Repository for the Supporting Data of the Publication: "Efficient Electronic-Structure Methods Toward Catalyst Screening: Projection-Based Embedding Theory for CO2 Reduction Reaction Intermediates"

Repository for Supporting Data of "Efficient Electronic-Structure Methods Toward Catalyst Screening: Projection-Based Embedding Theory for CO2 Reduction Reaction Intermediates" This repository contains all data and scripts supporting the findings reported in "Efficient Electronic-Structure Methods Toward Catalyst Screening: Projection-Based Embedding Theory for CO2 Reduction Reaction Intermediates", published in Angewandte Chemie. data_main_manuscript.zip – includes all scripts, input files, and processed output files that are described in the main manuscript, enabling reproduction of the reported results. raw_data/ – contains the raw output files from QChem and VASP calculations used in the study. These resources are provided to allow verification of results, further analysis, and reproducibility of the main manuscript.