Analysis and plots for manuscript describing the AutoTST algorithm for automated Transition State Theory calculations of chemical reaction rates.
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下载链接：
https://figshare.com/articles/dataset/Analysis_and_plots_for_manuscript_describing_the_AutoTST_algorithm_for_automated_Transition_State_Theory_calculations_of_chemical_reaction_rates_/5244640
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资源简介：
Data in CSV format and Jupyter notebook and python scripts used to analyze the data and produce the figures, which are also included. The figures show the comparison between reaction rates calculated using the AutoTST algorithm and those found in a LLNL model of butanol combustion, and estimates made by the Reaction Mechanism Generator RMG.
提供机构：
figshare
创建时间：
2017-07-25
