ArticleJournal of chemical theory and computation2026
Fundamental Study of Density Functional Theory Applied to Triplet State Reactivity: Introduction of the TRIP50 Data Set.
Article in Journal of chemical theory and computation, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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2 citing papers in PubMed.
- Programmable regiodivergent light-driven cyclization of acyclic 1,5-dienes unlocks rigid bicyclic architectures.Nature chemistry · 2026Article
- Identification of PI3K alpha inhibitors through large-scale virtual screening and integrated molecular modeling, biophysical characterization, and ADMET profiling.Scientific reports · 2026Article
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3 authors.
Funding
Abstract
The recent development of organic visible-light active photosensitizers has enabled the development of many novel triplet transformations, the mechanistic studies of which often rely on computation due to the short lifetime of the excited state intermediates. However, in contrast to studies of ground state reactivity, there has been little discussion of the best practices when using density functional theory to model triplet state reactions. Here, we report the first benchmark of density functionals on triplet reaction mechanisms. Barrier heights and thermodynamic values were computed for a set of 50 organic reactions using 45 functionals, with reference values obtained using high-level DLPNO-CCSD(T) calculations extrapolated to the complete basis set limit. In the course of this study, we observed a common tendency for triplet SCF calculations to converge non-
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