Browsing by Author Nelson, David

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg25-Aug-2020/Ni_dppf_alkyl/COD G16_SP_BB_BenzeneNelson, DavidGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311+G(D,P) GENECP-312.1423956; Eh
thumbnail.jpeg25-Aug-2020/Ni_dppf_alkyl/dppf G16_SP_BB_BenzeneNelson, DavidGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311+G(D,P) GENECP-3259.3978092; Eh
thumbnail.jpeg25-Aug-2020/Ni_dppf_alkyl/ethene G16_SP_BB_BenzeneNelson, DavidGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311+G(D,P) GENECP-78.6177377; Eh
thumbnail.jpeg25-Aug-2020/Ni_dppf_alkyl/Ni_Br_CHMePh_dppf G16_SP_BB_BenzeneNelson, DavidGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311+G(D,P) GENECP-7652.3410576; Eh
thumbnail.jpeg25-Aug-2020/Ni_dppf_alkyl/Ni_Br_dppf_open-dppf_+_PhCH2CH2_rad G16_SP_BB_Benzene_ossNelson, DavidGaussian; 16; AM64L-G16RevA.03Single point StructureUB3LYP6-311+G(D,P) GENECP-10911.7578848; Eh
thumbnail.jpeg25-Aug-2020/Ni_dppf_alkyl/Ni_Br_dppf_open-dppf_+_PhCH2CH2_rad G16_SP_BB_Benzene_tripletNelson, DavidGaussian; 16; AM64L-G16RevA.03Single point StructureUB3LYP6-311+G(D,P) GENECP-10911.7578712; Eh
thumbnail.jpeg25-Aug-2020/Ni_dppf_alkyl/Ni_CH2CH2Ph_Br_dppf G16_SP_BB_BenzeneNelson, DavidGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311+G(D,P) GENECP-7652.3466165; Eh
thumbnail.jpeg25-Aug-2020/Ni_dppf_alkyl/Ni_CH2CH2Ph_Cl_dppf G16_SP_BB_BenzeneNelson, DavidGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311+G(D,P) GENECP-5538.4243968; Eh
thumbnail.jpeg25-Aug-2020/Ni_dppf_alkyl/Ni_CH2CH2Ph_I_dppf G16_SP_BB_BenzeneNelson, DavidGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311+G(D,P) GENECP-5089.5819768; Eh
thumbnail.jpeg25-Aug-2020/Ni_dppf_alkyl/Ni_Cl_CHMePh_dppf G16_SP_BB_BenzeneNelson, DavidGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311+G(D,P) GENECP-5538.4161037; Eh
thumbnail.jpeg25-Aug-2020/Ni_dppf_alkyl/Ni_Cl_dppf_open-dppf_+_PhCH2CH2_rad G16_SP_BB_Benzene_ossNelson, DavidGaussian; 16; AM64L-G16RevA.03Single point StructureUB3LYP6-311+G(D,P) GENECP-8797.8335958; Eh
thumbnail.jpeg25-Aug-2020/Ni_dppf_alkyl/Ni_Cl_dppf_open-dppf_+_PhCH2CH2_rad G16_SP_BB_Benzene_tripletNelson, DavidGaussian; 16; AM64L-G16RevA.03Single point StructureUB3LYP6-311+G(D,P) GENECP-8797.8335896; Eh
thumbnail.jpeg25-Aug-2020/Ni_dppf_alkyl/Ni_dppf_BrCH2CH2Ph G16_SP_BB_BenzeneNelson, DavidGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311+G(D,P) GENECP-7652.3030969; Eh
thumbnail.jpeg25-Aug-2020/Ni_dppf_alkyl/Ni_dppf_ClCH2CH2Ph G16_SP_BB_BenzeneNelson, DavidGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311+G(D,P) GENECP-5538.3762693; Eh
thumbnail.jpeg25-Aug-2020/Ni_dppf_alkyl/Ni_dppf_e2-PhCH2CH2Cl G16_SP_BB_BenzeneNelson, DavidGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311+G(D,P) GENECP-5538.3922382; Eh
thumbnail.jpeg25-Aug-2020/Ni_dppf_alkyl/Ni_dppf_ICH2CH2Ph G16_SP_BB_BenzeneNelson, DavidGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311+G(D,P) GENECP-5089.5398956; Eh
thumbnail.jpeg25-Aug-2020/Ni_dppf_alkyl/Ni_dppf_open-dppf G16_SP_BB_BenzeneNelson, DavidGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311+G(D,P) GENECP-8027.2071344; Eh
thumbnail.jpeg25-Aug-2020/Ni_dppf_alkyl/Ni_dppf_open-dppf G16_SP_BB_Benzene_as_cationNelson, DavidGaussian; 16; AM64L-G16RevA.03Single point StructureUB3LYP6-311+G(D,P) GENECP-8027.0595149; Eh
thumbnail.jpeg25-Aug-2020/Ni_dppf_alkyl/Ni_dppf_open-dppf+ G16_SP_BB_BenzeneNelson, DavidGaussian; 16; AM64L-G16RevA.03Single point StructureUB3LYP6-311+G(D,P) GENECP-8027.0778331; Eh
thumbnail.jpeg25-Aug-2020/Ni_dppf_alkyl/Ni_dppf_open-dppf+ G16_SP_BB_Benzene_as_neutralNelson, DavidGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311+G(D,P) GENECP-8027.1884805; Eh