Data underlying the publication: Data-driven virtual screening of conformational ensembles of transition-metal complexes

DOI:10.4121/45bb4e4b-272b-41ce-a090-2b6e4b1708fd.v1
The DOI displayed above is for this specific version of this dataset, which is currently the latest. Newer versions may be published in the future. For a link that will always point to the latest version, please use
DOI: 10.4121/45bb4e4b-272b-41ce-a090-2b6e4b1708fd

Datacite citation style

Finta, Sára; Kalikadien, Adarsh V.; Pidko, Evgeny (2025): Data underlying the publication: Data-driven virtual screening of conformational ensembles of transition-metal complexes. Version 1. 4TU.ResearchData. dataset. https://doi.org/10.4121/45bb4e4b-272b-41ce-a090-2b6e4b1708fd.v1
Other citation styles (APA, Harvard, MLA, Vancouver, Chicago, IEEE) available at Datacite

Dataset

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.

History

  • 2025-04-30 first online, published, posted

Publisher

4TU.ResearchData

Format

DFT output: log files, CREST output: folder per ligand, code: .py, numerical data: .csv or .xlsx

Organizations

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

DATA

Files (12)