Correlation and solvation effects of heterocyclic equilibria in aqueous solution

Extended-basis-set electronic structure computations with high levels of electron correlation for heterocyclic tautomerizations were reinforced by an elaborate study of the aqueous solvation of free energy differences, including electronic and geometric relaxation in aqueous solution. The Austin Model 1-solvation model 2 (AM1-SM2) formed the basis of the attempts.