Prasad Viki Kumar, Khalilian M Hossein, Otero-de-la-Roza Alberto, DiLabio Gino A
Department of Chemistry, University of British Columbia, Kelowna, British Columbia, V1V 1V7, Canada.
Departamento de Química Física y Analítica, Facultad de Química, Universidad de Oviedo, MALTA Consolider Team, E-33006, Oviedo, Spain.
Sci Data. 2021 Nov 23;8(1):300. doi: 10.1038/s41597-021-01088-2.
We present an extensive and diverse dataset of bond separation energies associated with the homolytic cleavage of covalently bonded molecules (A-B) into their corresponding radical fragments (A and B). Our dataset contains two different classifications of model structures referred to as "Existing" (molecules with associated experimental data) and "Hypothetical" (molecules with no associated experimental data). In total, the dataset consists of 4502 datapoints (1969 datapoints from the Existing and 2533 datapoints from the Hypothetical classes). The dataset covers 49 unique X-Y type single bonds (except H-H, H-F, and H-Cl), where X and Y are H, B, C, N, O, F, Si, P, S, and Cl atoms. All the reference data was calculated at the (RO)CBS-QB3 level of theory. The reference bond separation energies are non-relativistic ground-state energy differences and contain no zero-point energy corrections. This new dataset of bond separation energies (BSE49) is presented as a high-quality reference dataset for assessing and developing computational chemistry methods.
我们展示了一个广泛且多样的数据集，该数据集包含与共价键合分子（A-B）均裂为其相应自由基片段（A和B）相关的键离解能。我们的数据集包含两种不同分类的模型结构，分别称为“现有”（具有相关实验数据的分子）和“假设”（无相关实验数据的分子）。该数据集总共由4502个数据点组成（1969个数据点来自“现有”类别，2533个数据点来自“假设”类别）。该数据集涵盖49种独特的X-Y型单键（H-H、H-F和H-Cl除外），其中X和Y为H、B、C、N、O、F、Si、P、S和Cl原子。所有参考数据均在（RO）CBS-QB3理论水平上计算得出。参考键离解能为非相对论基态能量差，且不包含零点能校正。这个新的键离解能数据集（BSE49）作为一个高质量的参考数据集，用于评估和开发计算化学方法。
