REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | A | 0 | -0.009 eV | ||
| LUMO+2 | B | 0 | -0.076 eV | ||
| LUMO+1 | A | 0 | -1.653 eV | ||
| LUMO ● | B | 0 | -1.669 eV | ||
| HOMO ● | B | 2 | -5.944 eV | ||
| HOMO-1 | A | 2 | -6.046 eV | ||
| HOMO-2 | A | 2 | -7.479 eV | ||
| HOMO-3 | B | 2 | -7.504 eV | ||
| HOMO-4 | B | 2 | -7.875 eV | ||
| HOMO-5 | A | 2 | -7.928 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -46035.18
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 01:30:24
Added 2026-09-15 08:43:55
Legacy ID None
System
Full Name 1-Pentacen-1-ylpentacene
Short Name bipentacene
Formula C44H26
Mass 554.7 u
Point Group C2
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 |
|---|---|---|---|---|---|---|---|
| 2185 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix