ArticleJournal of computational chemistry2025
Hydrogen Bond Benchmark: Focal-Point Analysis and Assessment of DFT Functionals.
Article in Journal of computational chemistry, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed.
- Toward Expanded Genetic Alphabets: Insights into Functionalized Ds-Px Unnatural Base Pairs.ACS physical chemistry Au · 2026Article
- The Role of Sodium Cations and Covalent Decoration in the Dissociation of Supramolecular Polymers and a Rational Strategy to Improve Their Stability.Chemistry (Weinheim an der Bergstrasse, Germany) · 2026Article
- Hydrogen Bond Benchmark: Focal-Point Analysis and Assessment of DFT Functionals.Journal of computational chemistry · 2025Article
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7 authors.
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Abstract
We performed a hierarchical, convergent ab initio benchmark study and systematically analyzed the performance of density functional approximations for describing hydrogen bonds in small neutral, cationic, and anionic complexes, as well as in larger systems involving amide, urea, deltamide, and squaramide moieties. Focal point analyses (FPA), extrapolating to the ab initio limit, were carried out using correlated wave function methods up to CCSDT(Q) for the small complexes and CCSD(T) for the larger systems, together with correlation-consistent Gaussian basis sets up to the complete basis set limit. Optimized geometries and vibrational frequencies were obtained at the CCSD(T) level. The resulting FPA hydrogen-bond energies converge within a few tenths of a kcal mol
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