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

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Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-1-97

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.

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Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 43
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg30-Aug-2018anilineBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31g(d)-287.606134639; Eh
thumbnail.jpeg30-Aug-2018benzylalcoholBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31g(d)-346.771318955; Eh
thumbnail.jpeg30-Aug-2018DAB-MeBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31g(d)-266.712719175; Eh
thumbnail.jpeg30-Aug-2018H2OBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31g(d)-76.4202716110; Eh
thumbnail.jpeg30-Aug-2018I1Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31g(d); sdd-730.850341693; Eh
thumbnail.jpeg30-Aug-2018I2Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31g(d); sdd-616.970565543; Eh
thumbnail.jpeg30-Aug-2018I3Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31g(d); sdd-828.167872685; Eh
thumbnail.jpeg30-Aug-2018I4Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31g(d); sdd-751.729896739; Eh
thumbnail.jpeg30-Aug-2018IIBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31g(d); sdd-1147.60619471; Eh
thumbnail.jpeg30-Aug-2018III_singletBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31g(d); sdd-1038.07780368; Eh
thumbnail.jpeg30-Aug-2018III_tripletBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUBP866-31g(d); sdd-1038.09183999; Eh
thumbnail.jpeg30-Aug-2018IVBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUBP866-31g(d); sdd-1114.52569421; Eh
thumbnail.jpeg30-Aug-2018IX1Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31g(d); sdd-1098.50417907; Eh
thumbnail.jpeg30-Aug-2018IX2Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31g(d); sdd-1174.94568574; Eh
thumbnail.jpeg30-Aug-2018N2Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31g(d)-109.523780034; Eh
thumbnail.jpeg30-Aug-2018nitrophenylazideBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31g(d)-600.388598025; Eh
thumbnail.jpeg30-Aug-2018phenylazideBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31g(d)-395.857319138; Eh
thumbnail.jpeg30-Aug-2018TolueneBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31g(d)-271.558127933; Eh
thumbnail.jpeg30-Aug-2018VI1Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUBP866-31g(d); sdd-1114.53076775; Eh
thumbnail.jpeg30-Aug-2018VI2Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUBP866-31g(d); sdd-1190.97590447; Eh
Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 43
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