After embedding, conformers are investigated using the systematic conformer generation algorithm implemented in AutoTST. This algorithm explores conformers by rotating dihedrals in 120 • increments, varying cis/trans isomerism of double bonds, and alternating R/S sterochemistry for chiral centers. Conformers are optimized in ASE using the dftb+ calculator with the halorg-0-1 parameter set. These conformers are re-optimized with DFT in Gaussian 16 using M06-2X-D3/jun-ccpvtz (the M06-2X functional with Grimme's D3 empirical dispersion 39 and the jun-cc-pvtz basis set ). Following all geometry optimizations, RMG's graph isomorphism algorithm is used to ensure that the optimized molecules match the corresponding input SMILES. If the optimized conformer is not isomorphic with the input molecular graph, the conformer is discarded from the set. If all of the optimized conformers were not isomorphic, that molecule was deemed unstable and removed from enum-halocarb4.