The doi 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/ce7fb6ee-a10c-44c8-91c0-1d55d55882e3

Baidun, Margareth S.; Kalikadien, Adarsh V.; Pidko, Evgeny (2024): Data underlying the publication: Impact of Model Selection and Conformational Effects on the Descriptors for In Silico Screening Campaigns: a Case Study of Rh-Catalyzed Acrylate Hydrogenation. Version 3. 4TU.ResearchData. dataset. https://doi.org/10.4121/ce7fb6ee-a10c-44c8-91c0-1d55d55882e3.v3

Dataset

x choose version: version 2 - 2024-03-08 version 1 - 2024-02-20

• Theoretical and Computational Chemistry
• Inorganic Chemistry
• Chemical Engineering
• Engineering
• Chemical Sciences

Catalysis, Hydrogenation, Organometallics, Transition-metal complexes

CC0

RefWorks, BibTeX, Reference Manager, Endnote, DataCite, NLM, DC, CFF

by Margareth S. Baidun , Adarsh V. Kalikadien , Evgeny Pidko

In this research we investigated catalyst-substrate interactions for a Rh-catalyzed hydrogenation reaction. 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. Specific details on what each folder contains can be found in the readme.

• 2024-02-20 first online

• 2024-04-16 published, posted

4TU.ResearchData

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

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