Our approach involved three stages. The first was to attempt to replicate the computational results obtained in 2010 for the reaction shown in Scheme 1 (R=H) and then to explore if changes to the original methodology used could address the apparent issue manifesting as a reported mismatch between the originally measured KIE and their calculated values and attributed to deviation from transition state theory. Finally, if a robust model for calculating kinetic isotope effects could be identified, it would be used to predict the effects of using new substituents R (Scheme 1). All calculations were performed using Gaussian 16, 10 Revisions C.01 or C.02, along with the associated Gaussview program V 6.1.1 11 used for input data preparation and output visualisation. Rather than preparing supporting information (ESI) in the traditional format of a single paginated PDF file used for specifying the coordinates and energies in the original article, we here adopt the FAIR data and metadata protocol to allow facile replication and re-use of the data generated as part of this work. This allows e.g. individual calculations to be identified and cited using a persistent identifier (in the form of a DOI). The datasets associated with this identifier include the original input file complete with all keywords used, a checkpoint file including a full inter-operable wavefunction, a summary log file for easy inspection of the results and elevation of selected properties into globally registered metadata. These are all identified as components of a hierarchical repository data collection. To facilitate the management of this data and the automated preparation of its The starting point for attempting a replication involves two aspects; acquiring the original coordinates for the systems as reported in the supporting information for the article 9 and identifying the appropriate parametric configuration of the software package originally used. Supporting information for the computational results -then and indeed often now -took the form of lists of cartesian coordinates computed for the molecules of interest and various energies, including thermodynamically corrected values. Not included in this information -again still a common omission nowadays -were the keywords used to drive the calculations. Some parameters were described in the article text, such as the density functional method employed (B3LYP in this instance), the 6-31+G(d,p) basis set employed and the solvation algorithm invoked (IEFPCM), appearing in the general information at the head of the supporting information for the calculations. Other operational parameters such convergence thresholds for the self-consistent-field and the two-electron integral accuracies would have been set as internal defaults for the program used (Gaussian 03 or G03), although they could have provided as keywords. Fortunately, the design and evolution of the Gaussian program allows the user to define the original default values for those parameters where they have changed in subsequent program versions, currently Gaussian 16 (or G16). Thus the Constants=1998 keyword resets the fundamental constants to the values used in 2010, the keyword Integral=(FineGrid,Acc2E=10) sets the integral accuracy to the original value and the keyword scrf=(read,iefpcm,solvent=dichloromethane,G03Defaults) resets to the solvation model used in G03. One further inference was made by us about the originally used program keywords in regard to the method used to calculate the normal mode frequencies by computing a second derivative force constant (Hessian) matrix. No analytical second derivatives for this procedure were implemented in G03 and so we infer that the keyword freq(numer) must have been used to generate these values, using a finite difference algorithm.