Yu, Li-JuanDale, Stephen G.Chan, BunKarton, Amir2020-09-070301-0104http://hdl.handle.net/1885/209341We 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 the NGC14 database. Thus, this database represents a challenging test for DFT methods. Most of the conventional DFT functionals (71%) result in root-mean-square deviations (RMSDs) between 10.0 and 82.1 kJ mol−1. The rest of the DFT functionals attain RMSDs between 2.5 and 8.9 kJ mol−1. The best performing functionals from each rung of Jacob’s Ladder are (RMSD given in parenthesis): HCTH407 (30.9); M06-L (5.4); PBE0 (2.8); B1B95, M06, and PW6B95 (2.7–2.9); CAM-B3LYP-D3 (5.4); and B2T-PLYP (2.5 kJ mol−1).We gratefully acknowledge the generous allocation of computing time from the National Computational Infrastructure (NCI) Facility and the system administration support provided by the Faculty of Science at UWA to the Linux cluster of the Karton group. AK gratefully acknowledges an Australian Research Council (ARC) Future Fellowship (Project No. FT170100373).application/pdfen-AU© 2020 Elsevier B.Vhttp://creativecommons.org/licenses/by-nc-nd/4.0/202010.1016/j.chemphys.2019.1106762020-05-17CC-BY-NC-ND 4.0 license