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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_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 | ||||
30-May-2021 | /benchmarking/CAM_B3LYP_6_311+Gdp dppf | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) GENECP | -3258.5522381; Eh | ||||
30-May-2021 | /benchmarking/CAM_B3LYP_D3_6_311+Gdp COD | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RCAM-B3LYP | 6-311+G(D,P) GENECP | -311.9417672; Eh | ||||
30-May-2021 | /benchmarking/M06_6_311+Gdp Nidppf2_open_BrCH2CH2Ph | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -10908.7069537; Eh | ||||
30-May-2021 | /benchmarking/B3LYP_D3BJ_6_311+Gdp NiCODdppf | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -5080.065996; Eh | ||||
30-May-2021 | /benchmarking/M06_6_311+Gdp Nidppf2_open | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -8024.5565888; Eh | ||||
30-May-2021 | /benchmarking/M06_6_311+Gdp NiCODdppf | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -5078.2884665; Eh | ||||
30-May-2021 | /benchmarking/B3LYP_6_311+G2d2p dppf | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(2D,2P) GENECP | -3259.3596515; Eh | ||||
30-May-2021 | /benchmarking/M06_6_311+Gdp Nidppf2 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -8024.5726442; Eh | ||||
30-May-2021 | /benchmarking/M06_6_311+Gdp PhCH2CH2Br | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -2884.1310384; Eh |
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- 2039 Homogeneous catalysis
- 1390 Reaction mechanisms
- 1089 Carbon dioxide fixation
- 807 Density functional calculations
- 723 Alcohols
- 701 Aluminum
- 701 Cyclic carbonates
- 701 Epoxy-alcohols
- 701 Glycidol
- 701 IR spectroscopy
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