Regioselective Catalysis by the {Mo132} nanocapsule

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This dataset derived results are published in:

Manuscript title: Regioselective Catalysis by the {Mo132} nanocapsule: A computational inspection.

Journal: Eur. J. Inorg. Chem.

DOI: 10.1002/ejic.201800155

PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpeg/Organic_path_b TSb_Bandeira, NunoADF; 2013; 01TSDFTDZP-4.02207163; Eh
thumbnail.jpeg/Organic_path_b 2b_Bandeira, NunoADF; 2013; 01Geometry optimization TSDFTDZP-4.14947249; Eh
thumbnail.jpeg/Organic_path_b TSbBandeira, NunoADF; 2013; 01TSDFTDZP-4.02593799; Eh
thumbnail.jpeg/Organic_path_b 1bBandeira, NunoADF; 2013; 01Geometry optimization TSDFTDZP-4.04401733; Eh
thumbnail.jpeg/Organic_path_b 2bBandeira, NunoADF; 2013; 01Geometry optimization TSDFTDZP-4.15845512; Eh
thumbnail.jpeg/Organic_path_b 1b_Bandeira, NunoADF; 2013; 01Geometry optimization TSDFTDZP-4.05331892; Eh
thumbnail.jpeg/Organic_path_a 1aBandeira, NunoADF; 2013; 01Geometry optimization TSDFTDZP-
thumbnail.jpeg/Organic_path_a TSaBandeira, NunoADF; 2013; 01TSDFTDZP-4.02814516; Eh
thumbnail.jpeg/Organic_path_a 1a_Bandeira, NunoADF; 2013; 01Geometry optimization TSDFTDZP-4.05149871; Eh
thumbnail.jpeg/Organic_path_a 2aBandeira, NunoADF; 2013; 01Geometry optimization TSDFTDZP-4.15348850; Eh
thumbnail.jpeg/Organic_path_a 2a_Bandeira, NunoADF; 2013; 01Geometry optimization TSDFTDZP-4.15547296; Eh
thumbnail.jpeg/Organic_path_a TSa_Bandeira, NunoADF; 2013; 01TSDFTDZP-4.02771758; Eh
thumbnail.jpeg/Path_b HC2COOHBandeira, NunoADF; 2013; 01Geometry optimization MinimumDFTDZP-1.65410198; Eh
thumbnail.jpeg/Path_b 1b_Bandeira, NunoADF; 2013; 01Geometry optimizationDFTDZP; TZP-
thumbnail.jpeg/Path_b TSbBandeira, NunoADF; 2013; 01TSDFTDZP; TZP-29.13979688; Eh
thumbnail.jpeg/Path_b 2b_Bandeira, NunoADF; 2013; 01Geometry optimizationDFTDZP; TZP-29.15992143; Eh
thumbnail.jpeg/Path_b 2bBandeira, NunoADF; 2013; 01Geometry optimizationDFTDZP; TZP-29.17158947; Eh
thumbnail.jpeg/Path_b TSb_Bandeira, NunoADF; 2013; 01TSDFTDZP; TZP-29.12750256; Eh
thumbnail.jpeg/Path_b Mo14-N3CH2COOBandeira, NunoADF; 2013; 01Geometry optimization TSDFTDZP; TZP-
thumbnail.jpeg/Path_b 1bBandeira, NunoADF; 2013; 01Geometry optimizationDFTDZP; TZP-29.26802624; Eh
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