The system for E hop > E rot gave E A = 268 ± 44 meV, which is the same as E hop = 259 meV within the error of the calculation. The reverse case, E hop < E rot , resulted in a much lower E A of 147 ± 33 meV, thus showing that having a low E hop is critical to PT. We also carried out LMC calculations for the values of hopping and rotational barriers estimated for graphanol, E rot = 293 and E hop = 13 meV, from which we estimated E A = 145 ± 14 meV. This value is larger than the E A estimated for graphanol from our DP simulations, but given the approximate nature of the LMC model, the agreement is reasonable. This indicates that our LMC approach is able to capture the essential physics of PT on graphanol.