Performance of various density functionals for the hydrogen bonds in DNA base pairs

T. van der Wijst, C. Fonseca Guerra, M. Swart, F.M. Bickelhaupt

Research output: Contribution to JournalArticleAcademicpeer-review

Abstract

We have investigated the performance of seven popular density functionals (B3LYP, BLYP, BP86, mPW, OPBE, PBE, PW91) for describing the geometry and stability of the hydrogen bonds in DNA base pairs. For the gas-phase situation, the hydrogen-bond lengths and strengths in the DNA pairs have been compared to the best ab initio results available in the literature (MP2). For a comparison with the crystallographic experiments, the first crystal-environment shell was taken into account in our DNA model systems. BP86 and PW91 excellently recover both the ab initio and experimental values. B3LYP consistently underestimates hydrogen-bond strengths and overestimates hydrogen-bond distances. © 2006 Elsevier B.V. All rights reserved.
Original languageEnglish
Pages (from-to)415-421
JournalChemical Physics Letters
Volume426
Issue number4-6
DOIs
Publication statusPublished - 2006

Fingerprint

Dive into the research topics of 'Performance of various density functionals for the hydrogen bonds in DNA base pairs'. Together they form a unique fingerprint.

Cite this