ArticleChemical science2024
Performance of quantum chemistry methods for a benchmark set of spin-state energetics derived from experimental data of 17 transition metal complexes (SSE17).
Article in Chemical science, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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9 citing papers in PubMed.
- Multistate reactivity of weak-field clusters at ambient temperatures.Nature communications · 2026Review
- BOS-TMC Data Set: DFT Properties of 159k Experimentally Characterized Transition Metal Complexes Spanning Multiple Charge and Spin States.Journal of chemical information and modeling · 2026Article
- The Future of Foundation Machine Learning Potentials and DFT in Homogeneous Catalysis: Competition or Synergy?Chemistry (Weinheim an der Bergstrasse, Germany) · 2026Article
- Evaluating Spin-Orbit Effects on the Thermochemistry of Proton-Coupled Electron Transfer.Inorganic chemistry · 2026Article
- A systematic comparison of density functional methods for determining spin-state energy gaps and spin transition temperature of spin crossover complexes.RSC advances · 2026Article
- DFT Benchmarking for [FeACS omega · 2025Article
- Singlet-Triplet Gap in Covalently and Weakly Bound Carbenes: Studying the Dependence on the Exchange-Correlation Functional.ACS omega · 2025Article
- Diagrammatic Simplification of Linearized Coupled Cluster Theory.The journal of physical chemistry. A · 2025Article
- Rationalizing Spin-Crossover Properties of Substituted Fe (II) Complexes.Inorganic chemistry · 2025Article
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4 authors.
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No grant is acknowledged in the PubMed record.
Abstract
Accurate prediction of spin-state energetics for transition metal (TM) complexes is a compelling problem in applied quantum chemistry, with enormous implications for modeling catalytic reaction mechanisms and computational discovery of materials. Computed spin-state energetics are strongly method-dependent and credible reference data are scarce, making it difficult to conduct conclusive computational studies of open-shell TM systems. Here, we present a novel benchmark set of first-row TM spin-state energetics, which is derived from experimental data of 17 complexes containing Fe
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