REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B1u | 0 | -0.620 eV | ||
| LUMO+2 | B3g | 0 | -1.911 eV | ||
| LUMO+1 | Au | 0 | -1.935 eV | ||
| LUMO ● | B1u | 0 | -3.360 eV | ||
| HOMO ● | B2g | 2 | -5.386 eV | ||
| HOMO-1 | Au | 2 | -6.572 eV | ||
| HOMO-2 | B2g | 2 | -7.575 eV | ||
| HOMO-3 | B3g | 2 | -7.676 eV | ||
| HOMO-4 | B1u | 2 | -8.172 eV | ||
| HOMO-5 | Au | 2 | -8.288 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -60843.00
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 09:14:48
Added 2026-07-23 15:45:09
Legacy ID 218
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