REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | B2u | 0 | 0.412 eV | ||
| LUMO+2 | B1g | 0 | -1.075 eV | ||
| LUMO+1 | Au | 0 | -1.377 eV | ||
| LUMO ● | B2u | 0 | -2.797 eV | ||
| HOMO ● | B3g | 2 | -6.919 eV | ||
| HOMO-1 | Au | 2 | -8.323 eV | ||
| HOMO-2 | B1g | 2 | -9.454 eV | ||
| HOMO-3 | B3g | 2 | -9.518 eV | ||
| HOMO-4 | B2u | 2 | -10.224 eV | ||
| HOMO-5 | Au | 2 | -10.359 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -60841.73
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 19:32:58
Added 2026-09-15 11:14:16
Legacy ID None
System
Full Name Perfluoropentacene
Short Name PFP
Formula C22F14
Mass 530.2 u
Point Group D2h
Orientation xz
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 |
|---|---|---|---|---|---|---|---|
| 2344 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix