZ | Orca | 0.0 | 0.0 |
Input File
Output File
Coefficients
Serving Binaries