Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules

• Published in: Journal of chemical theory and computation Vol. 8; no. 11; pp. 4285 - 4292
• Main Authors: Řezáč, Jan, Riley, Kevin E, Hobza, Pavel
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 13-11-2012
• ISSN: 1549-9618; 1549-9626
• DOI: 10.1021/ct300647k

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.