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Author

Orlando Crescenzi

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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. · 0 citations

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