Substituting groups				Density functional	Forward reaction				Reverse reaction				Heat effect and enthalpy of reaction
R	R¹	R²	R³		E^¹	ΔH^¹	ΔG^¹	ΔS^¹	E^¹_	ΔH^¹_	ΔG^¹_	ΔS^¹_	Q	ΔH
Me	Me	Me	Me	PBE	28.37	23.88	30.27	−21.32	28.37	23.88	30.27	−21.41	0.0	0.0
Me	Me	Me	Me	B3LYP	42.01	36.06	42.04	−83.47	42.01	36.06	42.04	−83.47		0.0
DGMe	Me	Me	Me	PBE	27.47	23.22	30.14	−23.22	30.75	26.27	32.38	−20.48	3.3	−3.0
DGMe	Me	Me	Me	B3LYP	32.03	30.53	36.33	−59.93	36.26	32.58	40.33	−56.83		−4.2
DGMe	Me	DGMe	Me	PBE	28.67	24.24	30.14	−19.79	29.77	25.43	31.60	−20.69	1.1	−1.2
DGMe	Me	Me	DGMe	PBE	30.80	26.26	31.40	−17.23	32.52	27.87	32.35	−14.99	1.7	−1.6
DGMe	Me	G¹	Me	PBE	28.83	25.03	29.19	−13.93	29.74	25.18	30.60	−18.21	0.9	−0.1
DGMe	Me	Me	G¹	PBE	27.83	23.48	29.93	−21.64	30.98	26.35	31.92	−18.69	3.1	−2.9
DG³Me	Me	Me	G²	PBE	27.64	23.11	30.33	−24.22	30.68	26.00	32.84	−24.22	3.0	−2.9
DG³Me	Me	H	G¹	PBE	28.96	25.51	31.88	−21.36	39.30	35.81	42.06	−20.94	10.3	−10.3
DG³Me	Me	H	G¹	B3LYP	35.70	33.42	39.28	−49.93	44.56	42.91	47.98	−47.64		−8.9
DGMe	Me	H	Me	PBE	33.08	29.44	33.62	−14.00	40.55	37.41	39.22	−6.06	7.4	−7.9
DGMe	Me	H	Me	B3LYP	35.89	38.52	36.76	−26.76	48.62	46.81	45.45	−13.61		−6.9
DGMe	Me	Me	H	PBE	28.58	25.44	30.96	−18.50	34.33	31.05	35.06	−13.45	5.8	−5.6
DGMe	Me	Me	H	B3LYP	35.60	40.00	35.69	−12.96	40.62	44.18	40.95	−14.69		−5.0
Me	Me	Me	H	PBE	31.02	26.82	32.19	−17.99	28.77	24.82	28.98	−13.97	−2.3	2.0
Me	Me	Me	H	B3LYP	36.16	39.92	37.57	−22.57	38.84	32.22	37.17	−17.17		2.7