Heavy-Element Reactions Database (HERDB): Relativistic ab Initio Geometries and Energies for Actinide Compounds

Actinide chemistry appears to be a challenge for both experimentalists and theoreticians. Radioactivity and computational obstacles lead to a lack of heterogeneous data describing actinide compounds. Here we present a description of the first database devoted to ab initio actinide calculations. The database contains information about the structures and electronic properties of 87 actinide and 17 other compounds in the gas phase and is ready-to-use for benchmarking computational and experimental results or building new semiempirical models.