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