Largest QM study on chalcogen interactions

Congratulations to Nisha for publishing the most comprehensive QM study of chalcogen interactions. Her new CHAL336 benchmark set covers a wide range of different interactions involving chalcogen that interacts noncovalently with Lewis bases through its σ or π hole.  Wavefunction theory at the complete basis set limit (which has been rarely done for chalcogen interactions in previous papers), dispersion-corrected DFT and density-corrected DFT are investigated. The paper provides insight to DFT users that work on chalcogen interactions but also to DFT developers that aim to find new density functionals that are less prone to produce density-driven errors. The article has been published in the Journal of Chemical Theory and Computation and can be accessed here. It is a result of collaborative work with our experimental colleagues from the White group (Prof. Jonathan White and Thomas Fellowes) who advised on how to best make our examples representative for currently conducted experimental work in this area, which further increases the relevance of our studies for experimentalists that like to support their work with computational data.