YARP reaction database
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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. <br> 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.
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figshare创建时间：
2022-09-09
