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Ab initio (RHF and MP2) and density functional (B3LYP) calculations with basis sets ranging from 3-21G( * ) up to 6-31 + G ** on dihydropyrimidine-5-carboxylates 4 are performed. At all levels of theory a slight preference ( 1 kcal mol -1 ) for a cis ester orientation (4a) is found, as proposed for the receptor-bound geometry in biologically active dihydropyrimidine...
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