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Non-Covalent Interactions Atlas benchmark data sets 5: London dispersion in an extended chemical space
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2022-06-06 , DOI: 10.1039/d2cp01602h
Jan Řezáč 1
Affiliation  

The Non-Covalent Interactions Atlas (https://www.nciatlas.org) has been extended with two data sets of benchmark interaction energies in complexes dominated by London dispersion. The D1200 data set of equilibrium geometries provides a thorough sampling of an extended chemical space, while the D442×10 set features dissociation curves for selected complexes. In total, they provide 5178 new CCSD(T)/CBS data points of the highest quality. The new data have been combined with previous NCIA data sets in a comprehensive test of dispersion-corrected DFT methods, identifying the ones that achieve high accuracy in all types of non-covalent interactions in a broad chemical space. Additional tests of dispersion-corrected MP2 and semiempirical QM methods are also reported.

中文翻译:

非共价相互作用 Atlas 基准数据集 5:扩展化学空间中的伦敦分散

非共价相互作用图谱 (https://www.nciatlas.org) 已经扩展了两个基准相互作用能数据集,这些数据集在以伦敦色散为主的复合物中。D1200 平衡几何数据集提供了扩展化学空间的全面采样,而 D442×10 集具有选定配合物的解离曲线。它们总共提供了 5178 个最高质量的新 CCSD(T)/CBS 数据点。新数据已与之前的 NCIA 数据集相结合,对色散校正 DFT 方法进行了全面测试,确定了在广泛化学空间中所有类型的非共价相互作用中实现高精度的方法。还报告了对色散校正 MP2 和半经验 QM 方法的附加测试。
更新日期:2022-06-10
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