REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Ag | 0 | -0.582 eV | ||
| LUMO+2 | Au | 0 | -0.684 eV | ||
| LUMO+1 | B3g | 0 | -2.258 eV | ||
| LUMO ● | B2g | 0 | -2.294 eV | ||
| HOMO ● | Au | 1 | -5.395 eV | ||
| HOMO-1 | B1u | 1 | -5.437 eV | ||
| HOMO-2 | B2g | 1 | -6.004 eV | ||
| HOMO-3 | B3g | 1 | -6.502 eV | ||
| HOMO-4 | B1u | 1 | -6.821 eV | ||
| HOMO-5 | B1g | 1 | -6.921 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 1.0
Total Energy [eV] -61276.74
Code Orca 6.1.1
Author Peter Puschnig
Date 2025-11-21 09:33:24
Added 2026-08-17 08:16:44
Legacy ID None
System
Full Name Fe-porphine
Short Name FePorphine
Formula C20H12FeN4
Mass 364.2 u
Point Group D2h
Orientation yx
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 |
|---|---|---|---|---|---|---|---|
| 444 | B3LYP | 6-31G* | NWChem | 0.0 | 1.0 | 454 | |
| 577 | 6-31G* | NWChem | 0.0 | 1.0 | 589 | ||
| 783 | cc-pVTZ | NWChem | 0.0 | 1.0 | |||
| 913 | cc-pVTZ | Orca | 0.0 | 1.0 | |||
| 660 | PBE0 | cc-pVTZ | NWChem | 0.0 | 1.0 | 675 |
Input File
Output File
Coefficients
Serving Binaries