Acetol to pyruvaldehyde on Ag, AgOx Ag, and Ag2O

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Please use this identifier to cite or link to this collection: doi:10.19061/iochem-bd-1-8

This dataset derived results are published in:

Manuscript title: Glycerol oxidehydration to pyruvaldehyde over silver-based catalysts for improved lactic acid production

Journal: Green Chem.

DOI: 10.1039/C6GC00894A

PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpegAg-ac+H-vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimization---225.08626882; eV
thumbnail.jpegAgOx_Ag-ac+H-vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexFrequencies---248.25962268; eV
thumbnail.jpegAgOx_Ag-ts1-vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimization---248.07448792; eV
thumbnail.jpegAgOx_Ag-acetol-vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimization---248.44739862; eV
thumbnail.jpegAg2O-H2O-vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimization---349.58992242; eV
thumbnail.jpegAgOx_Ag-clean-vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimization---185.05502566; eV
thumbnail.jpegAg2O-vacancy-vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimization---335.03055947; eV
thumbnail.jpegAgOx_Ag(111)-ts3-vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimization---193.89510415; eV
thumbnail.jpegAgOx_Ag(111)-2H-vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexFrequencies---194.77313910; eV
thumbnail.jpegAgOx_Ag(111)-pa+2H-vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexFrequencies---249.54110745; eV
thumbnail.jpegAgOx_Ag-ts2-vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimization---247.44746095; eV
thumbnail.jpegAg-pa-vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimization---224.83079151; eV
thumbnail.jpegAg-ts2-vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimization---224.09220494; eV
thumbnail.jpegAgOx_Ag(111)-H2O-vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimization---194.44029098; eV
thumbnail.jpegAgOx_Ag(111)-vac-vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimization---179.56190866; eV
thumbnail.jpegAg2O-clean-vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimization---340.74979932; eV
thumbnail.jpegAg-clean-vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimization---163.43650831; eV
thumbnail.jpegAg-ts1-vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimization---224.56855351; eV
thumbnail.jpegAg-acetol-vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimization---226.61233257; eV
thumbnail.jpegAg2O-pa+2H-vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimization---404.20316194; eV
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