REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | B2 | 0 | 0.792 eV | ||
| LUMO+2 | A2 | 0 | 0.258 eV | ||
| LUMO+1 | A2 | 0 | 0.002 eV | ||
| LUMO ● | B1 | 0 | -1.648 eV | ||
| HOMO ● | B1 | 2 | -5.954 eV | ||
| HOMO-1 | A2 | 2 | -7.470 eV | ||
| HOMO-2 | A2 | 2 | -7.873 eV | ||
| HOMO-3 | B2 | 2 | -8.494 eV | ||
| HOMO-4 | A2 | 2 | -8.645 eV | ||
| HOMO-5 | B1 | 2 | -8.730 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29315.31
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 01:36:28
Added 2026-09-14 07:01:52
Legacy ID None
System
Full Name 6-Phenylpentacene
Short Name 6-phenylpentacene
PubChem CID 86091753
Formula C28H18
Mass 354.5 u
Point Group C2v
Orientation yz
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 |
|---|---|---|---|---|---|---|---|
| 1799 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix