An optimized intermolecular force field for hydrogen-bonded organic molecular crystals using atomic multipole electrostatics

Pyzer-Knapp, E.O.; Thompson, H.P.G.; Day, G.M.

doi:10.1107/S2052520616007708

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

IUCr IT WDC

home archive editors for authors for readers submit subscribe open access

view article

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.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 72| Part 4| August 2016| Pages 477-487

doi:10.1107/S2052520616007708

Open

access

Follow Acta Cryst. B

Search IUCr Journals		doi		Advanced search
Author		volume	page