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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_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_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 | |||
![]() | 25-Aug-2020 | /Ni_dppf_aryl/Ni_dppf_open_dppf_BrPh G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -10833.0871328; Eh | |||
![]() | 25-Aug-2020 | /Ni_dppf_alkyl/Nidppf2 G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -8027.2252504; 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_alkyl_solv_opt/Ni_dppf_ClCH2CH2Ph G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -5538.3767356; Eh | |||
![]() | 25-Aug-2020 | /Ni_dppf_alkyl/Nidppf_ethene_ClCH2CH2Ph G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -5617.0482657; 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_solv_opt/PhCH2CH2I_radanion G16_SP_BB_Benzene_as_neutral | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -321.6732293; Eh |
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