Fe(III) Keggin structures

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Please use this identifier to cite or link to this collection: doi:10.19061/iochem-bd-1-18

This dataset derived results are published in:

Manuscript title: Magneto-Structural Analysis of Iron(III) Keggin Polyoxometalates

Journal: J. Phys. Chem. A

DOI: 10.1021/acs.jpca.6b10763

PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpeg/Ge2Fe6W18 BS_1Bandeira, NunoADF; 2014Single pointDFTTZP; DZP-
thumbnail.jpeg/Ge2Fe6W18 BS_2Bandeira, NunoADF; 2014Single pointDFTTZP; DZP-
thumbnail.jpeg/Ge2Fe6W18 HS_S=15Bandeira, NunoADF; 2014Single pointDFTDZP; TZP-
thumbnail.jpeg/Fe13//Fe13 Fe13_oxo_CCl3CO2(-) Fe_tetrahedral_ZFSBandeira, NunoMolcas; v8.0.14-09-21Single pointRASSI--
thumbnail.jpeg/Fe13/Fe13_oxo_CCl3CO2(-) BS_5_S=25_2Bandeira, NunoADF; 2013; 01Single pointDFTDZP; TZP-
thumbnail.jpeg/Fe13/Fe13_oxo_CCl3CO2(-) BS_6_S=15_2Bandeira, NunoADF; 2013; 01Single pointDFTDZP; TZP-
thumbnail.jpeg/Fe13/Fe13_oxo_CCl3CO2(-) BS_7_S=5_2Bandeira, NunoADF; 2013; 01Single pointDFTDZP; TZP-
thumbnail.jpeg/Fe13/Fe13_oxo_CCl3CO2(-) Fe_octahedral_ZFSBandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; RASSI--
thumbnail.jpeg/Fe13/Fe13_oxo_CCl3CO2(-) BS_3_S=45_2Bandeira, NunoADF; 2013; 01Single pointDFTDZP; TZP-
thumbnail.jpeg/Fe13/Fe13_oxo_CCl3CO2(-) BS_4_S=35_2Bandeira, NunoADF; 2013; 01Single pointDFTDZP; TZP-
thumbnail.jpeg/Fe13/Fe13_oxo_CCl3CO2(-) BS_1_S=55_2Bandeira, NunoADF; 2013; 01Single pointDFTDZP; TZP-
thumbnail.jpeg/Fe13/Fe13_oxo_CCl3CO2(-) BS_2_S=55_2Bandeira, NunoADF; 2013; 01Single pointDFTDZP; TZP-
thumbnail.jpeg/Fe13/Fe13_oxo_CCl3CO2(-) HS_S=65_2Bandeira, NunoADF; 2013; 01Single pointDFTDZP; TZP-
thumbnail.jpeg/Fe13/Fe13_oxo_CF3CO2(-) Corresponding_orbitalsBandeira, NunoOrca; 3.0.3; RELEASESingle pointDFTSVP; SVP/J-
thumbnail.jpeg/Fe13/Fe13_oxo_CF3CO2(-) BS_7_S=5_2Bandeira, NunoADF; 2014Single pointDFTTZP; DZP-
thumbnail.jpeg/Fe13/Fe13_oxo_CF3CO2(-) HS_S=65_2Bandeira, NunoADF; 2014Single pointDFTTZP; DZP-
thumbnail.jpeg/Fe13/Fe13_oxo_CF3CO2(-) BS_1_S=55_2Bandeira, NunoADF; 2014Single pointDFTTZP; DZP-
thumbnail.jpeg/Fe13/Fe13_oxo_CF3CO2(-) BS_2_S=55_2Bandeira, NunoADF; 2013; 01Single pointDFTTZP; DZP-
thumbnail.jpeg/Fe13/Fe13_oxo_CF3CO2(-) BS_3_S=45_2Bandeira, NunoADF; 2014Single pointDFTTZP; DZP-
thumbnail.jpeg/Fe13/Fe13_oxo_CF3CO2(-) BS_4_S=35_2Bandeira, NunoADF; 2014Single pointDFTTZP; DZP-
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