Thermodynamic Study of Hydrolysis Reactions in Aqueous Solution from Ab Initio Potential and Molecular Dynamics Simulations

Table 1

Activation free energies of the reaction process.

Reactant	Mechanism	Δ𝐺^# (kcal/mol)
Formamide	TS1	51.28
	TS2	35.91
	Reference [23]	31.00
Formamidine	TS1	22.66
	TS2	19.16
	References [24, 25]	15.69
Methyl formate	TS3	28.17
	References [26, 27]	25.90
Isocyanate	TS2	13.90
	Reference [28]	14.00