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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/BP86_D3BJ_6_311+Gdp NiCODdppf | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RBP86 | 6-311+G(D,P) GENECP | -5080.5436272; Eh | ||||
30-May-2021 | /benchmarking/BP86_D3BJ_6_311+Gdp Nidppf2 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RBP86 | 6-311+G(D,P) GENECP | -8028.1841296; Eh | ||||
30-May-2021 | /benchmarking/BP86_D3BJ_6_311+Gdp dppf | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RBP86 | 6-311+G(D,P) GENECP | -3259.7266785; Eh | ||||
30-May-2021 | /benchmarking/BP86_D3_6_311+Gdp dppf | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RBP86 | 6-311+G(D,P) GENECP | -3259.6427815; Eh | ||||
30-May-2021 | /benchmarking/CAM_B3LYP_6_311+Gdp COD | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) GENECP | -311.9309316; 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/BP86_D3BJ_6_311+Gdp COD | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RBP86 | 6-311+G(D,P) GENECP | -312.1398999; Eh | ||||
30-May-2021 | /benchmarking/CAM_B3LYP_D3_6_311+Gdp NiCODdppf | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) GENECP | -5078.9991918; Eh | ||||
30-May-2021 | /benchmarking/CAM_B3LYP_D3_6_311+Gdp Nidppf2 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) GENECP | -8025.6993856; Eh | ||||
30-May-2021 | /benchmarking/CAM_B3LYP_6_311+Gdp NiCODdppf | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) GENECP | -5078.8885139; Eh |
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- 182 Halides
- 182 Homogeneous catalysis
- 182 Reaction mechanisms
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