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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/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_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 | ||||
| 30-May-2021 | /benchmarking/CAM_B3LYP_6_311+Gdp Nidppf2 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) GENECP | -8025.4975393; 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 | ||||
| 30-May-2021 | /benchmarking/B3LYP_D3_6_311+G2d2p dppf | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(2D,2P) GENECP | -3259.4537996; Eh |
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- 748 Reaction mechanisms
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- 294 Imine Condensation
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