REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A | 0 | -0.799 eV | ||
| LUMO+2 | A | 0 | -0.888 eV | ||
| LUMO+1 | A | 0 | -2.227 eV | ||
| LUMO ● | A | 0 | -2.228 eV | ||
| HOMO ● | A | 1 | -4.820 eV | ||
| HOMO-1 | A | 1 | -5.509 eV | ||
| HOMO-2 | A | 1 | -6.250 eV | ||
| HOMO-3 | A | 1 | -6.250 eV | ||
| HOMO-4 | A | 1 | -6.267 eV | ||
| HOMO-5 | A | 1 | -6.689 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 1.5
Total Energy [eV] -74928.54
Code Orca 6.1.1
Author Peter Puschnig
Date 2025-11-21 09:33:24
Added 2026-08-17 18:39:51
Legacy ID None
System
Full Name Mn-tetrabenzoporphyrin
Short Name MnTBP
Formula C36H20MnN4
Mass 563.5 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 |
|---|---|---|---|---|---|---|---|
| 996 | B3LYP | cc-pVTZ | Orca | 0.0 | 1.5 |
Input File
Output File
Coefficients
Serving Binaries