REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A | 0 | -0.840 eV | ||
| LUMO+2 | B | 0 | -0.944 eV | ||
| LUMO+1 | B | 0 | -1.602 eV | ||
| LUMO ● | A | 0 | -1.789 eV | ||
| HOMO ● | A | 2 | -5.718 eV | ||
| HOMO-1 | B | 2 | -5.784 eV | ||
| HOMO-2 | B | 2 | -6.335 eV | ||
| HOMO-3 | A | 2 | -6.436 eV | ||
| HOMO-4 | B | 2 | -7.238 eV | ||
| HOMO-5 | A | 2 | -7.704 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -27232.29
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-28 18:23:24
Added 2026-08-04 08:31:46
Legacy ID None
System
Full Name Hexahelicene
Short Name [6]helicene
Formula C26H16
Mass 328.4 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 |
|---|---|---|---|---|---|---|---|
| 818 | B3LYP | cc-pVTZ | NWChem | 0.0 | 0.0 | ||
| 1007 | cc-pVTZ | Orca | 0.0 | 0.0 |
Input File
Output File
Coefficients
Serving Binaries