Aug 2026
Density Functional Analysis of Noncovalent 2- and 3-Body Interactions in Trimolecular Clusters
The performance of several density functionals for the description of 3-body interactions was evaluated on three benchmark data sets: 3B-69, S22(3), and 3BHET. Only a few DFT methods achieve consistent accuracy, notably B97-based functionals (ωB97X-V, ωB97X-D, and B97M-V) and double hybrids such as PBE-QIDH-D3(BJ) an...
Davide Massafra, Hanwei Li, É. Brémond et al.
· Journal of Physical Chemistr... · 0 citations