Browsing by Author Solé-Daura, Albert

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg14-May-2018/NbL TS_NbOO-CyH_LSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYP--
thumbnail.jpeg14-May-2018/NbL-H NbOH_LHSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYP--
thumbnail.jpeg14-May-2018/NbL-H NbOO_LHSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYP--
thumbnail.jpeg14-May-2018/NbL-H NbOOH-dihap_LHSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYP--
thumbnail.jpeg14-May-2018/NbL-H NbOOH-monohap_LHSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYP--
thumbnail.jpeg14-May-2018/NbL-H TS-activ_LHSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYP--
thumbnail.jpeg14-May-2018/NbL-H TS_Htransfer_LHSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP--1901.95000706; Eh
thumbnail.jpeg14-May-2018/NbL-H TS_NbOO-CyH_peroxopath_LHSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYP--
thumbnail.jpeg14-May-2018/NbL-H TS_NbOOH-CyH_Oalpha_LHSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYP--
thumbnail.jpeg14-May-2018/NbL-H TS_NbOOH-CyH_Obeta_LHSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYP--
thumbnail.jpeg21-Oct-2020TS2-3aSolé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDGENECP-
thumbnail.jpeg21-Oct-2020TS2-4Solé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDGENECP-
thumbnail.jpeg21-Oct-2020TS3aSolé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDGENECP-
thumbnail.jpeg21-Oct-2020TS3bSolé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDGENECP-
thumbnail.jpeg21-Oct-2020TS4Solé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDGENECP-
thumbnail.jpeg21-Oct-2020TS4-3bSolé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDGENECP-
thumbnail.jpeg28-Dec-2020TS_H-transfer_(TS-H)Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPGEN-1892.43130806; Eh
thumbnail.jpeg28-Dec-2020TS_H-transfer_(TS-Hw)Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-1968.89267991; Eh
thumbnail.jpeg28-Dec-2020TS_H2O2-activ_(TS-1)Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-1968.88351325; Eh
thumbnail.jpeg28-Dec-2020TS_H2O2-activ_(TS-1w)Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-2045.33326034; Eh