However, the average ∆𝑈 𝑟𝑟 ‡ and ∆𝑈 𝑟𝑠 ‡ terms can be readily evaluated since they only involve the interactions with and within the reacting molecule and the difference is then taken between the transition and reactant states. It is also of interest here to further break down the contribution from the reacting molecule into its bonded (bonds, angles, torsions, improper dihedrals) and nonbonded (electrostatic and van der Waals) terms