YARP reaction database

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.本数据集由Yet Another Reaction Program (YARP) 生成，涵盖pyGSM反应路径、Gaussian过渡态优化文件以及内禀反应坐标（IRC，Intrinsic Reaction Coordinate）计算结果等类型的数据。 本次共提供四类研究体系，其中“KHP网络”体系包含γ-酮氢过氧化物（gamma-ketohydroperoxide）及其12种预设产物的相关反应；“Z-benchmark”体系的反应物取自齐默尔曼（Zimmerman）测试集。