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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg22-Feb-2020XGarcía, CristinaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GENECP-3060.32443088; Eh
thumbnail.jpeg22-Feb-2020X_sp_basissetGarcía, CristinaGaussian; 09Single point StructureRB3LYPGENECP-3061.2219364; Eh
thumbnail.jpeg22-Feb-2020XIGarcía, CristinaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GENECP-3060.31952461; Eh
thumbnail.jpeg22-Feb-2020XI_sp_basissetGarcía, CristinaGaussian; 09Single point StructureRB3LYPGENECP-3061.2202663; Eh
thumbnail.jpeg22-Feb-2020XIIGarcía, CristinaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GENECP-3060.31872353; Eh
thumbnail.jpeg22-Feb-2020XII_sp_basissetGarcía, CristinaGaussian; 09Single point StructureRB3LYPGENECP-3061.2198482; Eh
thumbnail.jpeg22-Feb-2020XIIIGarcía, CristinaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GENECP-3060.32677951; Eh
thumbnail.jpeg22-Feb-2020XIII_sp_basissetGarcía, CristinaGaussian; 09Single point StructureRB3LYPGENECP-3061.2283044; Eh
thumbnail.jpeg22-Feb-2020XIVGarcía, CristinaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GENECP-3060.33694360; Eh
thumbnail.jpeg22-Feb-2020XIV_sp_basissetGarcía, CristinaGaussian; 09Single point StructureRB3LYPGENECP-3061.2353749; Eh
thumbnail.jpeg22-Feb-2020XIXGarcía, CristinaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GENECP-2981.43050586; Eh
thumbnail.jpeg22-Feb-2020XIX_sp_basissetGarcía, CristinaGaussian; 09Single point StructureRB3LYPGENECP-2982.3123692; Eh
thumbnail.jpeg5-May-2020XPS-4R-ox-Cu-2p-335Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlySingle pointDFT--2201.33444918; eV
thumbnail.jpeg5-May-2020XPS-4R-ox-Cu-2p-357Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlySingle pointDFT--2201.69447555; eV
thumbnail.jpeg5-May-2020XPS-4R-ox-Cu-2p-371Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlySingle pointDFT--2201.61929800; eV
thumbnail.jpeg5-May-2020XPS-4R-ox-Cu-2p-378Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlySingle pointDFT--2201.48632249; eV
thumbnail.jpeg5-May-2020XPS-4R-ox-Cu-2p-387Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlySingle pointDFT--2201.66869880; eV
thumbnail.jpeg5-May-2020XPS-4R-ox-Cu-2p-395Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlySingle pointDFT--2201.36316681; eV
thumbnail.jpeg5-May-2020XPS-4R-ox-Cu-2p-397Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlySingle pointDFT--2201.49291117; eV
thumbnail.jpeg5-May-2020XPS-4R-ox-Cu-2p-399Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlySingle pointDFT--2201.33151919; eV