Non-Covalent Interactions Atlas Benchmark Data Sets: Hydrogen Bonding

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（Non-Covalent Interactions Atlas）项目（官网：www.nciatlas.org）旨在依托新一代基准数据集，覆盖全品类非共价相互作用。本文首次公布了两款针对氢键作用的基准数据集：针对中性体系的HB375，以及用于离子型氢键的IHB100。两款数据集均配套包含10点解离曲线子集（HB375×10、IHB100×10）。所有相互作用能均通过大基组下的量子化学计算外推至CCSD(T)/CBS极限值。本文同时总结了该系列后续数据集的构建设计原则。在HB375数据集上对DFT-D（色散校正密度泛函理论）方法进行测试时，发现了此前未被关注的有趣问题。本文还探讨了将该新型数据集应用于半经验量子力学（QM）方法的测试与参数化工作。