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....

Descripción completa

Detalles Bibliográficos
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
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2022
Materias:
Chemistry
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

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9348522/
https://www.ncbi.nlm.nih.gov/pubmed/35861164
http://dx.doi.org/10.1039/d2cp02234f

Ejemplares similares