TY - DATA
T1 - Complete dataset for the publication: MACE: Automated Assessment of Stereochemistry of Transition Metal Complexes and its Applications in Computational Catalysis
PY - 2024/02/19
AU - Evgeny Pidko
AU - Ivan Chernyshov
UR - 
DO - 10.4121/539c7137-c285-4543-be11-e230a4fca8b7.v1
KW - DFT calculations
KW - transition metal complexes
KW - in silico screening
KW - high-throughput
KW - automation
KW - coordination chemistry
KW - computational chemistry
KW - hemilability
N2 - <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>
ER -