Charting the influence of deuterium sources in hydrogen isotope exchange using a cobalt(III) catalytic platform

This is a repository for "Charting the influence of deuterium sources in hydrogen isotope exchange using a cobalt(III) catalytic platform". For the statistical analysis:The repository includes .xyz and .csv files and the expected outputs.The models were developed using the best-subset selection method, with ddG as the response variable and Q² as the criterion for model ranking.To run the code, you can use our moleculaR program, available at the following GitHub link:https://github.com/barkais/moleculaR/tree/main For the table in Figure 1 of the manuscript:PDFs extracted from SciFinder are provided.This repository is also available on GitHub through the following link: https://github.com/Milo-group/Deciphering_HIE_Multiple_Pathways