A comprehensive benchmark investigation of quantum chemical methods for carbocations
Marcelo Tavares de Oliveira, Júlia M. A. Alves, Natália L. Vrech, Ataualpa Albert Carmo Braga, Cristina A. Barboza · Physical Chemistry Chemical Physics · 2022
), and we do not recommend its application to carbocations. We also assess the 24 general-purpose basis sets of single- up to quadruple-ζ quality. The best compromise between accuracy and computational cost is achieved with cc-pVTZ followed by def2-TZVP. Computations on larger structures of general interest, including terpene carbocations, are also presented for selected DFT methods confirming general trends in the results.