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DOI: 10.4121/539c7137-c285-4543-be11-e230a4fca8b7

Pidko, Evgeny; Ivan Chernyshov (2024): Complete dataset for the publication: MACE: Automated Assessment of Stereochemistry of Transition Metal Complexes and its Applications in Computational Catalysis. Version 1. 4TU.ResearchData. dataset. https://doi.org/10.4121/539c7137-c285-4543-be11-e230a4fca8b7.v1

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Categories

• Physical Chemistry (incl. Structural)
• Theoretical and Computational Chemistry
• Inorganic Chemistry
• Chemical Sciences

Keywords

automation computational chemistry coordination chemistry DFT calculations hemilability high-throughput in silico screening transition metal complexes

Licence

CC BY 4.0

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by Evgeny Pidko , Ivan Chernyshov

The dataset contains results of quantum chemical computations aimed at localization of the most stable stereoisomers of complexes formed by a wide variety of pincer ligands with Mn, Fe, and Ru. Specifically, it contains optimized geometries (XYZ) and relative energies (XLSX) of optimized complexes, and the Python script (PY) used for the generation of starting geometries for the high-throughput computations, reported in " "MACE: Automated Assessment of Stereochemistry of Transition Metal Complexes and its Applications in Computational Catalysis" in J. Chem. Theory Comput. 2024

- XYZ: multiple xyz-files, containing optimized geometries of all possible stereo configurations of a complex corresponding to the given combination of backbone, substituents, and central atom

- XLSX: contains relative electronic energies of computed complexes

- PY: Python script used for the generation of starting geometries for the high-throughput computations

History

• 2024-02-19 first online, published, posted

Publisher

4TU.ResearchData

Format

*.XYZ: multiple xyz-files, *.XLSX, PYTHON: *.PY

Associated peer-reviewed publication

MACE: Automated Assessment of Stereochemistry of Transition Metal Complexes and its Applications in Computational Catalysis

References

• https://doi.org/10.1021/acs.jctc.3c01313

Organizations

TU Delft, Faculty of Applied Sciences, Department of Chemical Engineering