Single-electron Fluorine Bonding. I. The SEFB-15 and CSFB-14 Benchmark Datasets, Reference Binding Energies and Intermolecular Bond Distances: Assessment of M06-2X density functional

Govinda Prasad Khanal, Elangannan Arunan

Halogen bonding in which a covalently bound fluorine acts as halogen-bond donor (F-bonding) is rare, and its open-shell variant with radical electron donors remains unexplored. We…