IUCrJ· 2017Q1
<i>CrystalExplorer</i>model energies and energy frameworks: extension to metal coordination compounds, organic salts, solvates and open-shell systems
- 1,371citations
- Q1SCImago
- 2017year
Short summary
CrystalExplorer's CE-B3LYP and CE-HF model energies, previously for molecular crystals, now accurately predict intermolecular interactions in metal coordination compounds, organic salts, solvates, and open-shell systems with a mean absolute deviation of 2.4 kJ/mol from DFT results.
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Key points
- CrystalExplorer model energies (CE-B3LYP, CE-HF) are now validated for metal coordination compounds, organic salts, solvates, and open-shell systems.
- Calibration against 1794 molecule/ion pairs from 171 crystal structures shows a mean absolute deviation of 2.4 kJ/mol from DFT values.
- New scale factors and polarizabilities for monatomic ions improve accuracy.
- Energy frameworks are enhanced to include destabilizing interactions relevant for polar molecules and organic salts.
AI-generated from the title and abstract; the full text is not read.
Abstract
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-B3LYP model energies from DFT values is a modest 2.4 kJ mol −1 for pairwise energies that span a range of 3.75 MJ mol −1 . The new sets of scale factors determined by fitting to counterpoise-corrected DFT calculations result in minimal changes from previous energy values. Coupled with the use of separate polarizabilities for interactions involving monatomic ions, these model energies can now be applied with confidence to a vast number of molecular crystals. Energy frameworks have been enhanced to represent the destabilizing interactions that are important for molecules with large dipole moments and organic salts. Applications to a variety of molecular crystals are presented in detail to highlight the utility and promise of these tools.
The authors' abstract, as published at the source. IUCrJ, 2017 · DOI ↗
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Field: Physical and Theoretical Chemistry
Physical and Theoretical ChemistryChemistry