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-...

Celý popis

Uložené v:

Podrobná bibliografia
Vydané v:	IUCrJ Ročník 4; číslo 5; s. 575 - 587
Hlavní autori:	Mackenzie, Campbell F., Spackman, Peter R., Jayatilaka, Dylan, Spackman, Mark A.
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	England International Union of Crystallography 01.09.2017
Predmet:	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
On-line prístup:	Získať plný text
Tagy:	Pridať tag Žiadne tagy, Buďte prvý, kto otaguje tento záznam!

Buďte prvý, kto okomentuje tento záznam!