QMrxn20: Thousands of reactants and transition states for competing E2 and SN2 reactions

For competing E2 and SN2 reactions, we report 4'400 validated transition state geometries and 143'200 reactant complex geometries including conformers obtained at MP2/6-311G(d) and DF-LCCSD/cc-pVTZ//MP2/6-311G(d) level of theory. The data covers the chemical compound space spanned by the substituents NO2, CN, CH3, and NH2 and early halogens (F, Cl, Br) as nucleophiles and leaving groups based on an ethane skeleton. Ready-to-use activation energies are given for the different levels of theory where in some cases relaxation effects have been treated with machine learning surrogate models.

针对竞争性E2与SN2反应，本数据集报道了4400组经过验证的过渡态几何结构，以及143200组包含构象体的反应物复合物几何结构，所有结构均通过MP2/6-311G(d)与DF-LCCSD/cc-pVTZ//MP2/6-311G(d)理论级别计算得到。本数据集涵盖了以乙烷为骨架，由硝基(NO2)、氰基(CN)、甲基(CH3)、氨基(NH2)作为取代基，同时以轻卤素（F、Cl、Br）作为亲核试剂与离去基团所构建的化学空间。针对不同理论级别，数据集提供了可直接使用的活化能数据；其中部分场景下的弛豫效应已通过机器学习替代模型完成处理。