1. The processed data derives from application of the Bigeleisen model to kinetic isotope eYects for deuterium substitution at a specified temperature and for specified atoms, using computer code specified again by a suitable DOI-based citation. It can be presented as numerical in a table. 2. The primary data derives from the final calculation checkpoint files, which as well as containing the wavefunction also contain the second derivative force constant matrix, allowing other isotopic substitutions to be made at any location in the molecule and which can be evaluated at any required temperature.