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- W2562476807 abstract "Accurate energy ranking is a key facet to the problem of first-principles crystal-structure prediction (CSP) of molecular crystals. This work presents a systematic assessment of B86bPBE-XDM, a semilocal density functional combined with the exchange-hole dipole moment (XDM) dispersion model, for energy ranking using 14 compounds from the first five CSP blind tests. Specifically, the set of crystals studied comprises 11 rigid, planar compounds and 3 co-crystals. The experimental structure was correctly identified as the lowest in lattice energy for 12 of the 14 total crystals. One of the exceptions is 4-hydroxythiophene-2-carbonitrile, for which the experimental structure was correctly identified once a quasi-harmonic estimate of the vibrational free-energy contribution was included, evidencing the occasional importance of thermal corrections for accurate energy ranking. The other exception is an organic salt, where charge-transfer error (also called delocalization error) is expected to cause the base density functional to be unreliable. Provided the choice of base density functional is appropriate and an estimate of temperature effects is used, XDM-corrected density-functional theory is highly reliable for the energetic ranking of competing crystal structures." @default.
- W2562476807 created "2017-01-06" @default.
- W2562476807 creator A5032015888 @default.
- W2562476807 creator A5044394944 @default.
- W2562476807 creator A5057923625 @default.
- W2562476807 date "2017-01-03" @default.
- W2562476807 modified "2023-09-27" @default.
- W2562476807 title "Exchange-Hole Dipole Dispersion Model for Accurate Energy Ranking in Molecular Crystal Structure Prediction" @default.
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- W2562476807 doi "https://doi.org/10.1021/acs.jctc.6b00679" @default.
- W2562476807 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/27977188" @default.
- W2562476807 hasPublicationYear "2017" @default.
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