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
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.
| Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
|---|---|---|---|---|---|---|---|---|
 | /Ni_dppf_aryl/Nidppf_e2PhBr G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | RB3LYP | 6-311+G(D,P) GENECP | -7573.6544586; Eh | ||
 | /Ni_dppf_aryl/TS_OA_Nidppf_PhBr G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | RB3LYP | 6-311+G(D,P) GENECP | -7573.6451206; Eh | ||
 | /Ni_dppf_aryl/NiBrPhdppf G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | RB3LYP | 6-311+G(D,P) GENECP | -7573.6937165; Eh | ||
 | /Ni_dppf_aryl/PhBr G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | RB3LYP | 6-311+G(D,P) GENECP | -2805.8719946; Eh | ||
 | /Ni_dppf_aryl/Nidppf_BrPh G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | RB3LYP | 6-311+G(D,P) GENECP | -7573.6379533; Eh | ||
 | /Ni_dppf_aryl/Ni_dppf_open_dppf_e2PhBr G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | RB3LYP | 6-311+G(D,P) GENECP | -10833.0693878; Eh | ||
 | /Ni_dppf_aryl/Nidppf2_OATS G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | RB3LYP | 6-311+G(D,P) GENECP | -10833.066877; Eh | ||
 | /Ni_dppf_aryl/Ni_dppf_open_dppf_Ph_Br G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | RB3LYP | 6-311+G(D,P) GENECP | -10833.0902637; Eh | ||
 | /Ni_dppf_aryl/Ni_dppf_open_dppf_BrPh G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | RB3LYP | 6-311+G(D,P) GENECP | -10833.0871328; Eh | ||
 | /Ni_dppf_aryl/Nidppf2_HATS G16_SP_BB_Benzene_Triplet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | UB3LYP | 6-311+G(D,P) GENECP | -10833.0479431; Eh | ||
 | /Ni_dppf_aryl/Nidppf2_HATS G16_SP_BB_Benzene_OpenShellSinglet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | UB3LYP | 6-311+G(D,P) GENECP | -10833.0640357; Eh | ||
 | /Ni_dppf_aryl/NiBrdppf2_Phrad G16_SP_BB_Benzene_Triplet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | UB3LYP | 6-311+G(D,P) GENECP | -10833.0802333; Eh | ||
 | /Ni_dppf_aryl/NiBrdppf2_Phrad G16_SP_BB_Benzene_OpenShellSinglet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | UB3LYP | 6-311+G(D,P) GENECP | -10833.0711199; Eh | ||
 | /Ni_dppf_alkyl/NiCODdppf G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | RB3LYP | 6-311+G(D,P) GENECP | -5079.9368876; Eh | ||
 | /Ni_dppf_alkyl/NiCODdppf G16_SP_Benzene_BB_as_cation | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | UB3LYP | 6-311+G(D,P) GENECP | -5079.7829167; Eh | ||
 | /Ni_dppf_alkyl/Nidppf2 G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | RB3LYP | 6-311+G(D,P) GENECP | -8027.2252504; Eh | ||
 | /Ni_dppf_alkyl/Nidppf2 G16_SP_BB_Benzene_as_cation | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | UB3LYP | 6-311+G(D,P) GENECP | -8027.0848296; Eh | ||
 | /Ni_dppf_alkyl/NiIHdppf G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | RB3LYP | 6-311+G(D,P) GENECP | -4779.8112573; Eh | ||
 | /Ni_dppf_alkyl/NiBrHdppf G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | RB3LYP | 6-311+G(D,P) GENECP | -7342.5717786; Eh | ||
 | /Ni_dppf_alkyl/NiClHdppf G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | RB3LYP | 6-311+G(D,P) GENECP | -5228.6466055; Eh |
Collection's Items (Sorted by in order): 1 to 20 of 136
