Theoretical kinetic isotope effects for
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Jeffrey P. Jones; Jeffrey L. Urbauer
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Article
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1991
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John Wiley and Sons
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English
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Heavy atom and deuterium isotope effects for the hydride transfer from formate to carbon dioxide were determined using MNDO, AMl, and PM3 semiempirical methods and the ab initio RHF/3-21G\*, 3-21 + G , 6-31G\*, and 6-31 + G\* basis sets. Frequencies were also determined for ground state structures u