ArticleJournal of chemical theory and computation2024
Benchmarking Swaths of Intermolecular Interaction Components with Symmetry-Adapted Perturbation Theory.
Article in Journal of chemical theory and computation, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
What it found
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The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
6 citing papers in PubMed.
- Intermolecular Interactions of Large Systems: Boron Nitrides, Acenes, and Coronenes.The journal of physical chemistry. A · 2026Article
- Symmetry-Adapted Relaxation Theory (SART): Variational Embedding for Convergent Infinite-Order Induction without Overpolarization.Journal of chemical theory and computation · 2026Article
- Studying Noncovalent Interactions in Molecular Systems with Machine Learning.Chemical reviews · 2025Review
- Analytical Derivatives of Symmetry-Adapted Perturbation Theory Corrections for Interaction-Induced Properties.Journal of chemical theory and computation · 2025Article
- Discriminating High from Low Energy Conformers of Druglike Molecules: An Assessment of Machine Learning Potentials and Quantum Chemical Methods.Chemphyschem : a European journal of chemical physics and physical chemistry · 2025Article
- Dissociation Energies via Embedding Techniques.The journal of physical chemistry. A · 2024Article
Corrections and comments
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
A benchmark database for interaction energy components of various noncovalent interactions (NCIs) along their dissociation curve is one of the essential needs in theoretical chemistry, especially for the development of force fields and machine-learning methods. We utilize DFT-SAPT or SAPT(DFT) as one of the most accurate methods to generate an extensive stock of the energy components, including dispersion energies extrapolated to the complete basis set limit (CBS). Precise analyses of the created data, and benchmarking the total interaction energies against the best available CCSD(T)/CBS values, reveal different aspects of the methodology and the nature of NCIs. For example, error cancellation effects between the
Identifiers
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the Socratic graph.