Browsing by Subject Polyoxometalates

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Showing results 1 to 20 of 103  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg21-Oct-20202Solé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDGENECP-
thumbnail.jpeg21-Oct-20203aSolé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDGENECP-
thumbnail.jpeg21-Oct-20203bSolé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDGENECP-
thumbnail.jpeg21-Oct-20204Solé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDGENECP-
thumbnail.jpeg17-Oct-2017adduct-1_tba-mediatedSole, AlbertGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--12188.3522632; Eh
thumbnail.jpeg17-Oct-2017adduct-2_tba-mediatedSole, AlbertGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--12188.3963789; Eh
thumbnail.jpeg17-Oct-2017adduct-3_tba-mediatedSole, AlbertGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--12188.3965050; Eh
thumbnail.jpeg17-Oct-2017adduct-4_directSole, AlbertGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--11502.2976137; Eh
thumbnail.jpeg17-Oct-2017adduct-5_directSole, AlbertGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--11502.2896522; Eh
thumbnail.jpeg17-Oct-2017adduct-6_directSole, AlbertGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--11502.2845896; Eh
thumbnail.jpeg28-Dec-2020adduct_Zr-OH-HP-H2OSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-2045.34378599; Eh
thumbnail.jpeg28-Dec-2020adduct_Zr-OOH-H2OSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-1968.90521632; Eh
Login required15-Nov-2016C3-gasLang, Zhong Lingvasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complexGeometry optimization---768.98343454; eV
Login required15-Nov-2016C3-K-gasLang, Zhong Lingvasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complexGeometry optimization---769.24442377; eV
Login required15-Nov-2016C3-K-solLang, Zhong Lingvasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complexGeometry optimization---775.67340493; eV
Login required15-Nov-2016C3-solLang, Zhong Lingvasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complexGeometry optimization---775.56729847; eV
thumbnail.jpeg28-Dec-2020dimer_Zr-(OH)2-ZrSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-3634.68429422; Eh
thumbnail.jpeg28-Dec-2020dimer_Zr-(OO)(OH)-Zr_monoprotonatedSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-3709.80517802; Eh
thumbnail.jpeg28-Dec-2020dimer_Zr-(OO)-ZrSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-3633.36405647; Eh
thumbnail.jpeg28-Dec-2020dimer_Zr-(OO)2-Zr_diprotonatedSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-3784.92140406; Eh