Biosciences Center, National Renewable Energy Laboratory, 15103 Denver West Parkway, Golden, Colorado, 80401, United States.
Department of Chemical Engineering, Massachusetts Institute of Technology, 77 Massachusetts Ave., Cambridge, MA, 02139, USA.
Sci Data. 2020 Jul 21;7(1):244. doi: 10.1038/s41597-020-00588-x.
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.
自由基的稳定性在确定有机化学中许多反应的热力学和动力学方面起着核心作用。在这个数据描述符中，我们提供了超过 20 万个有机自由基物种和 4 万个含有 C、H、N 和 O 原子的相关闭壳分子的一致和经过验证的量子化学计算。这些数据包括在 M06-2X/def2-TZVP 理论水平上计算的优化的 3D 几何形状、焓、吉布斯自由能、振动频率、Mulliken 电荷和自旋密度，该理论先前被发现具有实验准确性和计算效率之间的有利权衡。我们预计这些数据将有助于进一步开发机器学习技术，以预测与有机自由基化学密切相关的反应途径、键强度和其他现象。
