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Benchmark study of DFT and composite methods for bond dissociation energies in argon compounds

Yu, Li-Juan; Dale, Stephen G.; Chan, Bun; Karton, Amir


We introduce a database of 14 accurate bond dissociation energies (BDEs) of noble gas compounds. Reference CCSD(T)/CBS BDEs are obtained by means of W1 theory. We evaluate the performance of contemporary density functional theory (DFT), double-hybrid DFT (DHDFT), and composite ab initio procedures. A general improvement in performance is observed along the rungs of Jacob’s Ladder; however, only a handful of functionals give good performance for predicting the bond dissociation energies in...[Show more]

CollectionsANU Research Publications
Date published: 2020
Type: Journal article
Source: Chemical Physics
DOI: 10.1016/j.chemphys.2019.110676


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