The reference method, !B97X, 28 was performed using Orca 4.0.1 while the force field calculations, MMFF94 and GAFF, were performed using Open Babel version 3.0. Machine learning methods and representations included the pre-trained models ANI-1x, ANI-2x, 5 BAND-NN, 22 as well as FCHL, Bag of Bonds (BOB), and Extended Connectivity Fingerprints (ECFP). Scikit-learn was used for kernel ridge regression (KRR) and bayesian ridge regression (BRR) for BOB and random forest regression (RFR) with BOB and ECFP representations while FCHL used the custom KRR in QML.