REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A2 | 0 | 0.064 eV | ||
| LUMO+2 | B2 | 0 | -0.620 eV | ||
| LUMO+1 | B2 | 0 | -2.385 eV | ||
| LUMO ● | A2 | 0 | -2.385 eV | ||
| HOMO ● | B2 | 2 | -5.123 eV | ||
| HOMO-1 | A2 | 2 | -5.123 eV | ||
| HOMO-2 | A2 | 2 | -7.133 eV | ||
| HOMO-3 | B2 | 2 | -7.240 eV | ||
| HOMO-4 | A2 | 2 | -8.721 eV | ||
| HOMO-5 | B2 | 2 | -8.721 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -18950.74
Code Orca 6.1.1
Author Peter Puschnig
Date 2025-11-21 09:33:24
Added 2026-08-17 08:40:05
Legacy ID None
System
Full Name Annulene_C18
Short Name annuleneC18
Formula C18H18
Mass 234.3 u
Point Group D3h
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 |
|---|---|---|---|---|---|---|---|
| 368 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 374 | |
| 839 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 959 | cc-pVTZ | Orca | 0.0 | 0.0 |
Input File
Output File
Coefficients
Serving Binaries