Strategic capture of the {Nb7} polyoxometalate Collection home page

Find a collection of 27 DFT optimized geometries.
1) A set of 9 isomers of the {Nb14} disordered with -yl oxo and/or peroxo groups.
2) A set of 14 isomers of the {Nb23}2 disordered with {Nb} and/or {U} atoms.
3) The 4 structures left correspond to the isodesmic pair molecules.

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Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-1-125

This dataset derived results are published in:

Manuscript title: Strategic capture of the {Nb7} polyoxometalate

Journal: Chem. Eur. J.

DOI: 10.1002/chem.201902770

View as
    • ROOT
      • OO_O
        • 0_oxyls
        • 1_oxyls
          • 1iso
          • 2iso
        • 2_oxyls
          • 1iso
          • 2iso
          • 3iso
        • 3_oxyls
          • 1iso
          • 2iso
        • 4_oxyls
        • isodesmic_pair
          • nbo
          • nbo2
      • U_Nb
        • 0_U
        • 1_U
        • 2_U
          • 1iso
          • 2iso
          • 3iso
        • 3_U
          • 1iso
          • 2iso
          • 3iso
          • 4iso
        • 4_U
          • 1iso
          • 2iso
          • 3iso
        • 5_U
        • 6_U
        • isodesmic_pair
          • NbOOH
          • UO2
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