The interplay between homogeneous and heterogeneous phases of PdAu catalysts for the oxidation of alcohols

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Please use this identifier to cite or link to this collection: doi:10.19061/iochem-bd-1-6

This dataset derived results are published in:

Manuscript title: The Interplay between Homogeneous and Heterogeneous Phases of PdAu Catalysts for the Oxidation of Alcohols

Journal: ACS Catal.

DOI: 10.1021/acscatal.6b00832

PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpegPdCl2-Gaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRPBEPBE6-31+G*; SDD-1048.26575163; Eh
thumbnail.jpegO2-Gaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumUPBEPBE--150.189324272; Eh
thumbnail.jpegH2O2-Gaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRPBEPBE--151.411054333; Eh
thumbnail.jpegCl--Gaussian; 09; EM64L-G09RevA.02Geometry optimization StructureRPBEPBE--460.167517893; Eh
thumbnail.jpegH2O-Gaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRPBEPBE--76.3517018433; Eh
thumbnail.jpegROH-Gaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRPBEPBE--232.146975576; Eh
thumbnail.jpegRO-Gaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRPBEPBE--230.961473784; Eh
thumbnail.jpegMECP-Gaussian; 09; EM64L-G09RevD.01Geometry optimization StructureUPBEPBE6-31+G*; SDD-1198.48177757; Eh
thumbnail.jpegPdII_Cl2_O2-Gaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRPBEPBE6-31+G*; SDD-1198.50814293; Eh
thumbnail.jpegTS_I-Gaussian; 09; EM64L-G09RevD.01Geometry optimization StructureRPBEPBE6-31+G*; SDD-1430.64820361; Eh
thumbnail.jpegPdII_Cl_O2_ROH-Gaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRPBEPBE6-31+G*; SDD-970.500473921; Eh
thumbnail.jpegTS_II-Gaussian; 09; EM64L-G09RevA.02Geometry optimization TSRPBEPBE6-31+G*; SDD-970.469264016; Eh
thumbnail.jpegPdII_Cl_OOH_RO-Gaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRPBEPBE6-31+G*; SDD-970.491184773; Eh
thumbnail.jpegTS_III-Gaussian; 09; EM64L-G09RevA.02Geometry optimization TSRPBEPBE6-31+G*; SDD-970.456885788; Eh
thumbnail.jpegPdII_Cl_H_OOH_RO-Gaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRPBEPBE6-31+G*; SDD-970.492750935; Eh
thumbnail.jpegTS_IV-Gaussian; 09; EM64L-G09RevA.02Geometry optimization TSRPBEPBE6-31+G*; SDD-970.466717438; Eh
thumbnail.jpegPd0_Cl_OR-Gaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRPBEPBE6-31+G*; SDD-819.095244812; Eh
thumbnail.jpegPdII_Cl2_2OH-Gaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRPBEPBE6-31+G*; SDD-1199.78894039; Eh
thumbnail.jpegPdII_Cl_2OH_ROH-Gaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRPBEPBE6-31+G*; SDD-971.784100730; Eh
thumbnail.jpegTS_V-Gaussian; 09; EM64L-G09RevA.02Geometry optimization TSRPBEPBE6-31+G*; SDD-971.750683657; Eh
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