A Diverse and Chemically Relevant Solvation Model Benchmark Set with Flexible Molecules and Conformer Ensembles
Chem. Sci., 2025, Accepted Manuscript DOI: 10.1039/D5SC06406F, Edge Article
Lukas Wittmann, Christian Erik Selzer, Stefan Grimme We introduce FlexiSol - a flexible solvation benchmark set with molecule ensembles. FlexiSol is the first of its kind to combine structurally and functionally complex, highly flexible solutes with exhaustive...
