Browsing by Subject Polyoxometalates

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Showing results 100 to 103 of 103 < previous 
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Dec-2020Zr-OOH_protonated_(BH)Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-1892.90988545; Eh
thumbnail.jpeg28-Dec-2020Zr-peroxo-diprotonated_(CH)Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-1892.90183064; Eh
thumbnail.jpeg28-Dec-2020Zr-peroxo_(C)Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-1892.45386417; Eh
thumbnail.jpeg28-Dec-2020Zr-triaqua_(AHprima)Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-1970.67191421; Eh