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

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.

本研究针对铑（Rh）催化氢化反应中的催化剂-底物相互作用展开了系统探究。本数据集包含两部分内容：一是使用高斯16（Gaussian 16）完成的密度泛函理论（Density Functional Theory，DFT）优化任务的输入与输出文件；二是通过开源CREST工具进行构象搜索所得到的输入与输出文件。此外，本数据集还附带了复现该发表论文中各项分析与图表所需的全部数据与代码。各文件夹的具体内容说明可参见自述文件（readme）。