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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg24-Oct-2017/Keggin_POM_catalyst/Opening_ring Gcyc-dissRellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---546.38603948; eV
thumbnail.jpeg24-Oct-2017/Keggin_POM_catalyst/Gaussian_Benchmark Gdiss-BP86_TZPRellán, MarcosGaussian; 09; EM64L-G09RevD.01Single point StructureRBP866-311G*-51770.8990113; Eh
thumbnail.jpeg24-Oct-2017/Keggin_POM_catalyst/Adsorption_assisted_by_a_water_molecule Gdiss-H2ORellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---560.73274307; eV
thumbnail.jpeg24-Oct-2017/Keggin_POM_catalyst/Opening_ring Mcyc-diss_Rellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---546.34617689; eV
thumbnail.jpeg24-Oct-2017/Keggin_POM_catalyst/Gaussian_Benchmark Mdiss_PBE_LANL2TZRellán, MarcosGaussian; 09; EM64L-G09RevD.01Single point StructureRPBEPBE6-311G*-4849.42857097; Eh
thumbnail.jpeg24-Oct-2017/Keggin_POM_catalyst/Explicit_water Mdiss_H2O-opt1Rellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---560.75668016; eV
thumbnail.jpeg24-Oct-2017/Keggin_POM_catalyst/Explicit_water Gdiss-2xH2ORellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---575.63228466; eV
thumbnail.jpeg24-Oct-2017/Keggin_POM_catalyst/Gaussian_Benchmark TSepim-BP86_LANL2TZRellán, MarcosGaussian; 09; EM64L-G09RevD.01Single point StructureRPBEPBE6-311G*-4849.39098259; Eh
thumbnail.jpeg24-Oct-2017/Keggin_POM_catalyst/Gaussian_Benchmark TSepim-PBE_LANL2TZRellán, MarcosGaussian; 09; EM64L-G09RevD.01Single point StructureRPBEPBE6-311G*-4849.39098259; Eh
thumbnail.jpeg24-Oct-2017/Keggin_POM_catalyst/Adsorption_assisted_by_a_water_molecule Gads-H2ORellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---561.26426695; eV
Results 31-40 of 583 (Search time: 0.002 seconds).