Table 3.

Water’s optimized geometrical data from each starting point (SP1, SP2 and SP3) using the five models with parameter Set 1 throughout. Optimized values are reported as relative to the QM, i.e. bond distances and angles are plotted as “relative data” bars where red indicates a lower value, blue a higher value. The magnitude of each bar is marked by its length, normalized using all resulting bond distances across all three SPs. The largest bar (red, SP3, 100 model) is set to one unit of length. The angles are treated similarly, with the unit length bar being “blue, SP1, 100 model”.