Copper-Mediated Reduction of Azides under Seemingly Oxidising Conditions: Catalytic and Computational Studies

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This dataset derived results are published in:

Manuscript title: Copper-Mediated Reduction of Azides under Seemingly Oxidising Conditions: Catalytic and Computational Studies

Journal: Catal. Sci. Technol.

PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpeganilineBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31g(d)-287.606134639; Eh
thumbnail.jpegbenzylalcoholBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31g(d)-346.771318955; Eh
thumbnail.jpegDAB-MeBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31g(d)-266.712719175; Eh
thumbnail.jpegH2OBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31g(d)-76.4202716110; Eh
thumbnail.jpegI1Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31g(d); sdd-730.850341693; Eh
thumbnail.jpegI2Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31g(d); sdd-616.970565543; Eh
thumbnail.jpegI3Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31g(d); sdd-828.167872685; Eh
thumbnail.jpegI4Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31g(d); sdd-751.729896739; Eh
thumbnail.jpegIIBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31g(d); sdd-1147.60619471; Eh
thumbnail.jpegIII_singletBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31g(d); sdd-1038.07780368; Eh
thumbnail.jpegIII_tripletBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUBP866-31g(d); sdd-1038.09183999; Eh
thumbnail.jpegIVBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUBP866-31g(d); sdd-1114.52569421; Eh
thumbnail.jpegIX1Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31g(d); sdd-1098.50417907; Eh
thumbnail.jpegIX2Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31g(d); sdd-1174.94568574; Eh
thumbnail.jpegN2Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31g(d)-109.523780034; Eh
thumbnail.jpegnitrophenylazideBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31g(d)-600.388598025; Eh
thumbnail.jpegphenylazideBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31g(d)-395.857319138; Eh
thumbnail.jpegTolueneBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31g(d)-271.558127933; Eh
thumbnail.jpegVI1Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUBP866-31g(d); sdd-1114.53076775; Eh
thumbnail.jpegVI2Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUBP866-31g(d); sdd-1190.97590447; Eh
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