Table 1. Measured and Calculated H-Shifts Rate Constants (Abstracted H Is Highlighted in Red).

^aFor calculation details, see the individual references. All calculated rates in this table involve multiconformer transition state theory, with density functional theory geometries, coupled-cluster single-point energies, and tunneling corrections. The difference in the rate constants in the calculations on the isoprene + OH system originates in the density functional part of the calculation as the coupled cluster energy corrections were run on the butene backbone (i.e., without the methyl group present, in which case the 1OH and 4OH reactions are identical).