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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_D3BJ_6_311+Gdp COD | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -312.1604942; 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/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 | -7652.2820627; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl_solv_opt/TS_3c_Nidppf_PhCH2CH2I G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -5089.5262312; 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 |
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