REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B2g | 0 | -0.736 eV | ||
| LUMO+2 | B1g | 0 | -1.149 eV | ||
| LUMO+1 | E2u | 0 | -2.421 eV | ||
| LUMO ● | E2u | 0 | -2.421 eV | ||
| HOMO ● | E1g | 2 | -4.209 eV | ||
| HOMO-1 | E1g | 2 | -4.209 eV | ||
| HOMO-2 | A1u | 2 | -5.558 eV | ||
| HOMO-3 | A2u | 2 | -5.705 eV | ||
| HOMO-4 | E1g | 2 | -6.852 eV | ||
| HOMO-5 | E1g | 2 | -6.852 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -31592.53
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 09:32:44
Added 2026-07-23 15:45:21
Legacy ID 295
System
Full Name Annulene_C30_equal
Short Name annulene_outer
Formula C30H30
Mass 390.6 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 |
|---|---|---|---|---|---|---|---|
| 294 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 295 |
Input File
Output File
Coefficients
Serving Binaries