Box plots showing the median (dark line), middle 50% (colored boxes), and full range of the errors (whiskers) in the optimized lattice parameters of the five crystals relative to experiment.
Root-mean-square deviations (rmsd15) in the optimized non-hydrogen atom coordinates relative to experiment.
Overlays of the experimental (black), B3LYP-D*/TZP (blue), and HMBI MP2 (red) structures for (a) ice, (b) formamide, (c) acetamide, (d) benzene, and (e) imidazole. For clarity, only the experimental cell boundaries are drawn.
Optimized lattice parameters and unit-cell volumes.
Effect of relaxing the symmetry constraints on the HMBI MP2/aug-cc-pVDZ optimized lattice parameters.
Predicted and experimental lattice energies, in kJ/mol.
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