REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A" | 0 | -0.528 eV | ||
| LUMO+2 | A' | 0 | -0.662 eV | ||
| LUMO+1 | A" | 0 | -0.784 eV | ||
| LUMO ● | A' | 0 | -2.289 eV | ||
| HOMO ● | A" | 2 | -4.880 eV | ||
| HOMO-1 | A" | 2 | -6.228 eV | ||
| HOMO-2 | A' | 2 | -6.260 eV | ||
| HOMO-3 | A" | 2 | -6.324 eV | ||
| HOMO-4 | A' | 2 | -6.601 eV | ||
| HOMO-5 | A" | 2 | -6.690 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -43996.08
Code Orca 6.1.1
Author Peter Puschnig
Date 2025-11-21 09:33:24
Added 2026-08-17 08:11:37
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