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

Infrared and Raman Spectra of MoxOy species

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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

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Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 23
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg27-Mar-2017linker_pent_ramanMelgar, DoloresADF; 2010; 01Single pointDFTTZP-509.10308446; eV
thumbnail.jpeg27-Mar-2017linker_pentagon_IRMelgar, DoloresADF; 2012; 01FrequenciesDFTTZP-
thumbnail.jpeg27-Mar-2017linker_pent_IRMelgar, DoloresADF; 2012; 01Single pointDFT--
thumbnail.jpeg27-Mar-2017pore_ramanMelgar, DoloresADF; 2010; 01Single pointDFTTZP-834.92868791; eV
thumbnail.jpeg27-Mar-2017Pentagon_optMelgar, DoloresADF; 2010; 01Geometry optimizationDFTTZP-242.53610607; eV
thumbnail.jpeg27-Mar-2017Linker_pent_optMelgar, DoloresADF; 2012; 01Geometry optimizationDFTTZP-
thumbnail.jpeg27-Mar-2017pore_optimizationMelgar, DoloresADF; 2010; 01Geometry optimizationDFTTZP-860.55692039; eV
thumbnail.jpeg27-Mar-2017carbonate_ramanMelgar, DoloresADF; 2012; 01Single pointDFTTZP-
thumbnail.jpeg27-Mar-2017Mo7O24_ramanMelgar, DoloresADF; 2012; 01Single pointDFTTZP-
thumbnail.jpeg27-Mar-2017pentagon_IRMelgar, DoloresADF; 2010; 01FrequenciesDFTTZP-
thumbnail.jpeg27-Mar-2017pore_IRMelgar, DoloresADF; 2010; 01FrequenciesDFTTZP-
thumbnail.jpeg27-Mar-2017Mo7O24_optMelgar, DoloresADF; 2010; 01Geometry optimizationDFTTZP-276.35762982; eV
thumbnail.jpeg27-Mar-2017Linker_frecMelgar, DoloresADF; 2012; 01FrequenciesDFTTZP-
thumbnail.jpeg27-Mar-2017formate_ramanMelgar, DoloresADF; 2012; 01Single pointDFTTZP-
thumbnail.jpeg27-Mar-2017sulfate_RamanMelgar, DoloresADF; 2012; 01Single pointDFTTZP-
thumbnail.jpeg27-Mar-2017Mo7O24_red_ramanMelgar, DoloresGaussian; 09; EM64L-G09RevA.02Single point StructureRBP86--2281.38519234; Eh
thumbnail.jpeg27-Mar-2017Mo7O24_red_optMelgar, DoloresGaussian; 09; EM64L-G09RevA.02Geometry optimization StructureRBP86--2281.38519234; Eh
thumbnail.jpeg27-Mar-2017Linker_pent_ramanMelgar, DoloresADF; 2012; 01Single pointDFTTZP-
thumbnail.jpeg27-Mar-2017linker_pentagon_optMelgar, DoloresADF; 2012; 01Geometry optimizationDFTTZP-
thumbnail.jpeg27-Mar-2017linker_ramanMelgar, DoloresADF; 2010; 01FrequenciesDFTTZP-
Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 23
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