REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B2 | 0 | -0.486 eV | ||
| LUMO+2 | A2 | 0 | -1.286 eV | ||
| LUMO+1 | A2 | 0 | -1.634 eV | ||
| LUMO ● | B2 | 0 | -3.107 eV | ||
| HOMO ● | B2 | 2 | -5.228 eV | ||
| HOMO-1 | A2 | 2 | -6.351 eV | ||
| HOMO-2 | A2 | 2 | -7.185 eV | ||
| HOMO-3 | B2 | 2 | -7.477 eV | ||
| HOMO-4 | B2 | 2 | -8.182 eV | ||
| HOMO-5 | A2 | 2 | -8.220 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -39238.13
Code Orca 6.1.1
Author Peter Puschnig
Date 2025-11-21 09:33:24
Added 2026-08-17 08:40:46
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