3 Results and Discussion A comparison between a 1-D scan in TorsionDrive and a conventional serial relaxed scan is shown in Figure . The dihedral angle to be scanned is indicated by the four highlighted atoms. Geometry optimizations were carried out in the TeraChem software package, in which energies and gradients were calculated with density functional theory (DFT). A restricted Kohn-Sham wavefunction and the B3LYP hybrid functional 37 with the corresponding D3(BJ) empirical dispersion correction 38-40 was used, and optimizations were carried out using the geomeTRIC software. In both cases, the calculation is initiated from a single structure with a dihedral angle of 0 • and scans were performed with a 15 • resolution. The serial relaxed scan is carried out in the +φ direction, and the result is clearly asymmetric as there are two regions in the plot around -90 • and +90 • where the energy rises gradually then sharply drops making a sawtooth pattern. This occurs because as the torsion angle deviates from planar, both atoms of the central bond start to adopt pyramidal geometries.