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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Aug-2020 | /Ni_dppf_alkyl/Ni_I_CHMePh_dppf G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -5089.5789925; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/Ni_dppf_open-dppf+ G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -8027.0778331; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/Ni_Cl_dppf_open-dppf_+_PhCH2CH2_rad G16_SP_BB_Benzene_oss | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -8797.8335958; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/Ni_I_dppf_open-dppf_+_PhCH2CH2_rad G16_SP_BB_Benzene_oss | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -8348.9965001; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/NiBrdppf_plus_PhCH2CH2_radical G16_SP_BB_Benzene_oss | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -7652.3237617; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/Ni_dppf_open-dppf_BrCH2CH2Ph G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -10911.7622873; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/Ni_dppf_open-dppf+ G16_SP_BB_Benzene_as_neutral | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -8027.1884805; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/Ni_dppf_open-dppf_ICH2CH2Ph G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -8349.0001122; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/NiBrHdppf_styrene G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -7652.3371892; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/NiIHdppf_styrene G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -5089.5735227; Eh |
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- 748 Reaction mechanisms
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- 684 Homogeneous catalysis
- 529 Copper
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- 322 Halides
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- 310 C-H activation
- 294 Imine Condensation
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