“…For discussion in the paper, we chose the data obtained with the CAMB3LYP calculations. In the case of the RC of 2,2,4,4,6,8,8-heptamethylnonane, whose structure is somewhat similar to that of PIB, the use of this functional led to the value of Δ H pp ≈ 3.4 mT that was close to the experimental , ones (see Table S1 in the Supporting Information).…”