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Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules
dataset
posted on 2012-11-13, 00:00 authored by Jan Řezáč, Kevin
E. Riley, Pavel HobzaWe 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.