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. 2013 Jan 28;13(3):1206–1217. doi: 10.1021/cg301639r

Figure 9.

Figure 9

Lattice energy differences of the four methyl paraben polymorphs. Isolated molecule charge density = relaxed structures obtained using the CrystalOptimizer methodology; molecule in polarizable continuum = relaxed structures with average polarization from the PCM model; molecule polarized by polymorph = relaxed structures with the addition of the induction energy; periodic ab initio = density functional theory relaxations with dispersion correction. PBE0 or MP2: PBE0/6-31G(d,p) or MP2/6-31 (d,p) level of theory used for calculating molecular geometry and charge density; FIT or W01: FIT or Williams01 repulsion-dispersion potential parameters; G06 or TS: Grimme or Tkatchenko and Scheffler dispersion corrections. Tie lines have been added to show the changes in relative ordering.