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. 2023 Nov 6;9(11):2129–2137. doi: 10.1021/acscentsci.3c00926

Table 1. Selected Computed Half-Lives from the Reactions in Figure 6 (CVT/SCT//MP2/cc-pVDZ).

Entry R = X = ΔG(kcal mol–1) t1/2(comp) (min)
1 H H –6.6 2.0 × 10–6
2 H CN –7.4 1.3 × 10–7
3 Me H –4.2 4.9 × 10–2
4 Me Cl –4.4 2.1 × 10–2
5 Me CN –4.6 4.7 × 10–3