Our new article, “Performance of Semiempirical DFT Methods for the Supramolecular Assembly of Janus-Face Cyclohexanes,” is out in Physical Chemistry Chemical Physics. We benchmark GFN-xTB against high-level DFT/ab initio for conformational equilibria and supramolecular stacking, and show that DFT single-point corrections on GFN-optimized geometries reach near-DFT-D3 accuracy at much lower cost. This enables faster, reliable screening of weak interactions and assembly motifs.
The work was carried out with Michael Bühl and David O’Hagan. Bruno led the project during his research stay abroad and did an excellent job.
Check it at PCCP: https://pubs.rsc.org/en/Content/ArticleLanding/2025/CP/D5CP02879E
