Pd_O2_final

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Please use this identifier to cite or link to this collection: doi:10.19061/iochem-bd-1-85

This dataset derived results are published in:

Manuscript title: Palladium-Catalyzed Aerobic Homocoupling of Alkynes: Full Mechanistic Characterization of a More Complex Oxidase-type Behavior

Journal: ACS Catal.

DOI: 10.1021/acscatal.8b01540

PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpeg/B3LYPD3_calculations 7Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-2752.01733165; Eh
thumbnail.jpeg/B3LYPD3_calculations AllylacetateFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-345.910038240; Eh
thumbnail.jpeg/B3LYPD3_calculations c10Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-1471.84615333; Eh
thumbnail.jpeg/B3LYPD3_calculations alkyneFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-308.494717503; Eh
thumbnail.jpeg/B3LYPD3_calculations OAcFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-228.697666228; Eh
thumbnail.jpeg/B3LYPD3_calculations H2O2Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-151.615070481; Eh
thumbnail.jpeg/B3LYPD3_calculations H2OFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-76.4671065915; Eh
thumbnail.jpeg/B3LYPD3_calculations HOAcFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-229.178252613; Eh
thumbnail.jpeg/B3LYPD3_calculations O2Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311++G**-150.377261042; Eh
thumbnail.jpeg/B3LYPD3_calculations TS-3reFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-1509.26060772; Eh
thumbnail.jpeg/B3LYPD3_calculations TS-c4-c10Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-1471.83598438; Eh
thumbnail.jpeg/B3LYPD3_calculations c4Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-1471.86872617; Eh
thumbnail.jpeg/B3LYPD3_calculations c2Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-1817.31242439; Eh
thumbnail.jpeg/B3LYPD3_calculations c3Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-1589.08044526; Eh
thumbnail.jpeg/B3LYPD3_calculations 5Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-2904.39024100; Eh
thumbnail.jpeg/B3LYPD3_calculations 1Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-1740.99750973; Eh
thumbnail.jpeg/B3LYPD3_calculations c1Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-1817.80421985; Eh
thumbnail.jpeg/B3LYPD3_calculations 4Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-1588.61959699; Eh
thumbnail.jpeg/B3LYPD3_calculations 3Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-1509.30203560; Eh
thumbnail.jpeg/B3LYPD3_calculations 2Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-615.810870096; Eh
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