We generated initial structures for each molecule using Rowan 12 and ran 10 ps of metadynamics using GFN2-xTB with a 1 fs timestep. (The mass of the hydrogen atoms was kept as 1 amu, and the default SHAKE constraints were disabled.) From each output trajectory, 50 dissimilar conformations were selected by agglomerative clustering on heavy-atom RMSD. The ground-state conformer was identified by running a conformational search in Rowan ("rapid" mode, which employs the ETKDG 15,16 algorithm) and optimizing the lowest-energy conformer at the B3LYP-D3BJ/def2-TZVP level of theory.