HIGHLIGHTS
SUMMARY
Thermodynamic functions such as the Gibbs free_energy have been computed under room conditions. The uniqueness of the transition_state has been verified using a suitable IRC (intrinsic reaction coordinate) calculation for all the structures presented. This complex complex evolves evolves there is toto produce thethe product, P. through a transition transition_state, state,TS, TS,where whereaaproton protontransfer transferoccurs occurs produce product. And as weand shall a second abasic second basic functional_group of the can in be,principle, at least in principle, involved the functional_group of the AA can be,AA at least involved in the . . .
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