Local and non-local chemical potential and hardness: a grand canonical ensemble approach

The electronic structure calculations required to evaluate the reactivity indexes analyzed in this work were done with the PBE0 exchange-correlation energy functional. The geometry optimization was done in all cases in a modified version of the NWChem program, while the Hirshfeld population analysis was done in a modified version of the demon2k program. For the electrophilic addition of hydrogen halides (HX) to several substituted ethenes and the hydration reaction of aldehydes and ketones, the 6-311G** basis set was used, while for the bond enthalpies of chemical reactions where there is a homolytic bond break and the trans influence in which the lability of the leaving ligand is modified by the ligand opposite to it, the Def2-TZVP was used.