ACS_Catalysis_10_1021_acscatal_0c02514

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The original dataset source can be reviewed here
Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-1-182

This dataset derived results are published in:

Manuscript title: Unexpected Nickel Complex Speciation Unlocks Alternative Pathways for the Reactions of Alkyl Halides with dppf-Nickel(0)

Journal: ACS Catal.

DOI: 10.1021/acscatal.0c02514

PreviewTitleAuthor(s)ProgramMethod(s)Basis SetEnergySolv.Vibr.
thumbnail.jpeg/Ni_dppf_aryl/Nidppf_e2PhBr G16_SP_BB_BenzeneNelson, DavidGaussian; 16; AM64L-G16RevA.03RB3LYP6-311+G(D,P) GENECP-7573.6544586; Eh
thumbnail.jpeg/Ni_dppf_aryl/TS_OA_Nidppf_PhBr G16_SP_BB_BenzeneNelson, DavidGaussian; 16; AM64L-G16RevA.03RB3LYP6-311+G(D,P) GENECP-7573.6451206; Eh
thumbnail.jpeg/Ni_dppf_aryl/NiBrPhdppf G16_SP_BB_BenzeneNelson, DavidGaussian; 16; AM64L-G16RevA.03RB3LYP6-311+G(D,P) GENECP-7573.6937165; Eh
thumbnail.jpeg/Ni_dppf_aryl/PhBr G16_SP_BB_BenzeneNelson, DavidGaussian; 16; AM64L-G16RevA.03RB3LYP6-311+G(D,P) GENECP-2805.8719946; Eh
thumbnail.jpeg/Ni_dppf_aryl/Nidppf_BrPh G16_SP_BB_BenzeneNelson, DavidGaussian; 16; AM64L-G16RevA.03RB3LYP6-311+G(D,P) GENECP-7573.6379533; Eh
thumbnail.jpeg/Ni_dppf_aryl/Ni_dppf_open_dppf_e2PhBr G16_SP_BB_BenzeneNelson, DavidGaussian; 16; AM64L-G16RevA.03RB3LYP6-311+G(D,P) GENECP-10833.0693878; Eh
thumbnail.jpeg/Ni_dppf_aryl/Nidppf2_OATS G16_SP_BB_BenzeneNelson, DavidGaussian; 16; AM64L-G16RevA.03RB3LYP6-311+G(D,P) GENECP-10833.066877; Eh
thumbnail.jpeg/Ni_dppf_aryl/Ni_dppf_open_dppf_Ph_Br G16_SP_BB_BenzeneNelson, DavidGaussian; 16; AM64L-G16RevA.03RB3LYP6-311+G(D,P) GENECP-10833.0902637; Eh
thumbnail.jpeg/Ni_dppf_aryl/Ni_dppf_open_dppf_BrPh G16_SP_BB_BenzeneNelson, DavidGaussian; 16; AM64L-G16RevA.03RB3LYP6-311+G(D,P) GENECP-10833.0871328; Eh
thumbnail.jpeg/Ni_dppf_aryl/Nidppf2_HATS G16_SP_BB_Benzene_TripletNelson, DavidGaussian; 16; AM64L-G16RevA.03UB3LYP6-311+G(D,P) GENECP-10833.0479431; Eh
thumbnail.jpeg/Ni_dppf_aryl/Nidppf2_HATS G16_SP_BB_Benzene_OpenShellSingletNelson, DavidGaussian; 16; AM64L-G16RevA.03UB3LYP6-311+G(D,P) GENECP-10833.0640357; Eh
thumbnail.jpeg/Ni_dppf_aryl/NiBrdppf2_Phrad G16_SP_BB_Benzene_TripletNelson, DavidGaussian; 16; AM64L-G16RevA.03UB3LYP6-311+G(D,P) GENECP-10833.0802333; Eh
thumbnail.jpeg/Ni_dppf_aryl/NiBrdppf2_Phrad G16_SP_BB_Benzene_OpenShellSingletNelson, DavidGaussian; 16; AM64L-G16RevA.03UB3LYP6-311+G(D,P) GENECP-10833.0711199; Eh
thumbnail.jpeg/Ni_dppf_alkyl/NiCODdppf G16_SP_BB_BenzeneNelson, DavidGaussian; 16; AM64L-G16RevA.03RB3LYP6-311+G(D,P) GENECP-5079.9368876; Eh
thumbnail.jpeg/Ni_dppf_alkyl/NiCODdppf G16_SP_Benzene_BB_as_cationNelson, DavidGaussian; 16; AM64L-G16RevA.03UB3LYP6-311+G(D,P) GENECP-5079.7829167; Eh
thumbnail.jpeg/Ni_dppf_alkyl/Nidppf2 G16_SP_BB_BenzeneNelson, DavidGaussian; 16; AM64L-G16RevA.03RB3LYP6-311+G(D,P) GENECP-8027.2252504; Eh
thumbnail.jpeg/Ni_dppf_alkyl/Nidppf2 G16_SP_BB_Benzene_as_cationNelson, DavidGaussian; 16; AM64L-G16RevA.03UB3LYP6-311+G(D,P) GENECP-8027.0848296; Eh
thumbnail.jpeg/Ni_dppf_alkyl/NiIHdppf G16_SP_BB_BenzeneNelson, DavidGaussian; 16; AM64L-G16RevA.03RB3LYP6-311+G(D,P) GENECP-4779.8112573; Eh
thumbnail.jpeg/Ni_dppf_alkyl/NiBrHdppf G16_SP_BB_BenzeneNelson, DavidGaussian; 16; AM64L-G16RevA.03RB3LYP6-311+G(D,P) GENECP-7342.5717786; Eh
thumbnail.jpeg/Ni_dppf_alkyl/NiClHdppf G16_SP_BB_BenzeneNelson, DavidGaussian; 16; AM64L-G16RevA.03RB3LYP6-311+G(D,P) GENECP-5228.6466055; Eh
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