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Metal-cryptand-222-binding-free-energies Collection home page
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Please use this identifier to cite or link to this collection:
DOI: 10.19061/iochem-bd-6-703
This dataset derived results are published in:
Manuscript title: The free-ion leg controls the computed selectivity of the [2.2.2] cryptand for K⁺, Cu²⁺ and Ni²⁺
Journal: PCCP
View as:
- ROOT
- Cluster size series
- Cluster-continuum consistency test
- Conformational search benchmark
- Conformer re-ranking
- Global conformational searches
- Metal basis set
- Thermodynamic cycle
