From rwoods@biop.ox.ac.uk Thu Apr 22 16:17:19 1993 Date: Thu, 22 Apr 1993 15:17:19 +0100 From: rwoods@biop.ox.ac.uk To: chemistry@ccl.net Message-Id: <0096B6A9.AE748B00.17520@biop.ox.ac.uk> Subject: Hydrogen Bond Energy of MeOH...H2O Hi Netters, I am looking for a reference to the experimental dimer geometry and energy for the methanol (acceptor) ... water (donor) hydrogen bond dimer. At the HF/6-31G** level (without BSSE correction) I calculate an energy of 5 kcal/mol at an O...H separation of about 2 Angstroms. This seems reasonable, considering the values for water dimer. However, I chose a non-experimental geometry. Any assistance will be appreciated. Rob Woods Robert J. Woods, Ph.D. Glycobiology Institute Department of Biochemistry University of Oxford South Parks Road Oxford, OX1 3QU