YARP reaction database
收藏Figshare2021-06-10 更新2026-04-28 收录
下载链接：
https://figshare.com/articles/dataset/YARP/14766624
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资源简介：
This is a dataset generated by Yet Another Reaction Program (YARP), including pyGSM reaction pathways, Gaussian transitions states optimization file, IRC calculation results, etc. Four systems are provided, 'KHP network' involves reactions of gamma-ketohydroperoxide and it's 12 intended products. 'Z-benchmark' involves reactants obtained from Zimmerman testing set.
创建时间：
2021-06-10
