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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_3c_Nidppf_PhCH2CH2Br G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -7652.2816457; 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/Ni_CH2CH2Ph_Br_dppf G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -7652.3466178; 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 | |||
 | 30-Sep-2021 | /Water/adducts_water/add_ch3oTs ch3oTs-nhcho_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -1104.34126085; 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_solv_opt/PhCH2CH2Br_radanion G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -2884.604886; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl_solv_opt/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 | -2884.4262562; 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_solv_opt/Ni_dppf_ICH2CH2Ph G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -5089.5405705; Eh |
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- 748 Reaction mechanisms
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- 684 Homogeneous catalysis
- 529 Copper
- 372 Cross-coupling
- 327 Photocatalysis
- 322 Halides
- 322 Nickel
- 310 C-H activation
- 294 Imine Condensation
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