A smaller orbital size in the case of H 2 suggests that the electrons on orbitals are more localized and closer to the nucleus. For the molecular ion, two α 0 values are given since the sizes of the 1s orbitals are not the same as they are occupied by either one or two electrons. The hopping parameters for these two systems indicate that electron mobility is significantly higher for H 2 (about four times higher). Additionally, Coulomb's repulsion magnitude is larger in the case of H 2 . Both interatomic and intraatomic repulsion values are approximately twice as high as the former. Similarly, the correlated hopping and exchange integrals are stronger in the neutral molecule.