Table 4. Gibbs Free Energies of Reaction as Determined by the DFT Model and Thermodynamic Calculations.

	ΔG° (DFT)	ΔG° (thermo)
reaction	kcal/mol
Ca(OAc)20+2H2O⇌Ca(OH)20+2HOAc	31.48	25.25
Ca(Oxal)0+2H2O⇌Ca(OH)20 + H2Oxal	49.42	35.01
Ca(Benz)20+2H2O⇌Ca(OH)20+2H(Benz)	34.94	26.48
Ca(OAc)20+2H2CO30⇌CaCO30+2HOAc	–2.09	5.56
Ca(Oxal)0+2H2CO30⇌CaCO30 + H2Oxal	15.84	15.31
Ca(Benz)20+2H2CO30⇌CaCO30+2H(Benz)	1.36	7.01