V-POM

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This dataset derived results are published in:

Manuscript title: Modeling the Oxygen Vacancy at a Molecular Vanadium(III) Silica?Supported Catalyst

Journal: J. Am. Chem. Soc.

PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpegV-oxo_1e_distorted_re-optSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumUB3LYPlanl2dz; 6-31g(d,p)-4815.59945169; Eh
thumbnail.jpegV-oxo_2e_sym_tripletSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Single point StructureUB3LYPlanl2dz; 6-31g(d,p)-4815.66532844; Eh
thumbnail.jpegV-oxo_2e_dist_tripletSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Single point StructureUB3LYPlanl2dz; 6-31g(d,p)-4815.68408576; Eh
thumbnail.jpegV-oxo_1e_distortedSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Single point StructureUB3LYPlanl2dz; 6-31g(d,p)-4815.59944698; Eh
thumbnail.jpegV-oxo_2e_sym_singletSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYPlanl2dz; 6-31g(d,p)-4815.66573557; Eh
thumbnail.jpegV-thf_singletSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYPlanl2dz; 6-31g(d,p)-4972.67104524; Eh
thumbnail.jpegV-thf_tripletSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Single point StructureUB3LYPlanl2dz; 6-31g(d,p)-4972.72244086; Eh
thumbnail.jpegV-oxo_1e_symSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Single point StructureUB3LYPlanl2dz; 6-31g(d,p)-4815.59005707; Eh
thumbnail.jpegV-oxo_fully-oxSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYPlanl2dz; 6-31g(d,p)-4815.48384800; Eh
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