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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/TS_NiBrHdppf_styrene_MI G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -7652.3127462; Eh | ||||
25-Aug-2020 | /Ni_dppf_alkyl/TS_NiIHdppf_styrene_MI G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -5089.5495095; Eh | ||||
25-Aug-2020 | /Ni_dppf_alkyl/TS_3c_Nidppf_PhCH2CH2Cl G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -5538.3517486; Eh | ||||
25-Aug-2020 | /Ni_dppf_alkyl/NiIHdppf G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -4779.8112573; Eh | ||||
25-Aug-2020 | /Ni_dppf_alkyl/COD G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -312.1423956; Eh | ||||
25-Aug-2020 | /Ni_dppf_alkyl/NiClHdppf_styrene_isom G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -5538.409515; Eh | ||||
25-Aug-2020 | /Ni_dppf_alkyl/styrene G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -309.7490337; Eh | ||||
25-Aug-2020 | /Ni_dppf_alkyl/TS_Ni_Cl_CH2CH2Ph_dppf_bH_elim G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -5538.3941339; Eh | ||||
25-Aug-2020 | /Ni_dppf_alkyl/Ni_dppf_open-dppf_ClCH2CH2Ph G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -8797.8420692; Eh | ||||
25-Aug-2020 | /Ni_dppf_alkyl/NiBrHdppf_styrene_isom G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -7652.3326139; Eh |
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