Hydrogen-bond analysis: Statistical and computational versus experimental position refinement

The relative accuracy with which O-H⋯O hydrogen-bonding parameters can be determined using the recently published polynomial neutron-normalization method is compared to that achieved using density functional optimizations at the M062X/6-31+G(d,p), ΩB97X-D/aug-cc-pVDZ, and B3LYP/6-31+G(d,p) levels of theory. Calculations were repeated at the Hartree-Fock level utilizing the 6-31+G(d,p) basis set. Pairwise comparisons of the results obtained from these methods with the values measured in neutron diffraction experiments show that the computational and statistical methods are comparable under the conditions applied.