REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | E+ | 0 | -1.173 eV | ||
| LUMO+2 | B | 0 | -1.369 eV | ||
| LUMO+1 | E+ | 0 | -2.907 eV | ||
| LUMO ● | E+ | 0 | -2.907 eV | ||
| HOMO ● | A | 2 | -5.736 eV | ||
| HOMO-1 | A | 2 | -5.882 eV | ||
| HOMO-2 | B | 2 | -7.132 eV | ||
| HOMO-3 | E+ | 2 | -7.241 eV | ||
| HOMO-4 | E+ | 2 | -7.241 eV | ||
| HOMO-5 | B | 2 | -7.304 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -59255.62
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-29 07:48:02
Added 2026-08-04 08:26:01
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
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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