A comprehensive benchmark investigation of quantum chemical methods for carbocations-Reference-Cited by-同舟云学术

A comprehensive benchmark investigation of quantum chemical methods for carbocations

Published:2023 Issue:3 Volume:25 Page:1903-1922
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

de Oliveira Marcelo T.¹²^ORCID,Alves Júlia M. A.²,Vrech Natália L.³^ORCID,Braga Ataualpa A. C.³^ORCID,Barboza Cristina A.⁴⁵

Affiliation:

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

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

3. Instituto de Química, Universidade de São Paulo, Av. Prof. Lineu Prestes 748, 05508-000, São Paulo, SP, Brazil

4. Faculty of Chemistry, Wrocław University of Science and Technology, Wrocław, Poland

5. Institute of Physics, Polish Academy of Sciences, Al. Lotników 32/46, Warsaw, Poland

Abstract

We present an extensive evaluation of density functionals and other electronic structure methods as well as basis sets for carbocations using the CARBO33 benchmark set.

Funder

Fundação de Amparo à Pesquisa do Estado de São Paulo

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior

Conselho Nacional de Desenvolvimento Científico e Tecnológico

Universidade de São Paulo

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D2CP04603B

Reference210 articles.

1. Ueber die basischen Eigenschaften des Kohlenstoffs und die Constitution des sogenannten Triphenylmethyls

2. My Search for Carbocations and Their Role in Chemistry(Nobel Lecture)

3. Catalytic enantiocontrol over a non-classical carbocation

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