Raman spectra of species observed during the formation of [Mo 132] Keplerates

Infrared and Raman Spectra of MoxOy species

CC-BY-4.0

Please use this identifier to cite or link to this collection: doi:10.19061/iochem-bd-1-32

This dataset derived results are published in:

Manuscript title: Direct Observation of the Formation Pathway of [Mo 132] Keplerates

Journal: Inorg. Chem.

DOI: 10.1021/acs.inorgchem.5b02570

PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpeglinker_pent_ramanMelgar, DoloresADF; 2010; 01Single pointDFTTZP-509.10308446; eV
thumbnail.jpeglinker_pentagon_IRMelgar, DoloresADF; 2012; 01FrequenciesDFTTZP-
thumbnail.jpeglinker_pent_IRMelgar, DoloresADF; 2012; 01Single pointDFT--
thumbnail.jpegpore_ramanMelgar, DoloresADF; 2010; 01Single pointDFTTZP-834.92868791; eV
thumbnail.jpegPentagon_optMelgar, DoloresADF; 2010; 01Geometry optimizationDFTTZP-242.53610607; eV
thumbnail.jpegLinker_pent_optMelgar, DoloresADF; 2012; 01Geometry optimizationDFTTZP-
thumbnail.jpegpore_optimizationMelgar, DoloresADF; 2010; 01Geometry optimizationDFTTZP-860.55692039; eV
thumbnail.jpegcarbonate_ramanMelgar, DoloresADF; 2012; 01Single pointDFTTZP-
thumbnail.jpegMo7O24_ramanMelgar, DoloresADF; 2012; 01Single pointDFTTZP-
thumbnail.jpegpentagon_IRMelgar, DoloresADF; 2010; 01FrequenciesDFTTZP-
thumbnail.jpegpore_IRMelgar, DoloresADF; 2010; 01FrequenciesDFTTZP-
thumbnail.jpegMo7O24_optMelgar, DoloresADF; 2010; 01Geometry optimizationDFTTZP-276.35762982; eV
thumbnail.jpegLinker_frecMelgar, DoloresADF; 2012; 01FrequenciesDFTTZP-
thumbnail.jpegformate_ramanMelgar, DoloresADF; 2012; 01Single pointDFTTZP-
thumbnail.jpegsulfate_RamanMelgar, DoloresADF; 2012; 01Single pointDFTTZP-
thumbnail.jpegMo7O24_red_ramanMelgar, DoloresGaussian; 09; EM64L-G09RevA.02Single point StructureRBP86--2281.38519234; Eh
thumbnail.jpegMo7O24_red_optMelgar, DoloresGaussian; 09; EM64L-G09RevA.02Geometry optimization StructureRBP86--2281.38519234; Eh
thumbnail.jpegLinker_pent_ramanMelgar, DoloresADF; 2012; 01Single pointDFTTZP-
thumbnail.jpeglinker_pentagon_optMelgar, DoloresADF; 2012; 01Geometry optimizationDFTTZP-
thumbnail.jpeglinker_ramanMelgar, DoloresADF; 2010; 01FrequenciesDFTTZP-
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