Acetol to pyruvaldehyde on Ag, AgOx Ag, and Ag2O Collection home page

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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

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Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 26
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg19-May-2016Ag-ac+HGarcía, Rodrigovasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimization---225.08626882; eV
thumbnail.jpeg19-May-2016AgOx_Ag-ac+HGarcía, Rodrigovasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexFrequencies---248.25962268; eV
thumbnail.jpeg19-May-2016AgOx_Ag-ts1García, Rodrigovasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimization---248.07448792; eV
thumbnail.jpeg19-May-2016AgOx_Ag-acetolGarcía, Rodrigovasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimization---248.44739862; eV
thumbnail.jpeg19-May-2016Ag2O-H2OGarcía, Rodrigovasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimization---349.58992242; eV
thumbnail.jpeg19-May-2016AgOx_Ag-cleanGarcía, Rodrigovasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimization---185.05502566; eV
thumbnail.jpeg19-May-2016Ag2O-vacancyGarcía, Rodrigovasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimization---335.03055947; eV
thumbnail.jpeg19-May-2016AgOx_Ag(111)-ts3García, Rodrigovasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimization---193.89510415; eV
thumbnail.jpeg19-May-2016AgOx_Ag(111)-2HGarcía, Rodrigovasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexFrequencies---194.77313910; eV
thumbnail.jpeg19-May-2016AgOx_Ag(111)-pa+2HGarcía, Rodrigovasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexFrequencies---249.54110745; eV
thumbnail.jpeg19-May-2016AgOx_Ag-ts2García, Rodrigovasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimization---247.44746095; eV
thumbnail.jpeg19-May-2016Ag-paGarcía, Rodrigovasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimization---224.83079151; eV
thumbnail.jpeg19-May-2016Ag-ts2García, Rodrigovasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimization---224.09220494; eV
thumbnail.jpeg19-May-2016AgOx_Ag(111)-H2OGarcía, Rodrigovasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimization---194.44029098; eV
thumbnail.jpeg19-May-2016AgOx_Ag(111)-vacGarcía, Rodrigovasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimization---179.56190866; eV
thumbnail.jpeg19-May-2016Ag2O-cleanGarcía, Rodrigovasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimization---340.74979932; eV
thumbnail.jpeg19-May-2016Ag-cleanGarcía, Rodrigovasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimization---163.43650831; eV
thumbnail.jpeg19-May-2016Ag-ts1García, Rodrigovasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimization---224.56855351; eV
thumbnail.jpeg19-May-2016Ag-acetolGarcía, Rodrigovasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimization---226.61233257; eV
thumbnail.jpeg19-May-2016Ag2O-pa+2HGarcía, Rodrigovasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimization---404.20316194; eV
Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 26
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