%0 Generic
%A Pidko, Evgeny
%A Chernyshov, Ivan
%D 2024
%T Complete dataset for the publication: MACE: Automated Assessment of Stereochemistry of Transition Metal Complexes and its Applications in Computational Catalysis
%U 
%R 10.4121/539c7137-c285-4543-be11-e230a4fca8b7.v1
%K DFT calculations
%K transition metal complexes
%K in silico screening
%K high-throughput
%K automation
%K coordination chemistry
%K computational chemistry
%K hemilability
%X <p>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,&nbsp;reported in " <a href="https://doi.org/10.1021/acs.jctc.3c01313" target="_blank"><strong><u>"MACE: Automated Assessment of Stereochemistry of Transition Metal Complexes and its Applications in Computational Catalysis" in J. Chem. Theory Comput. 2024</u></strong></a></p><p></p><p>- XYZ: multiple xyz-files, containing optimized geometries of all possible stereo configurations&nbsp;of a complex corresponding to the given combination of backbone, 	        substituents, and central atom</p><p>- XLSX: contains relative electronic energies of computed complexes</p><p>- PY: Python script used for the generation of starting geometries for the high-throughput computations</p>
%I 4TU.ResearchData