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Calculation of accurate imaginary frequencies and tunnelling coefficients for hydrogen abstraction reactions using IRCmax

Coote, Michelle; Collins, Michael; Radom, Leo

Description

The effect of level of theory on the imaginary frequency and corresponding tunnelling coefficients has been studied for a test set of hydrogen abstraction reactions: •CH2X + CH3Y → CH3X + •CH2Y for (X,Y) = (H,H), (H,CN), (H,F), (H,Li) and (F,Li). It

CollectionsANU Research Publications
Date published: 2003
Type: Journal article
URI: http://hdl.handle.net/1885/87660
Source: Molecular Physics

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