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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_HA_Nidppf2_PhCH2CH2Cl G16_SP_BB_Benzene_triplet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -8797.7867187; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/TS_HA_Nidppf2_PhCH2CH2Cl G16_SP_BB_Benzene_oss | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -8797.8049538; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/TS_HA_Nidppf2_PhCH2CH2I G16_SP_BB_Benzene_triplet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -8348.9579884; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/TS_HA_Nidppf2_PhCH2CH2I G16_SP_BB_Benzene_oss | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -8348.9753926; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/PhCH2CH2Br_radanion G16_SP_BB_Benzene_as_neutral | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -2884.42999; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/TS_NiClHdppf_styrene_MI G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -5538.3896028; Eh | |||
 | 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/PhCH2CH2Cl_radanion G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -770.6793548; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/TS_HA_Nidppf2_PhCH2CH2Br G16_SP_BB_Benzene_triplet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -10911.7167225; Eh |
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- 748 Reaction mechanisms
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- 294 Imine Condensation
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