REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | E+ | 0 | -0.916 eV | ||
| LUMO+2 | B | 0 | -1.164 eV | ||
| LUMO+1 | E+ | 0 | -2.603 eV | ||
| LUMO ● | E+ | 0 | -2.603 eV | ||
| HOMO ● | A | 1 | -5.577 eV | ||
| HOMO-1 | A | 1 | -5.587 eV | ||
| HOMO-2 | A | 1 | -5.731 eV | ||
| HOMO-3 | E+ | 1 | -6.175 eV | ||
| HOMO-4 | E+ | 1 | -6.175 eV | ||
| HOMO-5 | B | 1 | -6.991 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 1.5
Total Energy [eV] -85108.37
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 14:10:03
Added 2026-07-23 15:47:21
Legacy ID 637
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