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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/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 | -7652.3466165; 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_ICH2CH2Ph G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -5089.5398956; 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 | ||||
25-Aug-2020 | /Ni_dppf_aryl/Nidppf2_OATS G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -10833.066877; Eh | ||||
25-Aug-2020 | /Ni_dppf_aryl/TS_OA_Nidppf_PhBr G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -7573.6451206; Eh | ||||
25-Aug-2020 | /Ni_dppf_aryl/Nidppf_e2PhBr G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -7573.6544586; Eh | ||||
30-May-2021 | /benchmarking/B3LYP_D3_6_311+G2d2p COD | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(2D,2P) | -312.1550359; Eh | ||||
30-May-2021 | /benchmarking/B3LYP_D3_6_311+G2d2p NiCODdppf | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(2D,2P) | -5080.0054174; Eh | ||||
30-May-2021 | /benchmarking/B3LYP_D3_6_311+G2d2p Nidppf2 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(2D,2P) | -8027.3362748; Eh |
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