BDE-db: A collection of 290,664 Homolytic Bond Dissociation Enthalpies for Small Organic Molecules

A database of 290,664 bond dissociation energies for small molecules (10 or fewer heavy atoms) consisting of C, H, O, or N atoms. Enthalpy calculations were carried out using the M06-2X/def2-TZVP functional / basis set using Gaussian 16. Reported BDEs are in kcal/mol.

本数据集收录了290664个键解离能（Bond Dissociation Energy, BDE）数据，对应仅由C、H、O、N元素组成且重原子数不超过10的小分子体系。所有焓值计算均借助Gaussian 16程序完成，采用M06-2X泛函/def2-TZVP基组进行。所报道的键解离能单位为千卡每摩尔（kcal/mol）。