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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/PhCH2CH2I_radanion G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -321.8520489; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/TS_HA_Nidppfethene_PhCH2CH2Cl G16_SP_BB_Benzene_OpenShellSinglet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -5616.9958929; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/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 | -7652.2937488; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/TS_HA_Nidppf_PhCH2CH2I G16_SP_BB_Benzene_triplet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -5089.5227613; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/TS_HA_Nidppf_PhCH2CH2I G16_SP_BB_Benzene_oss | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -5089.5370489; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/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 | -770.5057707; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/PhCH2CH2Br_radanion G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -2884.6050427; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl_solv_opt/PhCH2CH2I G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -321.7716006; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/Nidppf_ethene G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -4846.4185311; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/ethene G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -78.6177377; Eh |
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- 748 Reaction mechanisms
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- 294 Imine Condensation
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