%0 Generic %A Řezáč, Jan %A Riley, Kevin E. %A Hobza, Pavel %D 2012 %T Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules %U https://acs.figshare.com/articles/dataset/Benchmark_Calculations_of_Noncovalent_Interactions_of_Halogenated_Molecules/2469784 %R 10.1021/ct300647k.s002 %2 https://ndownloader.figshare.com/files/4112485 %K interaction types %K equilibrium geometries %K Interaction energies %K 10 points %K Noncovalent Interactions %K Benchmark Calculations %K hydrogen bonds %K dissociation curve %K halogen molecules %K 40 noncovalent complexes %K Halogenated MoleculesWe %K London dispersion %K CCSD %X 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. %I ACS Publications