Figure shows a comparison of barriers computed by locating the TS to barriers estimated by scans. There is a good correlation between the two barriers for medium sized barriers, but the scan tends to overestimate high barriers and underestimate low barriers. The use of scans to estimate barriers is this likely to lead to false positives, which are subsequently eliminated by DFT calculations, but is unlikely to lead to false negatives (i.e. we are unlikely to miss any promising candidates by using estimated barriers).