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.

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The original dataset source can be reviewed here
Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-1-37

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)ProgramMethod(s)Basis SetEnergySolv.Vibr.
thumbnail.jpeggas-1221García Muelas, Rodrigovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex---29.89603932; eV
thumbnail.jpeggas-2425García Muelas, Rodrigovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex---45.33798069; eV
thumbnail.jpeggas-1401García Muelas, Rodrigovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex---24.05681734; eV
thumbnail.jpeggas-1411García Muelas, Rodrigovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex---30.24319663; eV
thumbnail.jpeggas-2414García Muelas, Rodrigovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex---38.78417018; eV
thumbnail.jpeggas-2202García Muelas, Rodrigovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex---22.95710311; eV
thumbnail.jpeggas-2423García Muelas, Rodrigovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex---45.41153844; eV
thumbnail.jpeggas-0211García Muelas, Rodrigovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex---14.21877278; eV
thumbnail.jpeggas-2402García Muelas, Rodrigovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex---32.00276082; eV
thumbnail.jpeggas-1011García Muelas, Rodrigovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex---14.77970402; eV
thumbnail.jpeggas-2411García Muelas, Rodrigovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex---39.16099250; eV
thumbnail.jpeggas-2224García Muelas, Rodrigovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex---36.90177392; eV
thumbnail.jpeggas-1021García Muelas, Rodrigovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex---22.96215586; eV
thumbnail.jpeggas-2225García Muelas, Rodrigovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex---35.52436809; eV
thumbnail.jpeggas-1211García Muelas, Rodrigovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex---22.14151727; eV
thumbnail.jpeggas-2221García Muelas, Rodrigovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex---37.17143628; eV
thumbnail.jpeggas-2214García Muelas, Rodrigovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex---29.34786379; eV
thumbnail.jpeggas-2211García Muelas, Rodrigovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex---30.95853838; eV
thumbnail.jpeggas-0201García Muelas, Rodrigovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex---6.76639487; eV
thumbnail.jpeggas-0021García Muelas, Rodrigovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex---9.85531799; eV
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