CrystalExplorer model energies and energy frameworks: extension to metal coordination compounds, organic salts, solvates and open-shell systems

By C. Mackenzie, Peter R. Spackman, Dylan Jayatilaka, Mark A. Spackman. IUCrJ, 2017

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The accurate and efficient CE-B3LYP and CE-HF model energies for intermolecular interactions in molecular crystals are extended to a broad range of crystals by calibration against density functional results for molecule/ion pairs extracted from 171 crystal structures. The mean absolute deviation of CE-B3LYP model energies from DFT values is a modest 2.4 kJ mol−1 for pairwise energies that span a range of 3.75 MJ mol−1.

Subfields: Materials Chemistry, Organic Chemistry, Physical and Theoretical Chemistry

View Paper: https://www.semanticscholar.org/paper/835f70ae3a68618be2df7b565567c11cc56ca91f