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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-May-2021 | /benchmarking/B3LYP_6_311+G2d2p NiCODdppf | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(2D,2P) | -5079.847964; Eh | ||||
30-May-2021 | /benchmarking/B3LYP_6_311+G2d2p Nidppf2 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(2D,2P) | -8027.0505937; Eh | ||||
30-May-2021 | /benchmarking/B3LYP_6_311+G2d2p COD | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(2D,2P) | -312.1393201; Eh | ||||
25-Aug-2020 | /Ni_dppf_alkyl_solv_opt/TS_3c_Nidppf_PhCH2CH2Cl G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -5538.3521473; Eh | ||||
30-May-2021 | /benchmarking/B3LYP_D3BJ_6_311+Gdp Nidppf2 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -8027.4468956; Eh | ||||
25-Aug-2020 | /Ni_dppf_alkyl_solv_opt/PhCH2CH2Cl G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -770.6126229; 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/Nidppf_ethene_ClCH2CH2Ph G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -5617.0482657; Eh | ||||
25-Aug-2020 | /Ni_dppf_alkyl_solv_opt/Ni_CH2CH2Ph_Cl_dppf G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -5538.4245871; Eh |
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