REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A | 0 | -0.382 eV | ||
| LUMO+2 | A | 0 | -0.714 eV | ||
| LUMO+1 | B2 | 0 | -2.249 eV | ||
| LUMO ● | B3 | 0 | -2.249 eV | ||
| HOMO ● | B1 | 1 | -5.198 eV | ||
| HOMO-1 | A | 1 | -5.356 eV | ||
| HOMO-2 | B1 | 1 | -5.853 eV | ||
| HOMO-3 | B2 | 1 | -5.986 eV | ||
| HOMO-4 | B3 | 1 | -5.987 eV | ||
| HOMO-5 | B1 | 1 | -6.631 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 1.5
Total Energy [eV] -83350.48
Code Orca 6.1.1
Author Peter Puschnig
Date 2025-11-21 09:33:24
Added 2026-08-17 08:23:23
Legacy ID None
System
Full Name Mn-tetraphenylporphyrin
Short Name MnTPP
Formula C44H28MnN4
Mass 667.7 u
Point Group D2
Orientation xy
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
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Scene
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 929 | B3LYP | cc-pVTZ | Orca | 0.0 | 1.5 |
Input File
Output File
Coefficients
Serving Binaries