LFER-on-Mechanism-Prediction-Dataset

This folder contains the following files: ZIP S1: Cartesian coordinate and corresponding energies of all transition states located in this study. ZIP S2: Source data of Fig. 3, 4 and 8, including DFT calculated bond formation free energy changes and mechanism selectivity prediction of 132,300 L-R-N combinations. Figures: Editable figures (and corresponding ChemDraw elements) in the main text.