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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_solv_opt/TS_HA_Nidppf_PhCH2CH2Br G16_SP_BB_Benzene_triplet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -7652.2756606; Eh | ||||
25-Aug-2020 | /Ni_dppf_alkyl_solv_opt/TS_HA_Nidppf_PhCH2CH2Br G16_SP_BB_Benzene_oss | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -7652.2949918; Eh | ||||
25-Aug-2020 | /Ni_dppf_alkyl_solv_opt/PhCH2CH2Cl G16_SP_BB_Benzene_as_radical_anion | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -770.6115222; Eh | ||||
25-Aug-2020 | /Ni_dppf_alkyl_solv_opt/NiBrdppf_plus_PhCH2CH2_radical G16_SP_BB_Benzene_triplet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -7652.3242268; Eh | ||||
25-Aug-2020 | /Ni_dppf_alkyl/NiCldppfethene_+_PhCH2CH2_rad G16_SP_BB_Benzene_Triplet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -5617.0221513; Eh | ||||
25-Aug-2020 | /Ni_dppf_alkyl_solv_opt/PhCH2CH2Cl_radanion G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -770.6746527; Eh | ||||
25-Aug-2020 | /Ni_dppf_alkyl_solv_opt/NiBrdppf_plus_PhCH2CH2_radical G16_SP_BB_Benzene_oss | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -7652.3242228; Eh | ||||
25-Aug-2020 | /Ni_dppf_alkyl_solv_opt/PhCH2CH2I G16_SP_BB_Benzene_as_radical_anion | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -321.8002357; Eh | ||||
25-Aug-2020 | /Ni_dppf_alkyl/PhCH2CH2I_radanion G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -321.8522103; Eh | ||||
25-Aug-2020 | /Ni_dppf_alkyl/NiCldppfethene_+_PhCH2CH2_rad G16_SP_BB_Benzene_OpenShellSinglet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -5617.0221507; Eh |
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