Browsing by Subject Epimerization

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg10-Jul-2017Dawson-G_dissRellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---773.52467024; eV
thumbnail.jpeg10-Jul-2017Dawson-M_dissRellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---773.56549338; eV
thumbnail.jpeg10-Jul-2017Dawson-TS_assoRellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyImproved Dimer Method---773.15241280; eV
thumbnail.jpeg10-Jul-2017Dawson-TS_dissRellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyImproved Dimer Method---773.12346280; eV
thumbnail.jpeg10-Jul-2017Dawsson-TS_epimRellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---772.41761892; eV
thumbnail.jpeg10-Jul-2017GlucoseRellán, Marcosvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---138.32420357; eV
thumbnail.jpeg10-Jul-2017Glucose_without_-O3HRellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---131.86342534; eV
thumbnail.jpeg10-Jul-2017Glusoce_without_-O4HRellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---131.79753982; eV
thumbnail.jpeg10-Jul-2017H3AsMo12O40Rellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---403.57796998; eV
thumbnail.jpeg10-Jul-2017H3AsMo12O40-ObHRellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---407.88046987; eV
thumbnail.jpeg10-Jul-2017H3AsMo12O40-OtHRellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---407.15846824; eV
thumbnail.jpeg10-Jul-2017H3PMo12O40Rellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---408.31202956; eV
thumbnail.jpeg10-Jul-2017H3PMo12O40-ObHRellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---412.56370078; eV
thumbnail.jpeg10-Jul-2017H3PMo12O40-OtHRellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---411.88889670; eV
thumbnail.jpeg10-Jul-2017H4GeMo12O40Rellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---408.53470996; eV
thumbnail.jpeg10-Jul-2017H4GeMo12O40-ObHRellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---412.81443014; eV
thumbnail.jpeg10-Jul-2017H4GeMo12O40-OtHRellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---412.16783310; eV
thumbnail.jpeg10-Jul-2017H4SiMo12O40Rellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---412.78793152; eV
thumbnail.jpeg10-Jul-2017H4SiMo12O40-ObHRellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---417.03451396; eV
thumbnail.jpeg10-Jul-2017H4SiMo12O40-OtHRellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---416.43135943; eV