REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | E1u | 0 | 2.606 eV | ||
| LUMO+2 | A1g | 0 | -0.386 eV | ||
| LUMO+1 | E2u | 0 | -0.808 eV | ||
| LUMO ● | E2u | 0 | -0.808 eV | ||
| HOMO ● | E1g | 2 | -7.329 eV | ||
| HOMO-1 | E1g | 2 | -7.329 eV | ||
| HOMO-2 | A2u | 2 | -9.719 eV | ||
| HOMO-3 | B2u | 2 | -10.537 eV | ||
| HOMO-4 | E2g | 2 | -11.345 eV | ||
| HOMO-5 | E2g | 2 | -11.345 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -22519.82
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 09:14:03
Added 2026-07-23 15:45:08
Legacy ID 214
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
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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