Finally, with ORCA version 5.0.2, single-point DFT calculations (with r2scan-3c functional, mTZVPP basis, C-PCM model of water, and default grid 2) were carried out on all CREST conformers from the BACE dataset to provide high-accuracy energies. Additionally, Hessian calculations were performed using xTB to obtain vibrational frequencies, providing valuable thermodynamic information.