Equilibrium constants, estimation using quantum mechanical calculations

Quantum mechanical calculations can be used to obtain estimates of molar entropies of species. An example is the study of the conversion of chorismate to prephenate by Kast and coworkers (11). They used quantum mechanics to estimate Ar5° for chorismate (aq) = prephenate (aq). Since Af//° was obtained experimentally, this made it possible to estimate the equilibrium constant for this reaction. 

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