Table 1. Relative Lattice Energies (ΔElatt/kJ mol–1) for Gallic Acid Anhydrate and Monohydrate Polymorphs Based on Periodic DFT-D ab Initio Calculations (Supporting Information).
anhydrates | AH-I | AH-II° | AH-III | ||
ΔElatt | +1.9 | 0 | +3.2 | ||
monohydrates | MH-I° | MH-II | MH-III | MH-IV | MH-V |
ΔElatt | +1.5 | +5.1 | +1.0 | 0 | +11.6 |