Dataset of "Deep Reaction Network Exploration of Glucose Pyrolysis"
收藏Figshare2023-06-26 更新2026-04-08 收录
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https://figshare.com/articles/dataset/Deep_Reaction_Network_Exploration_of_Glucose_Pyrolysis/23582313/2
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资源简介：
The csv file contains the atom-mapped smiles of reactant and product, as well as the activation energy, gibbs free energy of activation, and enthapies of reactions. The detailed geometries are provided in the .h5 file. For paring this h5 file, please go to https://github.com/zhaoqy1996/RGD1,
提供机构：
Zhao, Qiyuan; Savoie, Brett
M.
创建时间：
2023-06-26
