Microkinetics of alcohol reforming for H2 production from a FAIR density functional theory database

Dataset for: Microkinetics of alcohol reforming for H2 production from a FAIR density functional theory database. By: Qiang Li, Rodrigo García-Muelas, and Núria López. Nature Communications., 2018, 9, 526.

CC-BY-4.0

This dataset derived results are published in:

Manuscript title: Microkinetics of alcohol reforming for H2 production from a FAIR density functional theory database

Journal: Nat. Commun.

DOI: 10.1038/s41467-018-02884-y

PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpegPd-9-17García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---266.90841109; eV
thumbnail.jpegPd-9-18García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---262.59107848; eV
thumbnail.jpegPd-9-19García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---263.52661294; eV
thumbnail.jpegPd-9-20García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---259.16127963; eV
thumbnail.jpegPd-9-21García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---259.19906571; eV
thumbnail.jpegPd-9-22García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---254.65275029; eV
thumbnail.jpegPd-8-03García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexImproved Dimer Method---263.18819689; eV
thumbnail.jpegPd-5-35García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---279.18119353; eV
thumbnail.jpegPd-5-23García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complexGeometry optimization---279.54029918; eV
thumbnail.jpegPd-5-11García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---279.52206222; eV
thumbnail.jpegPd-5-10García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---279.91108280; eV
thumbnail.jpegPd-2-07García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexGeometry optimization---290.25467951; eV
thumbnail.jpegPd-2-06García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---290.22318991; eV
thumbnail.jpegPd-4-04García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complexGeometry optimization---283.70466030; eV
thumbnail.jpegPd-3-35García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---285.15915900; eV
thumbnail.jpegPd-4-03García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexImproved Dimer Method---283.70686171; eV
thumbnail.jpegPd-3-21García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---285.88476858; eV
thumbnail.jpegPd-4-02García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complexGeometry optimization---283.50408278; eV
thumbnail.jpegPd-3-22García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---286.12949584; eV
thumbnail.jpegPd-3-06García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---286.01418340; eV
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