REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B2u | 0 | -1.208 eV | ||
| LUMO+2 | B1u | 0 | -1.381 eV | ||
| LUMO+1 | Eg | 0 | -2.969 eV | ||
| LUMO ● | Eg | 0 | -2.969 eV | ||
| HOMO ● | A1u | 1 | -5.281 eV | ||
| HOMO-1 | A1g | 1 | -6.006 eV | ||
| HOMO-2 | Eg | 1 | -6.446 eV | ||
| HOMO-3 | Eg | 1 | -6.446 eV | ||
| HOMO-4 | B2u | 1 | -7.055 eV | ||
| HOMO-5 | A2u | 1 | -7.123 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 1.5
Total Energy [eV] -76704.66
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-28 16:12:27
Added 2026-07-29 09:49:50
Legacy ID None
System
Full Name Mn-phthalocyanine
Short Name MnPc
Formula C32H16MnN8
Mass 567.5 u
Point Group D4h
Orientation xy
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
Click the colorbar to add a stop, a stop to recolour it, drag to move it, right-click to remove it.
Scene
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 790 | B3LYP | cc-pVTZ | NWChem | 0.0 | 1.5 | ||
| 920 | cc-pVTZ | Orca | 0.0 | 1.5 |
Input File
Output File
Coefficients
Serving Binaries