Accurate data sets including noncovalent interactions have become essential for benchmarking computational methods. However, while there is much focus on obtaining an accurate description of relative energies, reliable prediction of accurate equilibrium geometries is also important. To facilitate the benchmarking of computed geometries, the current work includes an accurate data set of semiexperimental equilibrium geometries of noncovalent complexes that can be directly compared to ab initio data. The structures are based on high-accuracy spectroscopic data, combined with vibrational corrections at the double-hybrid density functional level. The current work is designed to complement available data sets of semiexperimental geometries of small rigid molecules and ab initio geometries of complexes. The benchmark-quality data comprises 16 complexes and includes dispersion interactions, hydrogen bonding, CH/π···π interactions, and trimers. In addition to the reference data, accurate counterpoise-corrected geometries have been obtained up to the CCSD level, along with interaction energies. A short overview of the performance of computational methods, including dispersion-corrected B3LYP and B2PLYP functionals, is also included.

中文翻译：

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Van der Waals配合物的基准质量半实验结构参数

精确的数据集（包括非共价相互作用）对于基准化计算方法已变得至关重要。然而，尽管人们非常关注获得相对能量的准确描述，但准确预测准确的平衡几何形状也很重要。为了便于对计算的几何进行基准测试，当前的工作包括非共价复合物的半实验平衡几何的准确数据集，可以将其与从头算数据直接进行比较。这些结构基于高精度光谱数据，并结合了双混合密度功能级别的振动校正。当前的工作旨在补充小的刚性分子的半实验几何形状和复合物从头开始的几何形状的可用数据集。基准质量数据包括16个配合物，包括分散相互作用，氢键，CH /π··π相互作用和三聚体。除参考数据外，还获得了高达CCSD级别的经过精确平衡校正的几何形状以及相互作用能。还简要介绍了计算方法的性能，包括色散校正的B3LYP和B2PLYP功能。