Figure . a) Gibbs free energy profiles for H2 activation computed at the B3LYP-GD3BJ/def2TZV/SMD//B3LYP-GD3BJ/6-31(d,p) level of theory using toluene as solvent. Dotted lines mark pathways for which no transition state was computed. b) on the left: relevant distances and angles of the optimized structure of complex 2. On the right: two views of the Laplacian map with the positive area (ionic bond area; solid lines) and negative area (covalent bond area; dashed lines) from the QTAIM topological analysis of complex 2. Electron density was extracted from a single-point calculation at the B3LYP-GD3BJ/def2TZVP level of theory on the optimized geometry computed at B3LYP-GD3BJ/6-31(d,p) level of theory. Blue dots represent BCP and orange points RCP. c) On the left: relevant distances and angles of Transition state 1 (TS1). On the right: the Laplacian map with the positive area (ionic bond area; solid lines) and negative area (covalent bond area; dashed lines) from the QTAIM topological analysis of TS1. Electron density was extracted from a single-point calculation at the B3LYP-GD3BJ/def2TZVP level of theory on the optimized geometry computed at B3LYP-GD3BJ/6-31(d,p) level of theory. Blue dots represent BCP and orange points RCP.