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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/TS_Ni_Cl_CH2CH2Ph_dppf_bH_elim G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -5538.3941339; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/PhCH2CH2Br G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -2884.5356709; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/PhCH2CH2Cl G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -770.6126604; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/PhCH2CH2I G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -321.771659; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/styrene G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -309.7490337; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/TS_Ni_Br_CH2CH2Ph_dppf_bH_elim G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -7652.3187041; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/TS_Ni_I_CH2CH2Ph_dppf_bH_elim G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -5089.5574275; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/TS_3c_Nidppf_PhCH2CH2Cl G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -5538.3517486; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/TS_3c_Nidppf_PhCH2CH2Br G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -7652.2816457; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/TS_3c_Nidppf_PhCH2CH2I G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -5089.5258878; Eh |
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