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

Table 2

Thermodynamic properties.

Reactant	Mechanism	Δ𝐺^# (kcal/mol)
		MD	PCM
			MP2/6-311++G**
Formamidine	TS1	22.66	38.70
Methyl formate	TS3	28.17	37.73
Isocyanate	TS2	13.90	23.55