REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B1u | 0 | -0.983 eV | ||
| LUMO+2 | Au | 0 | -1.239 eV | ||
| LUMO+1 | B3g | 0 | -2.916 eV | ||
| LUMO ● | B2g | 0 | -2.916 eV | ||
| HOMO ● | Au | 2 | -5.062 eV | ||
| HOMO-1 | B1u | 2 | -6.851 eV | ||
| HOMO-2 | B1u | 2 | -6.931 eV | ||
| HOMO-3 | B2g | 2 | -6.943 eV | ||
| HOMO-4 | B3g | 2 | -6.943 eV | ||
| HOMO-5 | B1u | 2 | -7.117 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -50801.05
Code Orca 6.1.1
Author Peter Puschnig
Date 2025-11-21 09:33:24
Added 2026-08-17 08:17:16
Legacy ID None
System
Full Name Mg-phthalocyanine
Short Name MgPc
Formula C32H16MgN8
Mass 536.8 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 |
|---|---|---|---|---|---|---|---|
| 558 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 569 | |
| 789 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 919 | cc-pVTZ | Orca | 0.0 | 0.0 |
Input File
Output File
Coefficients
Serving Binaries