Analysis of the interaction between Keplerate nanocapsules and their anionic ligands

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Please use this identifier to cite or link to this collection: doi:10.19061/iochem-bd-1-33

This dataset derived results are published in:

Manuscript title: Anions coordinating anions: Analysis of the interaction between anionic Keplerate nanocapsules and their anionic ligands

Journal: PCCP

DOI: 10.1039/C6CP08511C

PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpegnegativemodel_FMelgar, DoloresADF; 2012; 01Single pointDFT--
thumbnail.jpegpositivemodel_H2PO2Melgar, DoloresADF; 2012; 01Single pointDFT--
thumbnail.jpegpositivemodel_SO4Melgar, DoloresADF; 2012; 01Single pointDFT--
thumbnail.jpegnegativemodel_EMelgar, DoloresADF; 2012; 01Single pointDFT--
thumbnail.jpegnegativemodel_H2PO2Melgar, DoloresADF; 2012; 01Single pointDFT--
thumbnail.jpegpositivemodel_SO3Melgar, DoloresADF; 2012; 01Single pointDFT--
thumbnail.jpegnegativemodel_DMelgar, DoloresADF; 2012; 01Single pointDFT--
thumbnail.jpegpositivemodel_HSO4Melgar, DoloresADF; 2012; 01Single pointDFT--
thumbnail.jpegfullcapsule_HCO3Melgar, DoloresADF; 2012; 01Single pointDFT--
thumbnail.jpegnegativemodel_CO3Melgar, DoloresADF; 2012; 01Single pointDFT--
thumbnail.jpegpositivemodel_HCOOMelgar, DoloresADF; 2012; 01Single pointDFT--
thumbnail.jpegnegativemodel_CH3COOMelgar, DoloresADF; 2012; 01Single pointDFT--
thumbnail.jpegnegativemodel_CMelgar, DoloresADF; 2012; 01Single pointDFT--
thumbnail.jpegnegativemodel_BMelgar, DoloresADF; 2012; 01Single pointDFT--
thumbnail.jpegnegativemodel_AMelgar, DoloresADF; 2012; 01Single pointDFT--
thumbnail.jpegpositivemodel_HCO3Melgar, DoloresADF; 2012; 01Single pointDFT--
thumbnail.jpegpositivemodel_FMelgar, DoloresADF; 2012; 01Single pointDFT--
thumbnail.jpegpositivemodel_EMelgar, DoloresADF; 2012; 01Single pointDFT--
thumbnail.jpegpositivemodel_DMelgar, DoloresADF; 2012; 01Single pointDFT--
thumbnail.jpegnegativemodel_SO4Melgar, DoloresADF; 2012; 01Single pointDFT--
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