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(a) Normalized mathematical relationship, derived from tabulated training set in Table 1, describing differential free energy of benzylic (B)-to-tertiary (T) amination. R: ideal gas constant, T: 23 °C. (b) Predicted versus measured ΔΔG‡ plot of training set and external validations. Grayed data point, designated as an outlier, represents R = CH(CF3)2, R′ = H. (c) Leave-one-out (LOO) analysis.
