REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B2u | 0 | 1.921 eV | ||
| LUMO+2 | Ag | 0 | -0.870 eV | ||
| LUMO+1 | Au | 0 | -1.055 eV | ||
| LUMO ● | B1u | 0 | -1.055 eV | ||
| HOMO ● | B3g | 2 | -7.600 eV | ||
| HOMO-1 | B2g | 2 | -7.600 eV | ||
| HOMO-2 | B1u | 2 | -10.131 eV | ||
| HOMO-3 | B3u | 2 | -10.932 eV | ||
| HOMO-4 | Ag | 2 | -11.707 eV | ||
| HOMO-5 | B1g | 2 | -11.707 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -22519.92
Code Orca 6.1.1
Author Peter Puschnig
Date 2025-11-21 09:33:24
Added 2026-08-17 18:46:46
Legacy ID None
System
Full Name Perfluorobenzene
Short Name 1P_F
Formula C6F6
Mass 186.1 u
Point Group D6h
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 214 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 214 | |
| 841 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 1017 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 690 | PBE0 | cc-pVTZ | NWChem | 0.0 | 0.0 | 706 |
Input File
Output File
Coefficients
Serving Binaries