Zn-tetraphenylporphyrin (C44H28N4Zn) - #468

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS

LUMO+3 B 0 -0.085 eV
LUMO+2 B 0 -0.531 eV
LUMO+1 E+ 0 -2.104 eV
LUMO ● E+ 0 -2.104 eV
HOMO ● A 2 -5.001 eV
HOMO-1 A 2 -5.124 eV
HOMO-2 B 2 -6.246 eV
HOMO-3 B 2 -6.424 eV
HOMO-4 E+ 2 -6.436 eV
HOMO-5 E+ 2 -6.436 eV

Calculation

XC Functional B3LYP

Basis Set 6-31G*

Charge 0.0

Spin 0.0

Total Energy [eV] -100457.39

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-07-22 13:16:07

Added 2026-07-23 15:46:29

Legacy ID 479

System

Full Name Zn-tetraphenylporphyrin

Short Name ZnTPP

Formula C44H28N4Zn

Mass 678.1 u

Point Group C4

Orientation xy

Further Reading

Further Reading Zn-tetraphenylporphyrin

  1. Metalloporphyrins on Oxygen-Passivated Iron: Conformation and Order Beyond the First Layer

    D. M. Janas, A. Windischbacher, M. S. Arndt, M. Gutnikov, L. Sternemann, D. Gutnikov, T. Willershausen, J. Elias Nitschke, K. Schiller, D. Baranowski, V. Feyer, I. Cojocariu, K. Dave, P. Puschnig, M. Stupar, S. Ponzoni, M. Cinchetti, and G. Zamborlini

    Inorganica Chimica Acta, 121705 (2023)

    doi.org/10.1016/j.ica.2023.121705

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
468 B3LYP 6-31G* NWChem 0.0 0.0 479
798 cc-pVTZ NWChem 0.0 0.0
934 cc-pVTZ Orca 0.0 0.0

Input File

Output File

Coefficients

Serving Binaries

ENERGY SPECTRUM