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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/Nidppf2+ G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -8027.1041514; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/Ni_Br_dppf_open-dppf_+_PhCH2CH2_rad G16_SP_BB_Benzene_triplet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -10911.7578712; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/NiCldppf_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 | -5538.3990437; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/NiCldppf_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 | -5538.3990319; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/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 | -7652.3237695; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/NiIdppf_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 | -5089.5618726; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/Ni_dppf_open-dppf G16_SP_BB_Benzene_as_cation | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -8027.0595149; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/Nidppf2+ G16_SP_BB_Benzene_as_neutral | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -8027.2089984; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/Ni_dppf_BrCH2CH2Ph G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -7652.3030969; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/Ni_dppf_open-dppf G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -8027.2071344; Eh |
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- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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