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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg14-May-2018/NbL-H NbOH_LHSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYP--
thumbnail.jpeg20-Nov-2020Co-OH2_-4_1Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GENECP-3910.83437402; Eh
thumbnail.jpeg20-Nov-2020Co-OH_-5_1Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GENECP-3910.37073060; Eh
thumbnail.jpeg25-Jun-2018V-oxo_fully-oxSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYPlanl2dz; 6-31g(d,p)-4815.48384800; Eh
thumbnail.jpeg14-May-2018/NbK-H TS_NbOOH-cyH_Oalpha_KHSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYP--
thumbnail.jpeg25-Jun-2018V-oxo_2e_sym_singletSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYPlanl2dz; 6-31g(d,p)-4815.66573557; Eh
thumbnail.jpeg14-May-2018/NbL Nb-oxo_LSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYP--
thumbnail.jpeg14-May-2018/NbL TS1-activ_LSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYP--
thumbnail.jpeg14-May-2018/NbL NbOO_LSolé-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--
Results 21-30 of 120 (Search time: 0.0 seconds).