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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_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 | ||||
25-Aug-2020 | /Ni_dppf_alkyl_solv_opt/Ni_dppf_ICH2CH2Ph G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -5089.5405705; Eh | ||||
25-Aug-2020 | /Ni_dppf_alkyl_solv_opt/PhCH2CH2Br G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -2884.5356172; Eh | ||||
25-Aug-2020 | /Ni_dppf_alkyl_solv_opt/COD G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -312.1423911; Eh | ||||
25-Aug-2020 | /Ni_dppf_alkyl_solv_opt/PhCH2CH2Cl_radanion G16_SP_BB_Benzene_as_neutral | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -770.5032046; Eh | ||||
25-Aug-2020 | /Ni_dppf_alkyl/PhCH2CH2Cl_radanion G16_SP_BB_Benzene_as_neutral | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -770.5057707; Eh | ||||
25-Aug-2020 | /Ni_dppf_alkyl_solv_opt/PhCH2CH2I G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -321.7716006; Eh | ||||
25-Aug-2020 | /Ni_dppf_alkyl/Nidppf_ethene G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -4846.4185311; Eh | ||||
25-Aug-2020 | /Ni_dppf_alkyl/ethene G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -78.6177377; Eh |
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