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卤代分子非共价相互作用的基准计算

Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules.

作者信息

Řezáč Jan, Riley Kevin E, Hobza Pavel

机构信息

Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic , 166 10 Prague, Czech Republic.

Department of Chemistry, Xavier University of Louisiana , 1 Drexel Drive, New Orleans, Louisiana 70125, United States.

出版信息

J Chem Theory Comput. 2012 Nov 13;8(11):4285-92. doi: 10.1021/ct300647k. Epub 2012 Sep 28.

Abstract

We present a set of 40 noncovalent complexes of organic halides, halohydrides, and halogen molecules where the halogens participate in a variety of interaction types. The set, named X40, covers electrostatic interactions, London dispersion, hydrogen bonds, halogen bonding, halogen-π interactions, and stacking of halogenated aromatic molecules. Interaction energies at equilibrium geometries were calculated using a composite CCSD(T)/CBS scheme where the CCSD(T) contribution is calculated using triple-ζ basis sets with diffuse functions on all atoms but hydrogen. For each complex, we also provide 10 points along the dissociation curve calculated at the CCSD(T)/CBS level. We use this accurate reference to assess the accuracy of selected post-HF methods.

摘要

我们展示了一组由有机卤化物、卤氢化物和卤素分子组成的40个非共价复合物,其中卤素参与了多种相互作用类型。该集合名为X40,涵盖了静电相互作用、伦敦色散、氢键、卤键、卤素-π相互作用以及卤代芳香分子的堆积。使用复合CCSD(T)/CBS方案计算平衡几何构型下的相互作用能,其中CCSD(T)贡献使用除氢以外所有原子上带有弥散函数的三重ζ基组进行计算。对于每个复合物,我们还提供了在CCSD(T)/CBS水平计算的解离曲线上的10个点。我们使用这个精确的参考来评估所选后HF方法的准确性。

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