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Correction: An integrated protocol to study hydrogen abstraction reactions by atomic hydrogen in flexible molecules: application to butanol isomers
David
Ferro-Costas
*a,
M. Natália D. S.
Cordeiro
b and
Antonio
Fernández-Ramos
*a
aCenter for Research in Biological Chemistry and Molecular Materials (CIQUS), University of Santiago de Compostela, 15782, Santiago de Compostela, Spain. E-mail: david.ferro@usc.es; qf.ramos@usc.es
bLAQV@REQUIMTE, Department of Chemistry & Biochemistry, Faculty of Sciences, University of Porto, Rua do Campo Alegre, 4169-007, Porto, Portugal
First published on 4th February 2022
Abstract
Correction for ‘An integrated protocol to study hydrogen abstraction reactions by atomic hydrogen in flexible molecules: application to butanol isomers’ by David Ferro-Costas et al., Phys. Chem. Chem. Phys., 2022, DOI: 10.1039/d1cp03928h.
The published version of this manuscript contained errors in an expression on the sixth page, in the penultimate paragraph of the Current protocol section. The correct sentence and expression is:
Therefore, the barrier height between a reactant conformer j and a TS conformer j‡ within a CRC, which at the DFT level is given by VDFT0 + UDFTj‡ − UDFTj, is now given by VF120 + UDFTj‡ − UDFTj.
The Royal Society of Chemistry apologises for these errors and any consequent inconvenience to authors and readers.
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