文章基本信息

标题：Quantum chemical calculations for over 200,000 organic radical species and 40,000 associated closed-shell molecules
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作者：Peter C. St. John ; Yanfei Guan ; Yeonjoon Kim 等
期刊名称：Scientific Data
电子版ISSN：2052-4463
出版年度：2020
卷号：7
期号：1
页码：1-6
DOI：10.1038/s41597-020-00588-x
语种：English
出版社：Nature Publishing Group
摘要：The stabilities of radicals play a central role in determining the thermodynamics and kinetics of many reactions in organic chemistry. In this data descriptor, we provide consistent and validated quantum chemical calculations for over 200,000 organic radical species and 40,000 associated closed-shell molecules containing C, H, N and O atoms. These data consist of optimized 3D geometries, enthalpies, Gibbs free energy, vibrational frequencies, Mulliken charges and spin densities calculated at the M06-2X/def2-TZVP level of theory, which was previously found to have a favorable trade-off between experimental accuracy and computational efficiency. We expect this data to be useful in the further development of machine learning techniques to predict reaction pathways, bond strengths, and other phenomena closely related to organic radical chemistry.