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

✍ Scribed by Ireta, Joel; Neugebauer, Jörg; Scheffler, Matthias


Book ID
111672472
Publisher
American Chemical Society
Year
2004
Tongue
English
Weight
240 KB
Volume
108
Category
Article
ISSN
1089-5639

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The accessible minima in the electrostatic interaction energy of 29 bimolecular complexes containing N-H...O=C hydrogen bonds have been calculated, using ab initio distributed multipoles. The hydrogen bond geometries corresponding to these minima show the same statistical trends as found in crystal