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Pericyclic reaction benchmarks: hierarchical computations targeting CCSDT(Q)/CBS and analysis of DFT performance
Hierarchical, convergent ab initio benchmark computations were performed followed by a systematic analysis of DFT performance for five pericyclic reactions comprising Diels-Alder, 1,3-dipolar cycloaddition, electrocyclic rearrangement, sigmatropic rearrangement, and double group transfer prototypes....
Autores principales: | Vermeeren, Pascal, Dalla Tiezza, Marco, Wolf, Mark E., Lahm, Mitchell E., Allen, Wesley D., Schaefer, Henry F., Hamlin, Trevor A., Bickelhaupt, F. Matthias |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
The Royal Society of Chemistry
2022
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9348522/ https://www.ncbi.nlm.nih.gov/pubmed/35861164 http://dx.doi.org/10.1039/d2cp02234f |
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