Ni_alkyl_ligands

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Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-1-208

This dataset derived results are published in:

Manuscript title: The Effect of Added Ligands on the Reactions of [Ni(COD)(dppf)] with Alkyl Halides: Halide Abstraction may be Reversible

Journal: Organometallics

DOI: 10.1021/acs.organomet.1c00280

PreviewTitleAuthor(s)ProgramMethod(s)Basis SetEnergySolv.Vibr.
thumbnail.jpeg/benchmarking/B3LYP_D3_6_311+G2d2p CODNelson, DavidGaussian; 16; AM64L-G16RevA.03RB3LYP6-311+G(2D,2P)-312.1550359; Eh
thumbnail.jpeg/benchmarking/B3LYP_D3_6_311+G2d2p NiCODdppfNelson, DavidGaussian; 16; AM64L-G16RevA.03RB3LYP6-311+G(2D,2P)-5080.0054174; Eh
thumbnail.jpeg/benchmarking/B3LYP_D3_6_311+G2d2p Nidppf2Nelson, DavidGaussian; 16; AM64L-G16RevA.03RB3LYP6-311+G(2D,2P)-8027.3362748; Eh
thumbnail.jpeg/benchmarking/B3LYP_D3_6_311+G2d2p dppfNelson, DavidGaussian; 16; AM64L-G16RevA.03RB3LYP6-311+G(2D,2P) GENECP-3259.4537996; Eh
thumbnail.jpeg/benchmarking/B3LYP_6_311+G2d2p CODNelson, DavidGaussian; 16; AM64L-G16RevA.03RB3LYP6-311+G(2D,2P)-312.1393201; Eh
thumbnail.jpeg/benchmarking/B3LYP_6_311+G2d2p NiCODdppfNelson, DavidGaussian; 16; AM64L-G16RevA.03RB3LYP6-311+G(2D,2P)-5079.847964; Eh
thumbnail.jpeg/benchmarking/B3LYP_6_311+G2d2p Nidppf2Nelson, DavidGaussian; 16; AM64L-G16RevA.03RB3LYP6-311+G(2D,2P)-8027.0505937; Eh
thumbnail.jpeg/benchmarking/B3LYP_6_311+G2d2p dppfNelson, DavidGaussian; 16; AM64L-G16RevA.03RB3LYP6-311+G(2D,2P) GENECP-3259.3596515; Eh
thumbnail.jpeg/benchmarking/B3LYP_D3BJ_6_311+Gdp CODNelson, DavidGaussian; 16; AM64L-G16RevA.03RB3LYP6-311+G(D,P) GENECP-312.1604942; Eh
thumbnail.jpeg/benchmarking/B3LYP_D3BJ_6_311+Gdp NiCODdppfNelson, DavidGaussian; 16; AM64L-G16RevA.03RB3LYP6-311+G(D,P) GENECP-5080.065996; Eh
thumbnail.jpeg/benchmarking/B3LYP_D3BJ_6_311+Gdp Nidppf2Nelson, DavidGaussian; 16; AM64L-G16RevA.03RB3LYP6-311+G(D,P) GENECP-8027.4468956; Eh
thumbnail.jpeg/benchmarking/B3LYP_D3BJ_6_311+Gdp dppfNelson, DavidGaussian; 16; AM64L-G16RevA.03RB3LYP6-311+G(D,P) GENECP-3259.4997062; Eh
thumbnail.jpeg/benchmarking/BP86_D3_6_311+Gdp CODNelson, DavidGaussian; 16; AM64L-G16RevA.03RBP866-311+G(D,P) GENECP-312.1269391; Eh
thumbnail.jpeg/benchmarking/BP86_D3_6_311+Gdp NiCODdppfNelson, DavidGaussian; 16; AM64L-G16RevA.03RBP866-311+G(D,P) GENECP-5080.4366606; Eh
thumbnail.jpeg/benchmarking/BP86_D3_6_311+Gdp Nidppf2Nelson, DavidGaussian; 16; AM64L-G16RevA.03RBP866-311+G(D,P) GENECP-8027.992979; Eh
thumbnail.jpeg/benchmarking/BP86_D3_6_311+Gdp dppfNelson, DavidGaussian; 16; AM64L-G16RevA.03RBP866-311+G(D,P) GENECP-3259.6427815; Eh
thumbnail.jpeg/benchmarking/BP86_D3BJ_6_311+Gdp CODNelson, DavidGaussian; 16; AM64L-G16RevA.03RBP866-311+G(D,P) GENECP-312.1398999; Eh
thumbnail.jpeg/benchmarking/BP86_D3BJ_6_311+Gdp NiCODdppfNelson, DavidGaussian; 16; AM64L-G16RevA.03RBP866-311+G(D,P) GENECP-5080.5436272; Eh
thumbnail.jpeg/benchmarking/BP86_D3BJ_6_311+Gdp Nidppf2Nelson, DavidGaussian; 16; AM64L-G16RevA.03RBP866-311+G(D,P) GENECP-8028.1841296; Eh
thumbnail.jpeg/benchmarking/BP86_D3BJ_6_311+Gdp dppfNelson, DavidGaussian; 16; AM64L-G16RevA.03RBP866-311+G(D,P) GENECP-3259.7266785; Eh
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