REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Au | 0 | 0.807 eV | ||
| LUMO+2 | Au | 0 | 0.112 eV | ||
| LUMO+1 | Bg | 0 | -0.043 eV | ||
| LUMO ● | Au | 0 | -1.809 eV | ||
| HOMO ● | Bg | 2 | -6.737 eV | ||
| HOMO-1 | Bg | 2 | -7.569 eV | ||
| HOMO-2 | Au | 2 | -7.644 eV | ||
| HOMO-3 | Bg | 2 | -8.248 eV | ||
| HOMO-4 | Au | 2 | -8.585 eV | ||
| HOMO-5 | Bg | 2 | -9.025 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27176.76
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-10 21:39:58
Legacy ID None
System
Full Name Rubicene
Short Name rubicene
Formula C26H14
Mass 326.4 u
Point Group C2h
Orientation xy
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
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Scene
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1746 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix