Reliable prediction of association (free) energies of supramolecular complexes with heavy main group elements – the HS13L benchmark set
Johannes Gorges, Stefan Grimme, Andreas Hansen
Abstract
We introduce a set of 13 supramolecular complexes featuring diverse non-covalent interactions with heavy main group elements (Zn, As, Se, Te, Br, I), high charges (−2 up to +4), and large systems with up to 266 atoms (HS13L).
Topics & Concepts
Supramolecular chemistryCoupled clusterSolvationBasis setChemistryBenchmark (surveying)Density functional theoryStatistical physicsComputational chemistryComputer sciencePhysicsMoleculeCrystallographyCrystal structureGeodesyGeographyOrganic chemistryMachine Learning in Materials ScienceCrystallography and molecular interactionsAdvanced Chemical Physics Studies