Radical stability calculations for 89,320 organic radicals in the water phase

Optimized structures for 89,320 organic radicals at the M06-2X/def2-TZVP level of theory in an implicit water solvent using Gaussian 16. Cartesian coordinates of the optimized molecules are included in the SDF file format.Fractional spin of the unpaired electron and buried volumes has been provided in a CSV file for the water-phase calculation sof the computationally optimized molecules. In the spin and buried volume CSV, atom_index corresponds to the canonical atom order assigned by RDKit and is also represented by the atom ordering for the corresponding entry in the SDF file.<br>

本数据集包含89320个有机自由基的优化几何结构，所有结构均借助Gaussian 16程序，在M06-2X/def2-TZVP理论水平下结合隐式水溶剂模型完成计算。优化后分子的笛卡尔坐标以SDF（Structure Data File）文件格式存储。针对经计算优化后的分子的水相计算，本数据集一并提供了未成对电子的自旋分数与掩埋体积数据，相关数据以CSV（Comma-Separated Values）文件格式存储。在该自旋分数与掩埋体积CSV文件中，原子索引（atom_index）对应由RDKit所指定的标准原子顺序，且该顺序与SDF文件中对应条目的原子排序完全一致。