Accelerating computations of organometallic reaction energies through hybrid basis sets-Reference-Cited by-同舟云学术

Accelerating computations of organometallic reaction energies through hybrid basis sets

Published:2023 Issue:8 Volume:10 Page:2262-2267
ISSN:2052-1553
Container-title:Inorganic Chemistry Frontiers
language:en
Short-container-title:Inorg. Chem. Front.

Author:

Alves Júlia M. A.¹,Domingos Ivanna G. R.²^ORCID,de Oliveira Marcelo T.¹³^ORCID

Affiliation:

1. São Carlos Institute of Chemistry, University of São Paulo, Av. Trabalhador São Carlense 400, 13566-590, São Carlos, SP, Brazil

2. Institute of Chemistry, University of São Paulo, Av. Prof. Lineu Prestes 748, 05508-000, São Paulo, SP, Brazil

3. Department of Chemistry and Physics, La Trobe Institute of Molecular Sciences, La Trobe University, Melbourne, Victoria 3086, Australia

Abstract

A straightforward hybrid basis set approach to compute organometallic reaction energies is described to reduce computational times by up to 10-fold while maintaining the accuracy of DFT results.

Funder

La Trobe University

Fundação de Amparo à Pesquisa do Estado de São Paulo

Publisher

Royal Society of Chemistry (RSC)

Subject

Inorganic Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2023/QI/D3QI00136A

Reference39 articles.

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4. Mechanistic Studies on the Synthesis of Pyrrolidines and Piperidines via Copper-Catalyzed Intramolecular C–H Amination