Mg-tetraphenylporphyrin (C44H28MgN4) - #928

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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—

ORBITALS

LUMO+3 A 0 -0.368 eV
LUMO+2 A 0 -0.736 eV
LUMO+1 B3 0 -2.330 eV
LUMO ● B2 0 -2.330 eV
HOMO ● B1 2 -5.142 eV
HOMO-1 A 2 -5.314 eV
HOMO-2 B1 2 -6.577 eV
HOMO-3 B2 2 -6.674 eV
HOMO-4 B3 2 -6.674 eV
HOMO-5 B2 2 -6.868 eV

Calculation

XC Functional B3LYP

Basis Set cc-pVTZ

Charge 0.0

Spin 0.0

Total Energy [eV] -57476.29

Code Orca 6.1.1

Author Peter Puschnig

Date 2025-11-21 09:33:24

Added 2026-08-17 08:23:08

Legacy ID None

System

Full Name Mg-tetraphenylporphyrin

Short Name MgTPP

Formula C44H28MgN4

Mass 637.0 u

Point Group D4

Orientation xy

Further Reading

Further Reading Mg-tetraphenylporphyrin

  1. Charge-promoted self-metalation of porphyrins on an oxide surface

    L. Egger, M. Hollerer, C. Kern, H. Herrmann, P. Hurdax, A. Haags, X. Yang, A. Gottwald, M. Richter, S. Soubatch, F. S. Tautz, G. Koller, P. Puschnig, M. G. Ramsey, and M. Sterrer

    Angew. Chem. Int. Ed. 60, 5078 (2021)

    doi.org/10.1002/anie.202015187

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
47 B3LYP 6-31G* NWChem 0.0 0.0 43
194 6-31G* NWChem -1.0 0.5 194
391 6-31G* NWChem 0.0 0.0 397
797 cc-pVTZ NWChem 0.0 0.0
928 cc-pVTZ Orca 0.0 0.0
129 HSE06 6-31G* NWChem 0.0 0.0 127
198 6-31G* NWChem -2.0 0.0 198
88 PBE 6-31G* NWChem 0.0 0.0 85

Input File

Output File

Coefficients

Serving Binaries

ENERGY SPECTRUM