Approximate transferability in alkanes revisited

A statistical analysis of the atoms in molecules (AIM) atomic and bond critical point (BCP) properties of n-alkanes computed at the B3LYP/6-31G** level indicates that: (i) the energy of carbon atoms in n-alkanes displays a significant dependence on the molecular size (in contrast with the corresponding HF results); (ii) diagrams of the atomic Shannon entropy in the position space vs. electron population can be employed as a useful tool to establish nearly transferable groups; (iii) the carbon atoms in n-alkanes can be classified into a different number of nearly transferable groups depending upon the property considered.