REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B2g | 0 | -0.523 eV | ||
| LUMO+2 | B1u | 0 | -0.884 eV | ||
| LUMO+1 | Au | 0 | -1.875 eV | ||
| LUMO ● | B3g | 0 | -2.237 eV | ||
| HOMO ● | B1u | 1 | -4.498 eV | ||
| HOMO-1 | B2g | 1 | -5.784 eV | ||
| HOMO-2 | Au | 1 | -6.749 eV | ||
| HOMO-3 | B3g | 1 | -7.731 eV | ||
| HOMO-4 | B2g | 1 | -7.752 eV | ||
| HOMO-5 | B1u | 1 | -8.349 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 1.0
Total Energy [eV] -60842.12
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 13:40:30
Added 2026-07-23 15:46:48
Legacy ID 529
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