An economical and accurate protocol for calculating hydrogen-bond acceptor strengths

Ahmed El Kerdawy, Christofer Tautermann, Tim Clark, Thomas Fox

Research output: Contribution to journalArticlepeer-review


A series of density functional/basis set combinations and second-order Møller–Plesset calculations have been used to test their ability to reproduce the trends observed experimentally for the strengths of hydrogen-bond acceptors in order to identify computationally efficient techniques for routine use in the computational drug-design process. The effects of functionals, basis sets, counterpoise corrections, and constraints on the optimized geometries were tested and analyzed, and recommendations (M06-2X/cc-pVDZ and X3LYP/cc-pVDZ with single-point counterpoise corrections or X3LYP/aug-cc-pVDZ without counterpoise) were made for suitable moderately high-throughput techniques.
Original languageEnglish
Pages (from-to)3262-3272
JournalJournal of Chemical Information and Modelling
Issue number12
Early online date1 Dec 2013
Publication statusPublished - 1 Dec 2013


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