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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/NiCODdppf G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -5079.9368876; Eh | |||
![]() | 25-Aug-2020 | /Ni_dppf_aryl/Ni_dppf_open_dppf_e2PhBr G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -10833.0693878; Eh | |||
![]() | 25-Aug-2020 | /Ni_dppf_aryl/Nidppf2_OATS G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -10833.066877; Eh | |||
![]() | 25-Aug-2020 | /Ni_dppf_aryl/TS_OA_Nidppf_PhBr G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -7573.6451206; Eh | |||
![]() | 25-Aug-2020 | /Ni_dppf_aryl/Nidppf_e2PhBr G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -7573.6544586; Eh | |||
![]() | 25-Aug-2020 | /Ni_dppf_aryl/NiBrPhdppf G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -7573.6937165; Eh | |||
![]() | 25-Aug-2020 | /Ni_dppf_aryl/PhBr G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -2805.8719946; 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_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/Ni_CH2CH2Ph_Cl_dppf G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -5538.4245871; Eh |
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