Assessment of the exchange-hole dipole moment dispersion correction for the energy ranking stage of the seventh crystal structure prediction blind test

Mayo, R.A.; Price, A.J.A.; Otero-de-la-Roza, A.; Johnson, E.R.

doi:10.1107/S2052520624002774

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

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Figure 2
COMPACK overlays of structure 145 of compound XXVIII and the reference experimental polymorph. Results are shown for the initial structure provided by the CCDC (top) and after full geometry optimization (bottom) with a convergence threshold of 0.005 eV Å⁻¹.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 80| Part 6| December 2024|

https://doi.org/10.1107/S2052520624002774

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