REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B | 0 | -0.314 eV | ||
| LUMO+2 | A | 0 | -0.892 eV | ||
| LUMO+1 | B | 0 | -1.598 eV | ||
| LUMO ● | A | 0 | -1.628 eV | ||
| HOMO ● | A | 2 | -5.778 eV | ||
| HOMO-1 | B | 2 | -5.914 eV | ||
| HOMO-2 | B | 2 | -6.422 eV | ||
| HOMO-3 | A | 2 | -7.032 eV | ||
| HOMO-4 | A | 2 | -7.687 eV | ||
| HOMO-5 | B | 2 | -8.001 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -23050.33
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-28 18:13:07
Added 2026-08-04 08:31:25
Legacy ID None
System
Full Name Pentahelicene
Short Name [5]helicene
Formula C22H14
Mass 278.4 u
Point Group C2
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 |
|---|---|---|---|---|---|---|---|
| 817 | B3LYP | cc-pVTZ | NWChem | 0.0 | 0.0 | ||
| 1006 | cc-pVTZ | Orca | 0.0 | 0.0 |
Input File
Output File
Coefficients
Serving Binaries