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. 2016 Jun 16;7(10):6369–6380. doi: 10.1039/c6sc01289b

Table 7. Predicting thermal rearrangement pathways (VCPR or [3,3]) from VCPs using corrected free energies of activation (ΔG ‡).

graphic file with name c6sc01289b-u5.jpg

a Calculated ΔG ‡ + 2.7 kcal mol–1 (UB3LYP/6-31G*).

b Calculated ΔG ‡ + 2.4 kcal mol–1 (B3LYP/6-31G*).

c ΔG ‡ = (corrected VCPR ΔG‡UB3LYP) – (corrected [3,3] ΔG‡B3LYP).

d Calculated ΔG ‡ – 1.2 kcal mol–1 (UM05-2X/6-31+G*).

e Calculated ΔG ‡ + 0.5 kcal mol–1 (M06-2X/6-31G*).

f ΔG ‡ = (corrected VCPR ΔG‡UM052X) – (corrected [3,3] ΔG‡M062X). All calculations were performed in gas phase at 298 K using Gaussian'09, units are in kcal mol–1. Blue values predict VCPR pathway, orange values predict a mixture of pathways and green values predict [3,3]-rearrangement.