Figure 5
Total-energy-framework diagrams for three glycine polymorphs. All diagrams use the same cylinder scale of 50 for energies (i.e. one third of that used in Figs. 2, 3 and 4) and energies with magnitude less than 15 kJ mol−1 have been omitted. CE-B3LYP energies were calculated for room-temperature structures determined by neutron diffraction in all cases (left to right: CSD refcodes GLYCIN19, GLYCIN16 and DOLBIR14). |