We have have developed a simple statistical model for predicting equilibrium interaction energies of halogen bonds. Remarkably, the model requires only one fitted parameter per molecule, yet outperforms some of the best DFT functionals.
We have recently published correlation consistent basis sets for the heavy group 1 (K–Fr) and 2 (Ca–Ra) elements. Sets for both valence and outer-core correlation are presented.
A variety of high-level calculations show that a number of halogen-bond donors form exceptionally strong halogen-bonds with phosphine. The large monomer geometry change on complex formation needs to be corrected for.
This collaboration used a combination of velocity-map imaging and MRCI-F12 calculations to investigate the near-UV photodissociation of diiodomethane, which is found in the marine boundary layer.