REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B2u | 0 | -1.864 eV | ||
| LUMO+2 | B1u | 0 | -2.232 eV | ||
| LUMO+1 | Eg | 0 | -3.830 eV | ||
| LUMO ● | Eg | 0 | -3.830 eV | ||
| HOMO ● | A1u | 1 | -6.007 eV | ||
| HOMO-1 | Eg | 1 | -7.487 eV | ||
| HOMO-2 | Eg | 1 | -7.487 eV | ||
| HOMO-3 | A1g | 1 | -7.585 eV | ||
| HOMO-4 | B1u | 1 | -7.688 eV | ||
| HOMO-5 | Eg | 1 | -7.742 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 1.0
Total Energy [eV] -122991.18
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-28 19:28:51
Added 2026-08-04 08:42:39
Legacy ID None
System
Full Name Hexadecafluoro-Fe-phthalocyanine
Short Name F16FePc
Formula C32F16FeN8
Mass 856.2 u
Point Group D4h
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 211 | B3LYP | 6-31G* | NWChem | 0.0 | 1.0 | 211 | |
| 852 | cc-pVTZ | NWChem | 0.0 | 1.0 | |||
| 970 | cc-pVTZ | Orca | 0.0 | 1.0 |
Input File
Output File
Coefficients
Serving Binaries