Figure 5.

PES for all the hexopyranose monosaccharides, as summarized in table 3 and discussed in section 4.2.3. The different PES are aligned as discussed in section 2.1. The initial guess data was taken from reference ²⁵, including the “old” electrostatic parameters for a fair comparison. Nevertheless, the initial guess RMSE is significantly higher than in the reference (1.18 kcal/mol); this is to a small extent because of the different QM level of theory and to a bigger extent due to the fact that group fitting was used in the reference. Accordingly, it can clearly be seen in the picture that the initial guess poorly reproduces the energy difference between some groups of points.