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• W2076353005 startingPage "12512" @default.
• W2076353005 abstract "The five singly and doubly hydrogen bonded dimers of formamide are calculated at the correlated level by using resolution of identity Møller-Plesset second-order perturbation theory (RIMP2) and the coupled cluster with singles, doubles, and perturbative triples [CCSD(T)] method. All structures are optimized with the Dunning aug-cc-pVTZ and aug-cc-pVQZ basis sets. The binding energies are extrapolated to the complete basis set (CBS) limit by using the aug-cc-pVXZ (X = D, T, Q) basis set series. The effect of extending the basis set to aug-cc-pV5Z on the geometries and binding energies is studied for the centrosymmetric doubly N-H...O bonded dimer FA1 and the doubly C-H...O bonded dimer FA5. The MP2 CBS limits range from -5.19 kcal/mol for FA5 to -14.80 kcal/mol for the FA1 dimer. The DeltaCCSD(T) corrections to the MP2 CBS limit binding energies calculated with the 6-31+G(d,p), aug-cc-pVDZ, and aug-cc-pVTZ basis sets are mutually consistent to within < or =0.03 kcal/mol. The DeltaCCSD(T) correction increases the binding energy of the C-H...O bonded FA5 dimer by 0.4 kcal/mol or approximately 9% over the distance range +/-0.5 Angstrom relative to the potential minimum. This implies that the ubiquitous long-range C-H...O interactions in proteins are stronger than hitherto calculated." @default.
• W2076353005 created "2016-06-24" @default.
• W2076353005 creator A5039345553 @default.
• W2076353005 creator A5066767077 @default.
• W2076353005 date "2006-10-24" @default.
• W2076353005 modified "2023-09-23" @default.
• W2076353005 title "An ab Initio Benchmark Study of Hydrogen Bonded Formamide Dimers" @default.
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• W2076353005 doi "https://doi.org/10.1021/jp064730q" @default.
• W2076353005 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/17091957" @default.
• W2076353005 hasPublicationYear "2006" @default.
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