Collection of: A coupled Density Functional Theory-Microkinetic modeling for the hydrodeoxygenation of glycerol to propylene on MoO3

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This dataset derived results are published in:

Manuscript title: A coupled Density Functional Theory-Microkinetic modeling for the hydrodeoxygenation of glycerol to propylene on MoO3

Journal: ACS Sustain. Chem. Eng.

DOI: 10.1021/acssuschemeng.8b02933

PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpeg/Acrolein_1Propenol TS_1propenol_1propenolHRellán, Marcosvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationPBE+U--1132.46846598; eV
thumbnail.jpeg/Acrolein_1Propenol TS_Acrolein_1PropenolRellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimizationPBE+U--1131.40510419; eV
thumbnail.jpeg/Acrolein_2Propenol TS_2propenol_2propenolHRellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexGeometry optimizationPBE+U--1132.05189141; eV
thumbnail.jpeg/Acrolein_2Propenol TS_Acrolein_2PropenolRellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimizationPBE+U--1131.47126375; eV
thumbnail.jpeg/13Enol_HP TS_13enol_HPRellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimizationPBE+U--1138.96901726; eV
thumbnail.jpeg/13Enol_HP TS_13enolH_13enolRellán, Marcosvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationPBE+U--1138.73234701; eV
thumbnail.jpeg/2Propenol_Propylene TS_2propenolH_2propenolRellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexGeometry optimizationPBE+U--1132.05189141; eV
thumbnail.jpeg/2Propenol_Propylene TS_2Propenol_PropyleneRellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimizationPBE+U--1131.12053134; eV
thumbnail.jpeg/Propanone_2Propanol TS_2propanol_2propanolHRellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexGeometry optimizationPBE+U--1140.72152055; eV
thumbnail.jpeg/Propanone_2Propanol TS_Propanone_2propanolRellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexImproved Dimer MethodPBE+U--1139.95583936; eV
thumbnail.jpeg/2Propanol_Propylene TS_2Propanol_PropyleneRellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimizationPBE+U--1139.53965823; eV
thumbnail.jpeg/2Propanol_Propylene TS_2propanolH_2propanolRellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexGeometry optimizationPBE+U--1140.72152055; eV
thumbnail.jpeg/Propen2ol_Propanone TS_P2olH_P2olRellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexGeometry optimizationPBE+U--1132.50405552; eV
thumbnail.jpeg/Propen2ol_Propanone TS_P2ol_1PropanoneRellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimizationPBE+U--1132.32750753; eV
thumbnail.jpeg/Gly_13Enol TS_GlyHb_GlybRellán, Marcosvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationPBE+U--1153.75738539; eV
thumbnail.jpeg/Gly_13Enol TS_Glyb_13enolRellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimizationPBE+U--1152.76678684; eV
thumbnail.jpeg/Gly_12Enol 12enol_aRellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimizationPBE+U--1153.95686607; eV
thumbnail.jpeg/Gly_12Enol TS_GlyHa_GlyaRellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexGeometry optimizationPBE+U--1153.64188009; eV
thumbnail.jpeg/Gly_12Enol Gly_aRellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimizationPBE+U--1153.95046243; eV
thumbnail.jpeg/Gly_12Enol TS_Glya_12enolRellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimizationPBE+U--1152.65540560; eV
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