Table 13.

Enthalpy and Gibbs free energy differences for the reaction between phenyl isocyanate and acetic acid.

Complex	Toluene		Water
	Enthalpy ΔH [kJ mol−1]	Gibbs Free energy ΔG [kJ mol−1]	Enthalpy ΔH [kJ mol−1]	Gibbs Free energy ΔG [kJ mol−1]
aromatic_iso_acid_pre complex T(63), W(64)	-23.89	13.71	-21.90	15.72
aromatic_iso_acid TS1 T(65), W(66)	17.57	69.92	22.30	74.34
aromatic_N-carboxyanhydride T(67), W(68)	-62.25	-8.65	-60.66	-8.22