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Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
The calculated potential energy (in kcal/mol) profile for the dissociation pathway R1 at CCSD(T)/aptz//B3LYP/aptz level. The values in blue are for Ng = Kr and values in red are for Ng = Xe. The oxygen atoms are assumed to be in singlet state.