LFER-on-Mechanism-Prediction-Dataset

Figshare 2026 Dataset Open access

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Authors: Guo-Xiong Xu
DOI: 10.6084/m9.figshare.28607624
Cited by: 0

Abstract

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.

Fields of Study & Subjects

Chemical Reaction Mechanisms Computational Drug Discovery Methods Advanced Chemical Physics Studies

Publication details

Journal / source
Figshare
Publication date
1 January 2026
Document type
Dataset