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Figure 6
Comparison of calculated lattice energies with measured sublimation enthalpies for 59 molecular crystals from the parameterization set, using: (a) the original W99 force field and B3LYP/6-31G** electrostatics; (b) revised W99 and B3LYP/6-31G** electrostatics; (c) revised W99 and B3LYP/6-311G** electrostatics; (d) revised W99 with B3LYP/6-31G** (PCM, [\varepsilon = 3.0]) electrostatics and (e) revised W99 with B3LYP/6-311G** (PCM, [\varepsilon = 3.0]) electrostatics. Mean absolute errors (MAE) and mean signed errors (MSE) are shown for each force field.

ISSN: 2052-5206
Volume 72| Part 4| August 2016| Pages 477-487
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