The shape of the frozen energy profiles for the lateral directions (ŷ and ẑ) is also indicative of the fit of E Pauli . From the x profiles, distances at the E int minimum are much too close when excluding E pol and E ct energies, such that E frz repulsion in the orthogonal directions (which are w.r.t. the equilibrium geometries) is mostly driven by Pauli repulsion. As such, the shape of these profiles (blue lines in Figure ) tend to mirror the shape of the E int profiles (green lines) as H-bond atoms are instead moving away from each other towards lower E frz .