REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B2 | 0 | -0.219 eV | ||
| LUMO+2 | A2 | 0 | -1.031 eV | ||
| LUMO+1 | A2 | 0 | -1.397 eV | ||
| LUMO ● | B2 | 0 | -2.865 eV | ||
| HOMO ● | B2 | 2 | -5.000 eV | ||
| HOMO-1 | A2 | 2 | -6.113 eV | ||
| HOMO-2 | A2 | 2 | -6.974 eV | ||
| HOMO-3 | B2 | 2 | -7.225 eV | ||
| HOMO-4 | B2 | 2 | -7.937 eV | ||
| HOMO-5 | A2 | 2 | -7.974 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -39243.00
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 12:59:26
Added 2026-07-23 15:46:13
Legacy ID 421
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
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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