Organic Reactivity Made Easy and Accurate with Automated Multireference Calculations

All data needed to reproduce the work in "Organic Reactivity Made Easy and Accurate with Automated Multireference Calculations." This includes converged orbitals, CI vectors, multireference diagnostics, and energies.本数据集涵盖复现《借助自动化多参考计算实现简便且精准的有机反应性研究》一文成果所需的全部数据，具体包括收敛轨道、组态相互作用（Configuration Interaction，CI）向量、多参考诊断指标以及能量。