REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A1" | 0 | 0.264 eV | ||
| LUMO+2 | A2" | 0 | -0.155 eV | ||
| LUMO+1 | E" | 0 | -2.167 eV | ||
| LUMO ● | E" | 0 | -2.167 eV | ||
| HOMO ● | E" | 2 | -4.920 eV | ||
| HOMO-1 | E" | 2 | -4.920 eV | ||
| HOMO-2 | A2" | 2 | -6.921 eV | ||
| HOMO-3 | A1" | 2 | -7.029 eV | ||
| HOMO-4 | E" | 2 | -8.498 eV | ||
| HOMO-5 | E" | 2 | -8.498 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -18956.16
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 10:46:09
Added 2026-07-23 15:45:56
Legacy ID 374
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