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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Physical and Theoretical ChemistryChemistry