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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg22-Jun-2018/molecules propanalRellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimizationPBE--55.77095647; eV
thumbnail.jpeg22-Jun-2018/molecules propyleneRellán, Marcosvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimizationPBE--48.75270504; eV
thumbnail.jpeg22-Jun-2018/molecules 1_Propenol_ZRellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimizationPBE--55.38922557; eV
thumbnail.jpeg22-Jun-2018/molecules 13_Enol_ZRellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimizationPBE--61.75403170; eV
thumbnail.jpeg22-Jun-2018/molecules H2ORellán, Marcosvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimizationPBE--14.21918164; eV
thumbnail.jpeg22-Jun-2018/molecules 1_propanolRellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimizationPBE--63.55931049; eV
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