We will now give the computational details of our atomization energies at 0 K and BDE calculations. We used various computational methods to compare BEBOP's performance for energetics across the G2/97 test set. In the Results and Discussion sections, we will use the following abbreviations to compare the performance of BEBOP to other computational methods: root-mean-squared error (RMSE), mean absolute deviation (MAD), and maximum unsigned deviation (MAX).