Mg-tetraphenylporphyrin (C44H28MgN4) - #391

B3LYP 6-31G* q = 0 2S+1 = 1

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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—

ORBITALS

LUMO+3 B1 0 -0.070 eV
LUMO+2 B1 0 -0.571 eV
LUMO+1 E 0 -2.134 eV
LUMO ● E 0 -2.134 eV
HOMO ● A2 2 -4.921 eV
HOMO-1 A1 2 -5.130 eV
HOMO-2 B2 2 -6.382 eV
HOMO-3 E 2 -6.456 eV
HOMO-4 E 2 -6.456 eV
HOMO-5 E 2 -6.641 eV

Calculation

XC Functional B3LYP

Basis Set 6-31G*

Charge 0.0

Spin 0.0

Total Energy [eV] -57491.02

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-07-22 10:54:29

Added 2026-07-23 15:46:09

Legacy ID 397

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