1. Comparison of Activation Barriers (in kcal mol^–1) Calculated with DFT (ΔG _DFT ) and Obtained with the MLR (ΔG _MLR ) for Substrate Combinations Not Included in the Original Set of Reactants .

entry	R1	R2	Δ G DFT	Δ G MLR
1	CH3	2·t-Bu	48.8	46.4
2	CH3	t-Bu + CH3	46.9	46.6
3	CH3	t-Bu + CF3	30.4	33.2
4	CH3	CH3 + CF3	29.8	32.5
5	CH3	2·CCl3	19.4	19.8
6	HOCH2	2·CCl3	19.2	19.5
7	MeOCH2	2·CCl3	17.7	19.5
8	H2NCH2	2·CCl3	18.3	19.1
9	CH3	CF3 + CH2CN		23.8
10	CH3	CF3 + CH2NH2		25.6
11	CH3	CF3 + Ph		24.3
12	CH3	CF3 + p-NO2–C6H4		13.1
13	CH3	CF3 + p–Br-C6H4		22.3
14	CH3	CHF2 + CH2CN		26.1
15	CH3	CHF2 + CH2NH2		27.8
16	CH3	CHF2 + Ph		26.2
17	CH3	CHF2 + p-NO2–C6H4		14.5
18	CH3	CHF2 + p-Br–C6H4		24.1

^a R1 = R1 in R1-(CH₂)₃-9-BBN, R2 = R2 in (R2)₂CO.