Data for: Computational Study on the Adsorption of Small Molecules to Surface-Supported Ni-Porphyrins

Published: 14 July 2023| Version 1 | DOI: 10.17632/drdsgg4f7v.1
Contributors:
Andreas Windischbacher, Peter Puschnig

Description

Optimized structure files of NiTPP-ligand complexes in the gas phase (B3LYP-D3), and on a passivated and pure Cu-surface (both PBE+U-D3). The xyz-files of ORCA-calculations for isolated molecules and the CONTCAR-files of VASP-calculations for extended systems are gathered in VESTA-format using the atom colour code from the manuscript.

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Categories

Surface Chemistry, DFT Method Application

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