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

The application domain of accurate and efficient CE-B3LYP and CE-HF model energies for intermolecular interactions in molecular crystals is extended by calibration against density functional results for 1794 molecule/ion pairs extracted from 171 crystal structures. The mean absolute deviation of CE-...

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Detalles Bibliográficos
Autores principales: Mackenzie, Campbell F., Spackman, Peter R., Jayatilaka, Dylan, Spackman, Mark A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2017
Materias:
Research Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5600021/
https://www.ncbi.nlm.nih.gov/pubmed/28932404
http://dx.doi.org/10.1107/S205225251700848X

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5600021/
https://www.ncbi.nlm.nih.gov/pubmed/28932404
http://dx.doi.org/10.1107/S205225251700848X

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