Performance of conventional and dispersion-corrected density-functional theory methods for hydrogen bonding interaction energies.

Abstract

The approximate CCSD(T)/CBS binding energies for the set of 23 hydrogen-bonded dimers (HB23) of the S66 set reported by Řezáč et al. (J. Chem. Theory Comput. 2011, 7, 2427-2438) were expected to be under-estimated based on the known under-binding tendency of the counterpoise correction combined with small basis sets. In this work, we present binding… (More)
DOI: 10.1039/c3cp51559a

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Cite this paper

@article{DiLabio2013PerformanceOC, title={Performance of conventional and dispersion-corrected density-functional theory methods for hydrogen bonding interaction energies.}, author={Gino A DiLabio and Erin R. Johnson and Alberto Otero-de-la-Roza}, journal={Physical chemistry chemical physics : PCCP}, year={2013}, volume={15 31}, pages={12821-8} }