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.

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

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

Regional Centre of Advanced Technologies and Materials Department of Physical Chemistry Palacky University 771 46 Olomouc Czech Republic

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