All calculations were carried out on the MQCAS, which employs the TorsionDrive software to compute each torsion energy profile using a wavefront propagation procedure, described briefly here. Multiple initial geometries were generated for each molecule via fragmenter and provided as input at the start of the procedure. Each input structure was energy-minimized with the selected torsion angle constrained to values on a 15 • resolution grid, with QCArchive managing parallel job execution, and individual constrained optimizations handled by geomeTRIC/Psi4 as described above. At the conclusion of the constrained minimizations, the lowest-energy structure at each grid point was used to initiate new constrained minimizations at neighboring grid points. This cycle was repeated until the grid was fully populated with constrained minimization results and no new lowest-energy structures were found. In order to avoid pathologies such as bond-breaking that may occur when driving torsions into sterically hindered or high-energy regions, an upper energy limit was applied such that no constrained minimizations were started from structures with energies greater than 0.05 Hartrees (31.3 kcal/mol) above the minimum.