Cs+ contac ion-pairing between hexaniobates and hexatantalates

Computational studies ascertained more persistent Cs+?[Ta6O19] ion pairs than Cs+?[Nb6O19] ion pairs, and bond energy decomposition analyses determined relativistic effects to be the differentiating factor between the two. These distinctions are likely responsible for many of the unexplained differences between aqueous Nb and Ta chemistry, while they are so similar in the solid state.

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Please use this identifier to cite or link to this collection: doi:10.19061/iochem-bd-1-31

This dataset derived results are published in:

Manuscript title: Cs+ contac ion-pairing between hexaniobates and hexatantalates

Journal: PCCP

DOI: 10.1039/C6CP08454K

PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpegfragsNbSerapian, StefanoADF; 2016Single pointDFT--
thumbnail.jpegNR-fragsTaSerapian, StefanoADF; 2016Single pointDFT--
thumbnail.jpegCs-Nb6_Serapian, StefanoADF; 2016Geometry optimizationDFTTZP-
thumbnail.jpegfragsTaSerapian, StefanoADF; 2016Single pointDFT--
thumbnail.jpegNR-fragsNb_Region1Serapian, StefanoADF; 2016Single pointDFTTZP-
thumbnail.jpegCs-Ta6_Serapian, StefanoADF; 2016Geometry optimizationDFTTZP-
thumbnail.jpegNR-fragsNbSerapian, StefanoADF; 2016Single pointDFT--
thumbnail.jpegFrags_Nb_region1Serapian, StefanoADF; 2016Single pointDFTTZP-
thumbnail.jpegNR-fragsNb_Region2Serapian, StefanoADF; 2016Single pointDFTTZP-
thumbnail.jpegFrags_Nb_region2Serapian, StefanoADF; 2016Single pointDFTTZP-
thumbnail.jpeg/Na8_Ta6 AO_contribution_analysisSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point Structure---
thumbnail.jpeg/Na8_Ta6 def2TZVP_(no_TD-DFT;_no_refreq)Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--3070.59983316; Eh
thumbnail.jpeg/Na8_Ta6 Optimization_(with_erroneous_frequency_calculation)Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBE1PBE--3070.00186719; Eh
thumbnail.jpeg/Na8_Ta6 def2TZVP_(no_TD-DFT;_no_refreq)_stabilitySerapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--650.671664034; Eh
thumbnail.jpeg/Na8_Ta6 DFT_stability_(not_on_refreq)Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--650.671664034; Eh
thumbnail.jpeg/Rb8_Ta6 DFT_stabilitySerapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--1965.24011524; Eh
thumbnail.jpeg/Rb8_Ta6 Optimization_and_Frequencies_part_3Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBE1PBE--1965.24011373; Eh
thumbnail.jpeg/Rb8_Ta6 RefreqSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBE1PBE--1965.24011524; Eh
thumbnail.jpeg/Rb8_Ta6 TD-DFT_stability_Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--1965.77311116; Eh
thumbnail.jpeg/Rb8_Ta6 TD-DFTSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE; TD-FC--1965.77311109; Eh
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