ArticleChemical physics2012
A Benchmark Test Suite for Proton Transfer Energies and its Use to Test Electronic Structure Model Chemistries.
Article in Chemical physics, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- Benchmark of Approximate Quantum Chemical and Machine Learning Potentials for Biochemical Proton Transfer Reactions.Journal of chemical theory and computation · 2025Article
- Combined DFT and Kinetic Monte Carlo Study of UiO-66 Catalysts for γ-Valerolactone Production.The journal of physical chemistry. C, Nanomaterials and interfaces · 2024Article
- Molecular Theory of Detonation Initiation: Insight from First Principles Modeling of the Decomposition Mechanisms of Organic Nitro Energetic Materials.Molecules (Basel, Switzerland) · 2016Review
- Quantum mechanical force field for water with explicit electronic polarization.The Journal of chemical physics · 2013Article
- Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters.Journal of molecular modeling · 2013Article
Corrections and comments
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Authors and funding
3 authors.
Funding
Abstract
We present benchmark calculations of nine selected points on potential energy surfaces describing proton transfer process in three model systems, H(5)O(2) (+), CH(3)OH…H(+)…OH(2), and CH(3)COOH…OH(2). The calculated relative energies of these geometries are compared to those calculated by various wave function and density functional methods, including the polarized molecular orbital (PMO) model recently developed in our research group and other semiempirical molecular orbital methods. We found that the SCC-DFTB and PMO methods (the latter available so far only for molecules consisting of only O and H and therefore only for the first of the three model systems) give results that are, on average, within 2 kcal/mol of the benchmark results. Other semiempirical molecular orbital methods have mean unsigned errors (MUEs) of 3 to 8 kcal/mol, local density functionals have MUEs in the range 0.7 to 3.7 kcal/mol, and hybrid density functionals have MUEs of only 0.3 to 1.0 kcal/mol, with the best density functional performance obtained by hybrid meta-GGAs, especially M06 and PW6B95.
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Registered trials
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