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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Veröffentlicht in:	IUCrJ Jg. 4; H. 5; S. 575 - 587
Hauptverfasser:	Mackenzie, Campbell F., Spackman, Peter R., Jayatilaka, Dylan, Spackman, Mark A.
Format:	Journal Article
Sprache:	Englisch
Veröffentlicht:	England International Union of Crystallography 01.09.2017
Schlagworte:	Coordination compounds Crystal structure CrystalExplorer Crystals Dipole moments Energy consumption energy frameworks Hafnium intermolecular interactions Ion pairs model energies open-shell systems Organic salts Properties Research Papers Testing energy frameworks intermolecular interactions CrystalExplorer coordination compounds model energies open-shell systems
ISSN:	2052-2525, 2052-2525
Online-Zugang:	Volltext
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