TY - DATA T1 - Data underlying the publication: Data-driven virtual screening of conformational ensembles of transition-metal complexes PY - 2025/04/30 AU - Sára Finta AU - Adarsh V. Kalikadien AU - Evgeny Pidko UR - DO - 10.4121/45bb4e4b-272b-41ce-a090-2b6e4b1708fd.v1 KW - Catalysis KW - Data Science KW - Organometallics KW - Transition-metal complexes N2 -

In this research we explored data-driven filtering approaches to connect CREST-generated conformer ensembles to their DFT-optimized counterparts, enabling automated conformer selection in the screening of Rh-based catalysts. The dataset contains the input and output for DFT optimization performed with Gaussian 16, next to the input and output of conformer searching done via the open-source CREST tool. Additionally, the dataset contains the data and code needed to reproduce each analysis and figure as shown in the publication. Additional figures that were not included in the main text are added to this dataset. Specific details on what each folder contains can be found in the readme.

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