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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/CAM_B3LYP_D3BJ_6_311+Gdp NiCODdppf | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) GENECP | -5079.0438319; Eh | ||||
30-May-2021 | /benchmarking/CAM_B3LYP_D3BJ_6_311+Gdp Nidppf2 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) GENECP | -8025.7848002; Eh | ||||
30-May-2021 | /benchmarking/CAM_B3LYP_D3BJ_6_311+Gdp dppf | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) GENECP | -3258.655317; Eh | ||||
30-May-2021 | /benchmarking/CAM_B3LYP_D3_6_311+Gdp dppf | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) GENECP | -3258.61794; Eh | ||||
30-May-2021 | /benchmarking/CAM_B3LYP_D3BJ_6_311+Gdp COD | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) GENECP | -311.9466062; Eh | ||||
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 | ||||
30-May-2021 | /benchmarking/M06_6_311+Gdp COD | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -311.8618736; 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 |
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- 318 Halides
- 318 Nickel
- 318 Reaction mechanisms
- 182 Cross-coupling
- 136 Structure-activity relationships
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- 318 Gaussian