materialscloud:2023.5
Published January 9, 2023 | Version v1
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Lattice energies and relaxed geometries for 2'707 organic molecular crystals and their 3'242 molecular components.

Creators

  • 1. Laboratory of Computational Science and Modeling (COSMO), École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland
  • 2. University of Wisconsin - Madison, Madison, Wisconsin, USA
  • 3. TCM Group, Trinity College, Cambridge University, Cambridge, UK

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Description

This data record contains the xyz-style files for 2'707 organic molecular crystals and their 3'202 molecular components. The crystals were initially taken directly from the Cambridge Structure Database, and the relaxations were computed and reported by [1]. This record contains an augmentation of a subset of this data, where we have identified the molecular constituents of each crystal, performed geometric relaxations using the same computational parameters, and identified the constituent functional groups. A full detail of methodology and provenance is included in the ESI of [2]. Each crystal and molecule has been relaxed using Quantum Espresso with the following parameters: the PBE exchange-correlation functional, the D2 dispersion correction, ultrasoft pseudopotentials with GIPAW reconstruction, and an equivalent plane-wave energy cutoff of 60 Ryd. We converged the energies within 1E-4 Ryd and forces below 1E-3 Ryd/Bohr, respectively, using MT-decoupling for the molecules to ensure no self-interaction. Furthermore, we compute the binding energy based on the lowest energy conformed represented in the dataset, ensuring comparability between crystals and co-crystals of similar stoichiometries without needing to obtain the global minimum conformation of each molecule.

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References

Journal reference (Paper for which the data was computed and in which the data is discussed.)
R. K. Cersonsky, M. Pakhnova, E. A. Engel, and M. Ceriotti, Chemical Science, 2023., doi: 10.1039/D2SC06198H

Journal reference (Paper for which the data was computed and in which the data is discussed.)
R. K. Cersonsky, M. Pakhnova, E. A. Engel, and M. Ceriotti, Chemical Science, 2023.

Journal reference (Paper from which the original data was sourced.)
M. Cordova, E, A. Engel, A. Stefaniuk, F. Paruzzo, A. Hofstetter, M. Ceriotti, and L. Emsley. The Journal of Physical Chemistry C 126 (39), 16710-16720 (2022)., doi: 10.1021/acs.jpcc.2c03854

Journal reference (Paper from which the original data was sourced.)
M. Cordova, E, A. Engel, A. Stefaniuk, F. Paruzzo, A. Hofstetter, M. Ceriotti, and L. Emsley. The Journal of Physical Chemistry C 126 (39), 16710-16720 (2022).