REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A | 0 | -0.920 eV | ||
| LUMO+2 | A | 0 | -1.016 eV | ||
| LUMO+1 | A | 0 | -2.263 eV | ||
| LUMO ● | A | 0 | -2.264 eV | ||
| HOMO ● | A | 1 | -4.832 eV | ||
| HOMO-1 | A | 1 | -5.547 eV | ||
| HOMO-2 | A | 1 | -6.409 eV | ||
| HOMO-3 | A | 1 | -6.410 eV | ||
| HOMO-4 | A | 1 | -6.454 eV | ||
| HOMO-5 | A | 1 | -6.722 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 1.0
Total Energy [eV] -77995.80
Code Orca 6.1.1
Author Peter Puschnig
Date 2025-11-21 09:33:24
Added 2026-08-17 18:40:08
Legacy ID None
System
Full Name Fe-tetrabenzoporphyrin
Short Name FeTBP
Formula C36H20FeN4
Mass 564.4 u
Point Group C1
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 |
|---|---|---|---|---|---|---|---|
| 997 | B3LYP | cc-pVTZ | Orca | 0.0 | 1.0 |
Input File
Output File
Coefficients
Serving Binaries