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.

中文翻译：

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非共价相互作用图集基准数据集：氢键

非共价相互作用图集项目（www.nciatlas.org）旨在通过新一代基准数据集涵盖广泛的非共价相互作用。本文介绍了有关氢键的前两个数据集：具有中性系统的HB375和用于离子氢键的IHB100。这两个数据集均由10点解离曲线（HB375×10，IHB100×10）补充。相互作用能从大型基集中的计算推断到CCSD（T）/ CBS极限。本文还总结了将用于构建系列中后续数据集的设计原则。在HB375上对DFT-D方法进行的测试发现了有趣的，以前未注意到的问题。还讨论了新数据在半经验质量管理方法的测试和参数化中的应用。