Reliable Theoretical Procedures for Calculating the Rate of Methyl Radical Addition to Carbon-Carbon Double and Triple Bonds
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Gomez-Balderas, Rodolfo
Coote, Michelle
Henry, David
Radom, Leo
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American Chemical Society
Abstract
Geometries, frequency factors, barriers, and reaction enthalpies have been calculated at a variety of levels of theory for methyl radical addition to CH2=CH2, CH2=CHCH3, CH≡CH and CH≡CCH3, with a view to selecting reliable computational procedures for
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Journal of Physical Chemistry A
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2037-12-31
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