ioChem-Find: Ni_alkyl_ligands

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

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ROOT
- benchmarking
  - B3LYP_6_311+G2d2p
  - B3LYP_D3BJ_6_311+Gdp
  - B3LYP_D3_6_311+G2d2p
  - B3LYP_D3_6_311+Gdp
  - BP86_D3BJ_6_311+Gdp
  - BP86_D3_6_311+Gdp
  - CAM_B3LYP_6_311+Gdp
  - CAM_B3LYP_D3BJ_6_311+Gdp
  - CAM_B3LYP_D3_6_311+Gdp
  - DLPNO-CCSDT-cc-pVTZ
  - M06_6_311+Gdp
  - M06_D3_6_311+Gdp
  - M06_L_6_311+Gdp
  - M11_6_311+Gdp
  - M11_L_6_311+Gdp
  - MN15_6_311+Gdp
  - wB97X_D_6_311+Gdp
- reaction_profiles
  - AsPh3
  - FcPPh2
  - NMe3
  - PC6H4CF33
  - PC6H4F3
  - PC6H4Me3
  - PC6H4OMe3
  - PCy3
  - PMe3
  - POPh3
  - PPh3
  - SbPh3