Strategic capture of the {Nb7} polyoxometalate
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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The original dataset source can be reviewed here
Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-1-125
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.
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
- OO_O
