REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | E1u | 0 | 1.834 eV | ||
| LUMO+2 | A1g | 0 | -0.959 eV | ||
| LUMO+1 | E2u | 0 | -1.144 eV | ||
| LUMO ● | E2u | 0 | -1.144 eV | ||
| HOMO ● | E1g | 2 | -7.693 eV | ||
| HOMO-1 | E1g | 2 | -7.693 eV | ||
| HOMO-2 | A2u | 2 | -10.226 eV | ||
| HOMO-3 | B2u | 2 | -11.028 eV | ||
| HOMO-4 | E2g | 2 | -11.803 eV | ||
| HOMO-5 | E2g | 2 | -11.803 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -22529.16
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-28 19:24:46
Added 2026-08-04 08:39:11
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