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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/M06_D3_6_311+Gdp COD | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -311.8640859; Eh | ||||
| 30-May-2021 | /benchmarking/M11_6_311+Gdp NiCODdppf | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | - | 6-311+G(D,P) GENECP | -5078.3432128; Eh | ||||
| 30-May-2021 | /benchmarking/M11_6_311+Gdp Nidppf2 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | - | 6-311+G(D,P) GENECP | -8024.7288448; Eh | ||||
| 30-May-2021 | /benchmarking/M06_6_311+Gdp TS_bH_elim | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -7650.5321124; Eh | ||||
| 30-May-2021 | /benchmarking/M06_6_311+Gdp NiBrHdppfstyrene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -7650.5476671; Eh | ||||
| 30-May-2021 | /benchmarking/M06_L_6_311+Gdp NiCODdppf | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06L | 6-311+G(D,P) GENECP | -5079.4442797; Eh | ||||
| 30-May-2021 | /benchmarking/M06_L_6_311+Gdp Nidppf2 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06L | 6-311+G(D,P) GENECP | -8026.4533814; Eh | ||||
| 30-May-2021 | /benchmarking/M06_D3_6_311+Gdp dppf | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -3258.1495041; Eh | ||||
| 30-May-2021 | /benchmarking/M06_L_6_311+Gdp dppf | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06L | 6-311+G(D,P) GENECP | -3259.0574076; Eh | ||||
| 30-May-2021 | /benchmarking/M06_L_6_311+Gdp COD | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06L | 6-311+G(D,P) GENECP | -312.0715822; Eh |
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- 748 Reaction mechanisms
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- 684 Homogeneous catalysis
- 529 Copper
- 372 Cross-coupling
- 327 Photocatalysis
- 322 Halides
- 322 Nickel
- 310 C-H activation
- 294 Imine Condensation
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