Heavy Atom Tunneling in Organic Reactions at Coupled Cluster Potential Accuracy with a Parallel Implementation of Anharmonic Constant Calculations and Semiclassical Transition State Theory

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Authors: Giacomo Mandelli, Chiara Aieta, Michele Ceotto

Journal title: Journal of Chemical Theory and Computation

Journal number: 18

Journal publisher: American Chemical Society

Published year: 2022

Published pages: 623-637

DOI identifier: 10.1021/acs.jctc.1c01143

ISSN: 1549-9618