LAUSR

Abstract We developed the local potential energy, LPE, model based on the electrostatic force (the unique fundamental force for chemical bonds) whose equation uses QTAIM topological data. The effectiveness of the LPE was evaluated with other well-known methods (supramolecular binding enthapy, SAPT-DFT, LMOEDA and IQA) by analyzing the hydrogen bond energy for a set of organic and inorganic molecules. The LPE has the second highest linearity with the supramolecular binding enthalpy (R2 = 0.9808) and the highest precision (RMSD = 1.60 kcal mol−1). In addition, LPE has the advantage to give individual binding energy values when the complex has more than one hydrogen bond.