Epimerization_of_glucose_mannose_pair_on_Mo-based_compounds

CC-BY-4.0

This dataset derived results are published in:

Manuscript title: A mechanism for the selective epimerization of the glucose mannose pair by Mo-based compounds: towards catalyst optimization

Journal: Green Chem.

DOI: 10.1039/C7GC02692G

PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpeg/Keggin_POM_catalyst/Adsorption_through_-O3H G-TSdiss_O3HRellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization----545.49548970; eV
thumbnail.jpeg/Keggin_POM_catalyst/Adsorption_through_-O3H Gdiss_O3HRellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization----546.02197103; eV
thumbnail.jpeg/Keggin_POM_catalyst/Opening_ring TSop-ring-GRellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization----546.17218716; eV
thumbnail.jpeg/Keggin_POM_catalyst/Opening_ring TScyc-diss-MRellán, Marcosvasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-onlyGeometry optimization----545.80528511; eV
thumbnail.jpeg/Keggin_POM_catalyst/Opening_ring TScyc-diss-GRellán, Marcosvasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-onlyGeometry optimization----545.80175368; eV
thumbnail.jpeg/Keggin_POM_catalyst/Opening_ring Mcyc-diss_Rellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization----546.34617689; eV
thumbnail.jpeg/Keggin_POM_catalyst/Opening_ring TSop-ring-MRellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization----546.16710310; eV
thumbnail.jpeg/Keggin_POM_catalyst/Opening_ring Gcyc-dissRellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization----546.38603948; eV
thumbnail.jpeg/Keggin_POM_catalyst/Gaussian_Benchmark Gdiss-BP86_LANL2TZRellán, MarcosGaussian; 09; EM64L-G09RevD.01Single point StructureRPBEPBE6-311G*--4849.42706564; Eh
thumbnail.jpeg/Keggin_POM_catalyst/Gaussian_Benchmark Mdiss-BP86_LANL2TZRellán, MarcosGaussian; 09; EM64L-G09RevD.01Single point StructureRPBEPBE6-311G*--4849.42857097; Eh
thumbnail.jpeg/Keggin_POM_catalyst/Gaussian_Benchmark TSepim-BP86_LANL2TZRellán, MarcosGaussian; 09; EM64L-G09RevD.01Single point StructureRPBEPBE6-311G*--4849.39098259; Eh
thumbnail.jpeg/Keggin_POM_catalyst/Gaussian_Benchmark Gdiss-BP86_TZPRellán, MarcosGaussian; 09; EM64L-G09RevD.01Single point StructureRBP866-311G*--51770.8990113; Eh
thumbnail.jpeg/Keggin_POM_catalyst/Gaussian_Benchmark TSepim-PBE_LANL2TZRellán, MarcosGaussian; 09; EM64L-G09RevD.01Single point StructureRPBEPBE6-311G*--4849.39098259; Eh
thumbnail.jpeg/Keggin_POM_catalyst/Gaussian_Benchmark Gdiss-PBE_TZPRellán, MarcosGaussian; 09; EM64L-G09RevD.01Single point StructureRPBEPBE6-311G*--51756.6465836; Eh
thumbnail.jpeg/Keggin_POM_catalyst/Gaussian_Benchmark Mdiss-PBE_TZPRellán, MarcosGaussian; 09; EM64L-G09RevD.01Single point StructureRPBEPBE6-311G*--51756.6476296; Eh
thumbnail.jpeg/Keggin_POM_catalyst/Gaussian_Benchmark TSepim-PBE_TZPRellán, MarcosGaussian; 09; EM64L-G09RevD.01Single point StructureRPBEPBE6-311G*--51756.6070112; Eh
thumbnail.jpeg/Keggin_POM_catalyst/Gaussian_Benchmark Mdiss_PBE_LANL2TZRellán, MarcosGaussian; 09; EM64L-G09RevD.01Single point StructureRPBEPBE6-311G*--4849.42857097; Eh
thumbnail.jpeg/Keggin_POM_catalyst/Gaussian_Benchmark Mdiss-BP86_TZPRellán, MarcosGaussian; 09; EM64L-G09RevD.01Single point StructureRBP866-311G*--51770.8995212; Eh
thumbnail.jpeg/Keggin_POM_catalyst/Gaussian_Benchmark TSepim-BP86_TZPRellán, MarcosGaussian; 09; EM64L-G09RevD.01Single point StructureRBP866-311G*--51770.8598705; Eh
thumbnail.jpeg/Keggin_POM_catalyst/Gaussian_Benchmark Gdiss-PBE_LANL2TZRellán, MarcosGaussian; 09; EM64L-G09RevD.01Single point StructureRPBEPBE6-311G*--4849.42706564; Eh
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