REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B1g | 0 | -0.619 eV | ||
| LUMO+2 | B1u | 0 | -0.878 eV | ||
| LUMO+1 | Eg | 0 | -2.438 eV | ||
| LUMO ● | Eg | 0 | -2.438 eV | ||
| HOMO ● | A1g | 1 | -5.529 eV | ||
| HOMO-1 | A2u | 1 | -5.556 eV | ||
| HOMO-2 | A1u | 1 | -5.611 eV | ||
| HOMO-3 | Eg | 1 | -6.153 eV | ||
| HOMO-4 | Eg | 1 | -6.153 eV | ||
| HOMO-5 | B2u | 1 | -6.972 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 1.5
Total Energy [eV] -58228.25
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-28 16:16:54
Added 2026-07-29 09:45:06
Legacy ID None
System
Full Name Mn-porphine
Short Name MnPorphine
Formula C20H12MnN4
Mass 363.3 u
Point Group D4h
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 |
|---|---|---|---|---|---|---|---|
| 575 | B3LYP | 6-31G* | NWChem | 0.0 | 1.5 | 587 | |
| 782 | cc-pVTZ | NWChem | 0.0 | 1.5 | |||
| 912 | cc-pVTZ | Orca | 0.0 | 1.5 | |||
| 576 | HSE06 | 6-31G* | NWChem | 0.0 | 1.5 | 588 |
Input File
Output File
Coefficients
Serving Binaries