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An assessment of the performance of high-level theoretical procedures in the computation of the heats of formation of small open-shell molecules

Henry, David; Parkinson, Christopher; Radom, Leo


The heats of formation at 0 K (ΔfH0) of 29 small (containing up to 3 heavy atoms) open-shell molecules, with accurately known experimental values, have been calculated using a number of high-level theoretical procedures. The theoretical methods examined

CollectionsANU Research Publications
Date published: 2002
Type: Journal article
Source: Journal of Physical Chemistry A
DOI: 10.1021/jp0260752


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