Benchmark Accuracy in Thermochemistry, Kinetics, and Noncovalent Interactions
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Elsevier
Reference173 articles.
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2. W4-11: A high-confidence benchmark dataset for computational thermochemistry derived from first-principles W4 data;Karton;Chem. Phys. Lett.,2011
3. Quantum mechanical thermochemical predictions 100 years after the Schrodinger equation;Karton;Annu. Rep. Comput. Chem.,2022
4. Martin, J.M.L., 2022. Basis Set Convergence and Extrapolation of Connected Triple Excitation Contributions (T) in Computational Thermochemistry: The W4–17 Benchmark with Up to k Functions. Quantum Science — Frontier of Chemistry and Physics, edited by Taku Onishi, Springer Nature. doi: 10.1007/978-981-19-4421-5-8.
5. Highly Accurate First-Principles Benchmark Data Sets for the Parametrization and Validation of Density Functional and Other Approximate Methods. Derivation of a Robust, Generally Applicable, Double-Hybrid Functional for Thermochemistry and Thermochemical Kinetics
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