YARP

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（简称YARP）生成，涵盖pyGSM反应路径、高斯（Gaussian）过渡态优化文件、内禀反应坐标（Intrinsic Reaction Coordinate，IRC）计算结果等内容。本次共提供4套体系：其中“KHP网络”体系涉及γ-酮氢过氧化物（gamma-ketohydroperoxide）及其12种预设产物的相关反应；“Z基准测试集（Z-benchmark）”体系的反应物取自齐默曼（Zimmerman）测试集。

搜集汇总

背景与挑战

背景概述

该数据集由YARP生成，包含化学反应路径、过渡态优化和IRC计算结果，重点关注γ-酮过氧化氢反应系统和Zimmerman测试集反应物。