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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_aryl/Ni_dppf_open_dppf_e2PhBr G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -10833.0693878; Eh | ||||
25-Aug-2020 | /Ni_dppf_aryl/Nidppf_BrPh G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -7573.6379533; Eh | ||||
25-Aug-2020 | /Ni_dppf_aryl/NiBrPhdppf G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -7573.6937165; Eh | ||||
25-Aug-2020 | /Ni_dppf_aryl/PhBr G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -2805.8719946; Eh | ||||
30-May-2021 | /benchmarking/B3LYP_D3_6_311+Gdp dppf | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -3259.3991942; Eh | ||||
30-May-2021 | /benchmarking/B3LYP_D3BJ_6_311+Gdp dppf | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -3259.4997062; Eh |
Results 81-86 of 86 (Search time: 0.002 seconds).