REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | None | 0 | -0.613 eV | ||
| LUMO+2 | None | 0 | -0.750 eV | ||
| LUMO+1 | None | 0 | -0.872 eV | ||
| LUMO ● | None | 0 | -2.378 eV | ||
| HOMO ● | None | 2 | -4.971 eV | ||
| HOMO-1 | None | 2 | -6.319 eV | ||
| HOMO-2 | None | 2 | -6.352 eV | ||
| HOMO-3 | None | 2 | -6.418 eV | ||
| HOMO-4 | None | 2 | -6.695 eV | ||
| HOMO-5 | None | 2 | -6.788 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -44024.19
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-29 11:41:06
Added 2026-08-04 08:17:24
Legacy ID None
System
Full Name Rubrene
Short Name rubrene
Formula C42H28
Mass 532.7 u
Point Group
Orientation yx
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 |
|---|---|---|---|---|---|---|---|
| 284 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 285 | |
| 803 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 896 | cc-pVTZ | Orca | 0.0 | 0.0 |
Input File
Output File
Coefficients
Serving Binaries