Effects from Basis Sets and Levels of Calculations on the Nature of Interactions Predicted by QTAIM Dual Functional Analysis with QTAIM Functions

Investigations concerning the nature of interactions must be considered an issue of primary importance in the chemical sciences. The dynamic and static natures of interactions were recently proposed based on the quantum theory of atoms in molecules dual functional analysis (QTAIM‐DFA). The nature of interactions is widely investigated under various conditions, which often results in the predictions of (very) different natures. The predicted...