Substituting groups			Density functional	Forward reaction				Reverse reaction				Heat effect and enthalpy of reaction
R	R¹	R²		E^¹	ΔH^¹	ΔG^¹	ΔS^¹	E^¹_	ΔH^¹_	ΔG^¹_	ΔS^¹_	Q		ΔΔH
Figure 2
Me	Me	Me	PBE	33.66	30.33	35.45	−17.17	33.66	30.33	35.51	−17.38	0.00		0.00
Me	Me	Me	B3LYP	46.50	41.45	46.53	−70.88	46.50	41.45	46.53	−70.90			0.00
DGMe	Me	Me	PBE	33.31	30.10	36.12	−20.20	35.12	31.86	37.15	−17.74	1.80		−1.76
Figure 3
Me	Me	Me	PBE	36.79	33.36	38.22	−16.31	25.16	21.70	21.15	1.85	11.63	−11.66
Me	Me	Me	B3LYP	46.18	41.12	46.22	−71.06	26.64	27.38	26.63	10.43		−13.74
Me	Me	Me	PBE	25.16	21.70	21.15	1.85	36.79	33.36	38.22	−16.31	11.63	−11.66