Table 6.

Geometrical data for the single-energy optimized runs, using Set 1 associated to the T500 model. Optimized values are reported as relative to the QM, i.e. the value of [Resulting Feature – QM], and plotted as a relative data bar. 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, $V_{\mathrm{x}}^{\text{AA}\text{'}}$, O1-H2) is set to one unit of length. The angles are treated similarly, with the unit length bar being “blue, $V_{\mathrm{cl}}^{\text{AA}\text{'}}$”.