Computational Characterization of the Mechanism for the Oxidative Coupling of Benzoic Acid and Alkynes by Rhodium/Copper and Rhodium/Silver Systems Collection home page

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Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-1-73

This dataset derived results are published in:

Manuscript title: Computational Characterization of the Mechanism for the Oxidative Coupling of Benzoic Acid and Alkynes by Rhodium/Copper and Rhodium/Silver Systems

Journal: Chem. Eur. J.

DOI: 10.1002/chem.201800627

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Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 63
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg19-Apr-20183Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D6-311++G**-767.055568796; Eh
thumbnail.jpeg19-Apr-20186Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-311++G**-2875.39321833; Eh
thumbnail.jpeg19-Apr-2018CuOAcClH2O_dimerFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-311++G**-1923.66485699; Eh
thumbnail.jpeg19-Apr-201812-CuII-CuIIFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB97DLANL2DZ; 6-31G*-2690.18282585; Eh
thumbnail.jpeg19-Apr-201821Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D6-311++G**-951.677168520; Eh
thumbnail.jpeg19-Apr-201812-CuII-CuIFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB97DLANL2DZ; 6-31G*-2229.97704733; Eh
thumbnail.jpeg19-Apr-201818Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D6-311++G**-1819.30070720; Eh
thumbnail.jpeg19-Apr-201810Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-311++G**-2993.91498325; Eh
thumbnail.jpeg19-Apr-201813Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-311++G**-2226.89862742; Eh
thumbnail.jpeg19-Apr-201819Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D6-311++G**-1819.31875289; Eh
thumbnail.jpeg19-Apr-201811Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-311++G**-2993.94930150; Eh
thumbnail.jpeg19-Apr-2018CuOAc2_dimer_TFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-311++G**-1459.99328122; Eh
thumbnail.jpeg19-Apr-20184Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D6-311++G**-926.169842697; Eh
thumbnail.jpeg19-Apr-201812-RhIIFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB97DLANL2DZ; 6-31G*-763.343446901; Eh
thumbnail.jpeg19-Apr-201817Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D6-311++G**-881.702948789; Eh
thumbnail.jpeg19-Apr-201810pFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-311++G**-2993.91562074; Eh
thumbnail.jpeg19-Apr-201822Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D6-311++G**-722.634707481; Eh
thumbnail.jpeg19-Apr-2018TS25p-26pFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D6-311++G**-1229.30099964; Eh
thumbnail.jpeg19-Apr-201823Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D6-311++G**-1070.22231663; Eh
thumbnail.jpeg19-Apr-2018TS15Ag-19Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D6-311++G**-1819.27630515; Eh
Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 63
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