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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg25-Jun-2018V-oxo_fully-oxSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYPlanl2dz; 6-31g(d,p)-4815.48384800; Eh
thumbnail.jpeg25-Jun-2018V-oxo_2e_sym_singletSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYPlanl2dz; 6-31g(d,p)-4815.66573557; Eh
thumbnail.jpeg25-Jun-2018V-thf_singletSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYPlanl2dz; 6-31g(d,p)-4972.67104524; 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-2020Zr(OOH)2-protonated_conformer2Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-2044.01286905; Eh
thumbnail.jpeg28-Dec-2020TS_Ob-transfer-CyH_(TS-3Bbeta)Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-2127.07668228; Eh
thumbnail.jpeg28-Dec-2020Zr(OOH)(OO)-diprotonatedSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-2043.99630787; Eh
thumbnail.jpeg28-Dec-2020Zr-OH_protonated_(AH)Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-1817.78159258; Eh
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-2020Zr-hydroxo_(A)Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-1817.32689078; Eh
Results 1-10 of 40 (Search time: 0.001 seconds).