Data for: Computational Study on the Adsorption of Small Molecules to Surface-Supported Ni-Porphyrins
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https://data.mendeley.com/datasets/drdsgg4f7v
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资源简介：
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.
创建时间：
2023-07-14
