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Cited by 400

The DOI matches its Crossref record; 32 of the 32 references it cites were found in a registry or an index.

On the Accuracy of DFT for Describing Hydrogen Bonds: Dependence on the Bond Directionality

Ireta, Joel, Neugebauer, Jörg, Scheffler, Matthias·2004·The Journal of Physical Chemistry A
DOI 10.1021/jp0377073
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Abstract

A set of representative hydrogen bonded dimers has been studied employing density functional theory (DFT) in the Perdew, Burke, and Ernzerhof (PBE) generalized gradient approximation. Our results for hydrogen bond (hb) strengths and geometry parameters show good agreement with those obtained by Møller−Plesset (MP2) or Coupled-Cluster (CC) methods. We observe that the reliability of DFT-PBE for the description of hbs is closely connected to the bond directionality (i.e. the angle between D−H and H···A where D and A are the donor and the acceptor atoms or regions, respectively, in the hb interaction): with increasing deviation from a linear D−H···A arrangement the accuracy of the DFT-PBE decreases.

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Metadata

Authors
Ireta, J., Neugebauer, J., & Scheffler, M.
Venue
The Journal of Physical Chemistry A
Publisher
American Chemical Society (ACS)
Published
2004-06-09
Volume
108
Issue
26
Pages
5692-5698
ISSN
  • 1089-5639 (ISSN-L)
  • 1520-5215
DOI
10.1021/jp0377073
OpenAlex
W2082011590
Cited by
400
References
32
FWCI
10.44
Type
journal article
Language
en
Open access
closed

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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.

Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).

Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.