Mg-porphine (C20H12MgN4) - #911

B3LYP cc-pVTZ q = 0 2S+1 = 1

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 Ag 0 0.406 eV
LUMO+2 Au 0 -0.735 eV
LUMO+1 Bg 0 -2.349 eV
LUMO ● Bg 0 -2.349 eV
HOMO ● Au 2 -5.340 eV
HOMO-1 Au 2 -5.384 eV
HOMO-2 Au 2 -6.728 eV
HOMO-3 Bg 2 -6.824 eV
HOMO-4 Bg 2 -6.824 eV
HOMO-5 Au 2 -7.129 eV

Calculation

XC Functional B3LYP

Basis Set cc-pVTZ

Charge 0.0

Spin 0.0

Total Energy [eV] -32335.44

Code Orca 6.1.1

Author Peter Puschnig

Date 2025-11-21 09:33:24

Added 2026-08-17 08:16:35

Legacy ID None

System

Full Name Mg-porphine

Short Name Mgporphin

Formula C20H12MgN4

Mass 332.6 u

Point Group C4h

Orientation xy

Further Reading

Further Reading Mg-porphine

  1. Charge and adsorption height dependence of the self-metalation of porphyrins on ultrathin MgO(001) films

    F. Presel, C. Kern, T. G. Boné, F. Schwarz, P. Puschnig, M. G. Ramsey, and M. Sterrer

    Phys. Chem. Chem. Phys. 24, 28540 (2022)

    doi.org/10.1039/d2cp04688a

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

Momentum Space

k-Path

Detector

Real Space

Spectrum

Broadening
Energy Axis
Peak Scaling

Units

Energy Unit

Atoms

Visibility

Orbital

Intensity Scale
Lobe Colours
Density

Scene

Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
407 B3LYP 6-31G* NWChem 0.0 0.0 417
781 cc-pVTZ NWChem 0.0 0.0
911 cc-pVTZ Orca 0.0 0.0

Input File

Output File

Coefficients

Serving Binaries

ENERGY SPECTRUM