Institute of Organic Chemistry and Biochemistry, Czech Academy of Sciences, 166 10 Prague, Czech Republic.
J Chem Theory Comput. 2020 Apr 14;16(4):2355-2368. doi: 10.1021/acs.jctc.9b01265. Epub 2020 Mar 9.
The Non-Covalent Interactions Atlas project (www.nciatlas.org) aims to cover a wide range of noncovalent interactions with a new generation of benchmark data sets. This Article presents the first two data sets focused on hydrogen bonding: HB375, featuring neutral systems, and IHB100 for ionic H-bonds. Both data sets are complemented by 10-point dissociation curves (HB375×10, IHB100×10). The interaction energies are extrapolated to the CCSD(T)/CBS limit from calculations in large basis sets. The Article also summarizes the design principles that will be used to construct the subsequent data sets in the series. The testing of DFT-D methods on the HB375 set has revealed interesting, previously unnoticed issues. The application of the new data to the testing and parametrization of semiempirical QM methods is also discussed.
非共价相互作用图谱项目（www.nciatlas.org）旨在涵盖广泛的非共价相互作用，并提供新一代基准数据集。本文介绍了专注于氢键的前两个数据集：HB375，包含中性体系，以及 IHB100，用于离子氢键。这两个数据集都补充了 10 点离解曲线（HB375×10，IHB100×10）。通过在大型基组中进行计算，将相互作用能外推到 CCSD(T)/CBS 极限。本文还总结了将用于构建该系列后续数据集的设计原则。在 HB375 数据集上测试 DFT-D 方法揭示了一些有趣的、以前未被注意到的问题。还讨论了将新数据集应用于半经验 QM 方法的测试和参数化。
