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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/Ni_I_CHMePh_dppf G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -5089.5789925; Eh | |||
![]() | 25-Aug-2020 | /Ni_dppf_alkyl/NiIHdppf_styrene G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -5089.5735227; Eh | |||
![]() | 25-Aug-2020 | /Ni_dppf_alkyl/Ni_dppf_e2-PhCH2CH2Cl G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -5538.3922382; Eh | |||
![]() | 25-Aug-2020 | /Ni_dppf_alkyl/Ni_CH2CH2Ph_Br_dppf G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -7652.3466165; Eh | |||
![]() | 25-Aug-2020 | /Ni_dppf_alkyl/Ni_dppf_BrCH2CH2Ph G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -7652.3030969; Eh | |||
![]() | 25-Aug-2020 | /Ni_dppf_alkyl/Ni_dppf_ClCH2CH2Ph G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -5538.3762693; Eh | |||
![]() | 25-Aug-2020 | /Ni_dppf_alkyl/Ni_CH2CH2Ph_I_dppf G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -5089.5819768; Eh | |||
![]() | 25-Aug-2020 | /Ni_dppf_alkyl/Ni_dppf_ICH2CH2Ph G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -5089.5398956; Eh | |||
![]() | 25-Aug-2020 | /Ni_dppf_alkyl/Ni_dppf_open-dppf G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -8027.2071344; Eh | |||
![]() | 25-Aug-2020 | /Ni_dppf_aryl/Ni_dppf_open_dppf_Ph_Br G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -10833.0902637; Eh |
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