What Types of Chemical Problems Benefit from Density-Corrected DFT? A Probe Using an Extensive and Chemically Diverse Test Suite.

J Chem Theory Comput · 2021 · PMC8028055 · PMID 33625863

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Intriguingly, for the BHPERI pericyclic reactions, HF-DFT appears to be detrimental, but this may be masked by the known fact 64 that dispersion contributions, which disproportionately stabilize the transition states, are quite significant for these barriers.

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