storage and ∆G •, ‡ T BR are approximated as the differences in electronic energy (∆E storage and ∆E ‡ T BR ) computed using GFN2-xTB. For each NBD structure the QC structure is automatically generated using RDKit. 5 + 5n rot random conformations (where n rot is the number of rotatable bonds in the molecule) are then generated for each structure using RD-Kit and optimized with GFN2-xTB. Optimizations that result in discrepancies between the input and output connectivity are discarded. The lowest energy conformers of NBD and QC are used to compute ∆E storage .