Affiliation:
1. MTA-SZTE Lendület Computational Reaction Dynamics Research Group, Interdisciplinary Excellence Centre and Department of Physical Chemistry and Materials Science, Institute of Chemistry, University of Szeged, Rerrich Béla tér 1, Szeged H-6720, Hungary
Abstract
We report benchmark relative energies for the stationary points of the Cl + CH3X [X = F, Cl, Br, I] reactions considering four reaction pathways as well as core-correlation, post-(T), basis-set, scalar relativistic, spin–orbit and ZPE contributions.
Funder
Nemzeti Kutatási Fejlesztési és Innovációs Hivatal
Publisher
Royal Society of Chemistry (RSC)