Density functional calculations of Fermi contact hyperfine coupling parameters

Fermi contact parameters are calculated with a range of one-particle basis sets and functionals. The parameters are determined at all nuclei in the following eleven radicals: C2H3, C2H2F, CH, NH+, NH, OH+, OH, FH, FF−, CN, NO2. Results show that using Beckeʹs new three-parameter exchange functional leads to improved agreement with experiment.