REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A1" | 0 | 0.505 eV | ||
| LUMO+2 | A2" | 0 | -0.392 eV | ||
| LUMO+1 | E" | 0 | -1.963 eV | ||
| LUMO ● | E" | 0 | -1.963 eV | ||
| HOMO ● | E" | 2 | -4.755 eV | ||
| HOMO-1 | E" | 2 | -4.755 eV | ||
| HOMO-2 | A1" | 2 | -6.695 eV | ||
| HOMO-3 | A2" | 2 | -6.871 eV | ||
| HOMO-4 | E" | 2 | -8.345 eV | ||
| HOMO-5 | E" | 2 | -8.345 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -18955.11
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 09:31:50
Added 2026-07-23 15:45:20
Legacy ID 291
System
Full Name Annulene_C18
Short Name annulene1
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
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Scene
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 290 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 291 |
Input File
Output File
Coefficients
Serving Binaries