cff-version: 1.2.0
abstract: "<p>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.</p>"
authors:
  - family-names: Baidun
    given-names: Margareth S.
    orcid: "https://orcid.org/0009-0006-6924-9228"
  - family-names: Kalikadien
    given-names: Adarsh V.
    orcid: "https://orcid.org/0000-0002-5414-3424"
  - family-names: Pidko
    given-names: Evgeny
    orcid: "https://orcid.org/0000-0001-9242-9901"
title: "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"
keywords:
version: 3
identifiers:
  - type: doi
    value: 10.4121/ce7fb6ee-a10c-44c8-91c0-1d55d55882e3.v3
license: CC0
date-released: 2024-04-16