REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Ag | 0 | 0.998 eV | ||
| LUMO+2 | B2u | 0 | -0.442 eV | ||
| LUMO+1 | B3g | 0 | -1.223 eV | ||
| LUMO ● | B1g | 0 | -2.424 eV | ||
| HOMO ● | Au | 2 | -7.212 eV | ||
| HOMO-1 | B3g | 2 | -8.815 eV | ||
| HOMO-2 | B2u | 2 | -9.430 eV | ||
| HOMO-3 | Au | 2 | -10.052 eV | ||
| HOMO-4 | B1g | 2 | -10.446 eV | ||
| HOMO-5 | B3g | 2 | -10.760 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -51259.63
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-14 08:50:43
Legacy ID None
System
Full Name Perfluorotetracene
Short Name PFT
Formula C18F12
Mass 444.2 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 |
|---|---|---|---|---|---|---|---|
| 2021 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix