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/Ni_dppf_open-dppf_BrCH2CH2Ph G16_SP_BB_BenzeneNelson, DavidGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311+G(D,P) GENECP-10911.7622873; Eh
thumbnail.jpeg25-Aug-2020/Ni_dppf_alkyl/Ni_dppf_open-dppf_ClCH2CH2Ph G16_SP_BB_BenzeneNelson, DavidGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311+G(D,P) GENECP-8797.8420692; Eh
thumbnail.jpeg25-Aug-2020/Ni_dppf_alkyl/Ni_dppf_open-dppf_ICH2CH2Ph G16_SP_BB_BenzeneNelson, DavidGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311+G(D,P) GENECP-8349.0001122; Eh
thumbnail.jpeg25-Aug-2020/Ni_dppf_alkyl/Ni_I_CHMePh_dppf G16_SP_BB_BenzeneNelson, DavidGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311+G(D,P) GENECP-5089.5789925; Eh
thumbnail.jpeg25-Aug-2020/Ni_dppf_alkyl/Ni_I_dppf_open-dppf_+_PhCH2CH2_rad G16_SP_BB_Benzene_ossNelson, DavidGaussian; 16; AM64L-G16RevA.03Single point StructureUB3LYP6-311+G(D,P) GENECP-8348.9965001; Eh
thumbnail.jpeg25-Aug-2020/Ni_dppf_alkyl/Ni_I_dppf_open-dppf_+_PhCH2CH2_rad G16_SP_BB_Benzene_tripletNelson, DavidGaussian; 16; AM64L-G16RevA.03Single point StructureUB3LYP6-311+G(D,P) GENECP-8348.9964903; Eh
thumbnail.jpeg25-Aug-2020/Ni_dppf_alkyl/NiBrdppf_plus_PhCH2CH2_radical G16_SP_BB_Benzene_ossNelson, DavidGaussian; 16; AM64L-G16RevA.03Single point StructureUB3LYP6-311+G(D,P) GENECP-7652.3237617; Eh
thumbnail.jpeg25-Aug-2020/Ni_dppf_alkyl/NiBrdppf_plus_PhCH2CH2_radical G16_SP_BB_Benzene_tripletNelson, DavidGaussian; 16; AM64L-G16RevA.03Single point StructureUB3LYP6-311+G(D,P) GENECP-7652.3237695; Eh
thumbnail.jpeg25-Aug-2020/Ni_dppf_alkyl/NiBrHdppf G16_SP_BB_BenzeneNelson, DavidGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311+G(D,P) GENECP-7342.5717786; Eh
thumbnail.jpeg25-Aug-2020/Ni_dppf_alkyl/NiBrHdppf_styrene G16_SP_BB_BenzeneNelson, DavidGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311+G(D,P) GENECP-7652.3371892; Eh
thumbnail.jpeg25-Aug-2020/Ni_dppf_alkyl/NiBrHdppf_styrene_isom G16_SP_BB_BenzeneNelson, DavidGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311+G(D,P) GENECP-7652.3326139; Eh
thumbnail.jpeg25-Aug-2020/Ni_dppf_alkyl/NiCldppf_plus_PhCH2CH2_radical G16_SP_BB_Benzene_ossNelson, DavidGaussian; 16; AM64L-G16RevA.03Single point StructureUB3LYP6-311+G(D,P) GENECP-5538.3990319; Eh
thumbnail.jpeg25-Aug-2020/Ni_dppf_alkyl/NiCldppf_plus_PhCH2CH2_radical G16_SP_BB_Benzene_tripletNelson, DavidGaussian; 16; AM64L-G16RevA.03Single point StructureUB3LYP6-311+G(D,P) GENECP-5538.3990437; Eh
thumbnail.jpeg25-Aug-2020/Ni_dppf_alkyl/NiCldppfethene_+_PhCH2CH2_rad G16_SP_BB_Benzene_OpenShellSingletNelson, DavidGaussian; 16; AM64L-G16RevA.03Single point StructureUB3LYP6-311+G(D,P) GENECP-5617.0221507; Eh
thumbnail.jpeg25-Aug-2020/Ni_dppf_alkyl/NiCldppfethene_+_PhCH2CH2_rad G16_SP_BB_Benzene_TripletNelson, DavidGaussian; 16; AM64L-G16RevA.03Single point StructureUB3LYP6-311+G(D,P) GENECP-5617.0221513; Eh
thumbnail.jpeg25-Aug-2020/Ni_dppf_alkyl/NiClHdppf G16_SP_BB_BenzeneNelson, DavidGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311+G(D,P) GENECP-5228.6466055; Eh
thumbnail.jpeg25-Aug-2020/Ni_dppf_alkyl/NiClHdppf_styrene G16_SP_BB_BenzeneNelson, DavidGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311+G(D,P) GENECP-5538.413939; Eh
thumbnail.jpeg25-Aug-2020/Ni_dppf_alkyl/NiClHdppf_styrene_isom G16_SP_BB_BenzeneNelson, DavidGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311+G(D,P) GENECP-5538.409515; Eh
thumbnail.jpeg25-Aug-2020/Ni_dppf_alkyl/NiCODdppf G16_SP_BB_BenzeneNelson, DavidGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311+G(D,P) GENECP-5079.9368876; Eh
thumbnail.jpeg25-Aug-2020/Ni_dppf_alkyl/NiCODdppf G16_SP_Benzene_BB_as_cationNelson, DavidGaussian; 16; AM64L-G16RevA.03Single point StructureUB3LYP6-311+G(D,P) GENECP-5079.7829167; Eh