REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A2 | 0 | 1.274 eV | ||
| LUMO+2 | B2 | 0 | 0.771 eV | ||
| LUMO+1 | B2 | 0 | 0.299 eV | ||
| LUMO ● | A2 | 0 | -1.244 eV | ||
| HOMO ● | A2 | 2 | -7.478 eV | ||
| HOMO-1 | B2 | 2 | -8.016 eV | ||
| HOMO-2 | B2 | 2 | -8.501 eV | ||
| HOMO-3 | A2 | 2 | -8.899 eV | ||
| HOMO-4 | B2 | 2 | -10.466 eV | ||
| HOMO-5 | B1 | 2 | -11.021 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -22144.64
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-10 20:16:33
Legacy ID None
System
Full Name 7,10-Difluorofluoranthene
Short Name 7,10-difluorofluoranthene
Formula C16H8F2
Mass 238.2 u
Point Group C2v
Orientation zx
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 |
|---|---|---|---|---|---|---|---|
| 1406 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix