REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B1 | 0 | -0.160 eV | ||
| LUMO+2 | A2 | 0 | -1.081 eV | ||
| LUMO+1 | B1 | 0 | -1.346 eV | ||
| LUMO ● | B1 | 0 | -2.848 eV | ||
| HOMO ● | A2 | 2 | -5.014 eV | ||
| HOMO-1 | A2 | 2 | -6.163 eV | ||
| HOMO-2 | B1 | 2 | -6.935 eV | ||
| HOMO-3 | A2 | 2 | -7.324 eV | ||
| HOMO-4 | B1 | 2 | -7.801 eV | ||
| HOMO-5 | A2 | 2 | -7.971 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -39242.71
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 13:01:57
Added 2026-07-23 15:46:16
Legacy ID 427
System
Full Name Unilaterally-fluorinated-pentacene-2
Short Name 5A_unilateral2_F
Formula C22H8F6
Mass 386.3 u
Point Group C2v
Orientation zy
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 |
|---|---|---|---|---|---|---|---|
| 417 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 427 | |
| 848 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 966 | cc-pVTZ | Orca | 0.0 | 0.0 |
Input File
Output File
Coefficients
Serving Binaries