Solvation Effects on Methanol Decomposition on Pd(111), Pt(111) and Ru(0001)

Structures on the paper "Solvation Effects on Methanol Decomposition on Pd(111), Pt(111) and Ru(0001)", by Miquel García-Ratés, Rodrigo García-Muelas, and Núria López.

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Please use this identifier to cite or link to this collection: doi:10.19061/iochem-bd-1-39

This dataset derived results are published in:

Manuscript title: Solvation Effects on Methanol Decomposition on Pd(111), Pt(111) and Ru(0001)

Journal: J. Phys. Chem. C

DOI: 10.1021/acs.jpcc.7b05545

PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpegPt-CS-H_(vacuum)Garcia-Ratés, Miquelvasp; 5.3.5; 31Mar14 (build May 13 2015 15:04:06) complexGeometry optimization---286.67783460; eV
thumbnail.jpegPt-CS-H_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complexGeometry optimization---286.96174984; eV
thumbnail.jpegPt-CS-bare_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complexGeometry optimization---283.05072635; eV
thumbnail.jpegPt-CS-TS-H3CO-H2CO_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complexGeometry optimization---309.36587618; eV
thumbnail.jpegPt-CS-TS-H2COH-H2CO_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complexGeometry optimization---309.61523609; eV
thumbnail.jpegPt-CS-TS-H3COH-H2COH_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complexGeometry optimization---313.36027689; eV
thumbnail.jpegPt-CS-TS-H3COH-H3CO_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complexGeometry optimization---313.21345805; eV
thumbnail.jpegPt-CS-H3CO_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complexGeometry optimization---309.54045999; eV
thumbnail.jpegPt-CS-H2COH_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complexGeometry optimization---310.38339238; eV
thumbnail.jpegPt-CS-H2COH_(vacuum)Garcia-Ratés, Miquelvasp; 5.3.5; 31Mar14 (build May 13 2015 15:04:06) complexGeometry optimization---309.91771054; eV
thumbnail.jpegRu-CS-TS-H3COH-H2COH_(vacuum)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexImproved Dimer Method---453.25312001; eV
thumbnail.jpegRu-CS-TS-H3COH-H3CO_(vacuum)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexImproved Dimer Method---453.19717424; eV
thumbnail.jpegRu-CS-TS-H3CO-H2CO_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complexGeometry optimization---450.38548523; eV
thumbnail.jpegRu-CS-TS-H3COH-H2COH_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complexGeometry optimization---454.08989022; eV
thumbnail.jpegPt-CS-H3COH_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complexGeometry optimization---314.18508159; eV
thumbnail.jpegPt-CS-H3CO_(vacuum)Garcia-Ratés, Miquelvasp; 5.3.5; 31Mar14 (build May 13 2015 15:04:06) complexGeometry optimization---309.06297193; eV
thumbnail.jpegRu-CS-TS-H3COH-H3CO_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complexGeometry optimization---453.83394964; eV
thumbnail.jpegPt-CS-H3COH_(vacuum)Garcia-Ratés, Miquelvasp; 5.3.5; 31Mar14 (build May 13 2015 15:04:06) complexGeometry optimization---313.48910158; eV
thumbnail.jpegPd-CS-H3COH_(vacuum)Garcia-Ratés, Miquelvasp; 5.3.5; 31Mar14 (build May 13 2015 15:04:06) complexGeometry optimization---271.97340722; eV
thumbnail.jpegPd-CS-H3COH_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complexGeometry optimization---272.61039562; eV
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