REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | A" | 0 | 1.341 eV | ||
| LUMO+2 | A" | 0 | 0.702 eV | ||
| LUMO+1 | A" | 0 | -0.018 eV | ||
| LUMO ● | A" | 0 | -0.755 eV | ||
| HOMO ● | A" | 2 | -6.892 eV | ||
| HOMO-1 | A" | 2 | -7.965 eV | ||
| HOMO-2 | A" | 2 | -8.822 eV | ||
| HOMO-3 | A" | 2 | -9.233 eV | ||
| HOMO-4 | A" | 2 | -10.104 eV | ||
| HOMO-5 | A' | 2 | -10.670 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -19444.13
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:56:27
Added 2026-09-10 19:26:11
Legacy ID None
System
Full Name 1-Fluoropyrene
Short Name 1-fluoropyrene
PubChem CID 3014031
Formula C16H9F
Mass 220.2 u
Point Group Cs
Orientation xy
Aliases
1-fluoro-pyrene
Pyrene, 1-fluoro-
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 |
|---|---|---|---|---|---|---|---|
| 1139 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix