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 7
Changes in polymorph ranking with B86bPBE-XDM/light upon inclusion of thermal free-energy energy corrections: (a) XXXI and (b) XXXII. The GGA results correspond to relative electronic energies, while GGA+Fvib corresponds to relative free energies for a temperature of 298 K.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 80| Part 6| December 2024|

https://doi.org/10.1107/S2052520624002774

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