REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B1u | 0 | -0.835 eV | ||
| LUMO+2 | B3g | 0 | -2.154 eV | ||
| LUMO+1 | Au | 0 | -2.210 eV | ||
| LUMO ● | B1u | 0 | -3.649 eV | ||
| HOMO ● | B2g | 2 | -5.631 eV | ||
| HOMO-1 | Au | 2 | -6.822 eV | ||
| HOMO-2 | B2g | 2 | -7.830 eV | ||
| HOMO-3 | B3g | 2 | -7.928 eV | ||
| HOMO-4 | B1u | 2 | -8.486 eV | ||
| HOMO-5 | Au | 2 | -8.548 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -60840.31
Code Orca 6.1.1
Author Peter Puschnig
Date 2025-11-21 09:33:24
Added 2026-08-17 08:40:28
Legacy ID None
System
Full Name Perfluoropentacene
Short Name 5A_F
Formula C22F14
Mass 530.2 u
Point Group D2h
Orientation yx
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
Click the colorbar to add a stop, a stop to recolour it, drag to move it, right-click to remove it.
Scene
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 218 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 218 | |
| 518 | 6-31G* | NWChem | 0.0 | 1.0 | 529 | ||
| 845 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 963 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 694 | PBE0 | cc-pVTZ | NWChem | 0.0 | 0.0 | 710 |
Input File
Output File
Coefficients
Serving Binaries