In the context of conformational structures, using the lowest energy structures was assumed to be crucial to obtain the best computational results as it has been reported by Ho et al. Nevertheless, we found a couple of cases where using higher energy structures yielded better agreement between the calculated and experimental values. One example is shown in Figure , where using the higher energy structures (left) resulted in a lower deviation from the experimental logP than using the lower energy structures (right). These results suggest the possibility of improving the correlations by using a Boltzmann population distribution weighted approach to calculate logP values.