Řezáč Jan, Riley Kevin E, Hobza Pavel
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.
J Chem Theory Comput. 2012 Nov 13;8(11):4285-92. doi: 10.1021/ct300647k. Epub 2012 Sep 28.
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.
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。