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Heats of formation of alkali and alkaline earth oxides and hydroxides: some dramatic failures of the G2 method

Schulz, Axel; Smith, Barton L; Radom, Leo

Description

High-level ab initio calculations with a variety of G2-based methods have been used to determine the structures and heats of formation of the alkali and alkaline earth oxides and hydroxides (M2O, MOH with M = Li, Na, and K; M′O, M′(OH)2 with M′ = Be

CollectionsANU Research Publications
Date published: 1999
Type: Journal article
URI: http://hdl.handle.net/1885/93829
Source: Journal of Physical Chemistry A

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