Gaussian output files for the aza-Michael addition reactants and transition states and LDA single-point energies for the dihydrogen activation data set are available from the Unversity of Bath Research Data Archive (10.15125/BATH-01240). (56) Code and other data are available from https://github.com/the-grayson-group/finding_barriers.

56. Lewis-Atwell, T.; Beechey, D.; Şimşek, Ö.; Grayson, M. Dataset for ″Reformulating Reactivity Design for Data-Efficient Machine Learning″, 2023. https://doi.org/10.15125/BATH-01240. University of Bath Research Data Archive, [Accessed August 2023].Google ScholarOpenURL UNIV OF BATH