LFER-on-Mechanism-Prediction-Dataset
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下载链接：
https://figshare.com/articles/dataset/LFER-on-Mechanism-Prediction-Dataset/28607624
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资源简介：
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.
创建时间：
2026-01-29
