Publication: Performance of the M062X density functional against the ISOL set of benchmark isomerization energies for large organic molecules

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Title	Performance of the M062X density functional against the ISOL set of benchmark isomerization energies for large organic molecules
Authors/Editors*	S Rayne, K Forest
Where published*	Nature Precedings
How published*	Other
Year*	2010
Volume
Number
Pages
Publisher	Nature Publishing Group
Keywords	isomerization energies, benchmarking, density functional theory, M062X, ISOL set
Link	http://dx.doi.org/10.1038/npre.2010.5183.1
Abstract	Gas phase standard state (298.15 K, 1 atm) isomerization energies were calculated using the M062X functional with the QZVP, 6-311++G(d,p), 6-311++G(2d,2p), and cc-pVTZ basis sets against the 24 reactions in the ISOL set of benchmark isomerization energies for large organic molecules. The M062X functional appears to offer comparable isomerization energy prediction performance to the best performing currently available dispersion corrected functionals against this benchmark dataset.