Table . pEDA of transition state (TS) and final state (COC=BPN) of the reaction leading to 6-4 and 8-4. Final state Transition state Adsorption Energies in kJ mol -1 at PBE-D3/TZ2P. Fragments are neutral triplet states of COC and BPN. Fragments are neutral singlet states of COC and BPN. Percentage values: Relative contributions of dispersion and electronic effects to the interaction energy ΔEint. Percentage values: Relative contributions of the attractive interaction terms ΔEelstat and ΔEorb. Energies in brackets obtained with PAW/450 eV. Sum of partial charges δ over COC obtained with Hirshfeld-I. COC bond length of former triple bond in Å.