REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B | 0 | -1.103 eV | ||
| LUMO+2 | A | 0 | -1.237 eV | ||
| LUMO+1 | B | 0 | -2.731 eV | ||
| LUMO ● | B | 0 | -2.731 eV | ||
| HOMO ● | A | 1 | -5.693 eV | ||
| HOMO-1 | A | 1 | -5.829 eV | ||
| HOMO-2 | A | 1 | -6.326 eV | ||
| HOMO-3 | B | 1 | -6.454 eV | ||
| HOMO-4 | B | 1 | -6.454 eV | ||
| HOMO-5 | A | 1 | -7.092 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 1.5
Total Energy [eV] -85096.31
Code Orca 6.1.1
Author Peter Puschnig
Date 2025-11-21 09:33:24
Added 2026-08-17 08:29:43
Legacy ID None
System
Full Name Mn-tetrapyridyl-porphyrin
Short Name MnTPyP
Formula C40H24MnN8
Mass 671.6 u
Point Group C4
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 |
|---|---|---|---|---|---|---|---|
| 624 | B3LYP | 6-31G* | NWChem | 0.0 | 1.5 | 637 | |
| 937 | cc-pVTZ | Orca | 0.0 | 1.5 |
Input File
Output File
Coefficients
Serving Binaries