REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | None | 0 | -0.848 eV | ||
| LUMO+2 | None | 0 | -1.167 eV | ||
| LUMO+1 | None | 0 | -1.745 eV | ||
| LUMO ● | None | 0 | -1.814 eV | ||
| HOMO ● | None | 2 | -5.643 eV | ||
| HOMO-1 | None | 2 | -5.709 eV | ||
| HOMO-2 | None | 2 | -5.959 eV | ||
| HOMO-3 | None | 2 | -6.382 eV | ||
| HOMO-4 | None | 2 | -6.872 eV | ||
| HOMO-5 | None | 2 | -7.122 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -31414.20
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-28 18:38:23
Added 2026-08-04 08:32:15
Legacy ID None
System
Full Name Heptahelicene
Short Name [7]helicene
Formula C30H18
Mass 378.5 u
Point Group
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 |
|---|---|---|---|---|---|---|---|
| 819 | B3LYP | cc-pVTZ | NWChem | 0.0 | 0.0 | ||
| 1008 | cc-pVTZ | Orca | 0.0 | 0.0 |
Input File
Output File
Coefficients
Serving Binaries