REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B | 0 | -1.084 eV | ||
| LUMO+2 | A | 0 | -1.277 eV | ||
| LUMO+1 | B | 0 | -2.817 eV | ||
| LUMO ● | B | 0 | -2.817 eV | ||
| HOMO ● | A | 2 | -5.645 eV | ||
| HOMO-1 | A | 2 | -5.790 eV | ||
| HOMO-2 | A | 2 | -7.039 eV | ||
| HOMO-3 | B | 2 | -7.148 eV | ||
| HOMO-4 | B | 2 | -7.148 eV | ||
| HOMO-5 | A | 2 | -7.211 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -59222.13
Code Orca 6.1.1
Author Peter Puschnig
Date 2025-11-21 09:33:24
Added 2026-08-17 08:29:29
Legacy ID None
System
Full Name Mg-tetrapyridyl-porphyrin
Short Name MgTPyP
Formula C40H24MgN8
Mass 641.0 u
Point Group C4
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 |
|---|---|---|---|---|---|---|---|
| 807 | B3LYP | cc-pVTZ | NWChem | 0.0 | 0.0 | ||
| 936 | cc-pVTZ | Orca | 0.0 | 0.0 |
Input File
Output File
Coefficients
Serving Binaries