REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B2 | 0 | -0.576 eV | ||
| LUMO+2 | A2 | 0 | -1.376 eV | ||
| LUMO+1 | A2 | 0 | -1.725 eV | ||
| LUMO ● | B2 | 0 | -3.197 eV | ||
| HOMO ● | B2 | 2 | -5.321 eV | ||
| HOMO-1 | A2 | 2 | -6.444 eV | ||
| HOMO-2 | A2 | 2 | -7.278 eV | ||
| HOMO-3 | B2 | 2 | -7.571 eV | ||
| HOMO-4 | B2 | 2 | -8.276 eV | ||
| HOMO-5 | A2 | 2 | -8.315 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -39257.83
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-28 19:49:45
Added 2026-08-04 08:41:51
Legacy ID None
System
Full Name Unilaterally-fluorinated-pentacene
Short Name 5A_unilateral_F
Formula C22H8F6
Mass 386.3 u
Point Group C2v
Orientation xz
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 |
|---|---|---|---|---|---|---|---|
| 411 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 421 | |
| 849 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 967 | cc-pVTZ | Orca | 0.0 | 0.0 |
Input File
Output File
Coefficients
Serving Binaries