All the calculations used to validate our model are obtained from ROCCSD(T) and CCSD(T) calculations (for singlets and non-singlet states respectively) use the basis-set cc-pVTZ. Moreover, we also compare the results in the validation dataset against the predicted values from the already established force field models: General AMBER Force Field Table . Bond lengths and angles used for all the small molecules studied in this manuscript. This list of molecules includes all the molecules in the calibration and validation datasets.