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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_6_311+Gdp COD | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -311.8618736; 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/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/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 | ||||
30-May-2021 | /reaction_profiles/PC6H4CF33 NidppfPC6H4CF33BrR | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -9697.5981253; Eh | ||||
30-May-2021 | /reaction_profiles/FcPPh2 NidppfFcPPh2BrR | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -10104.8960823; Eh | ||||
30-May-2021 | /reaction_profiles/PPh3 NidppfPPh32 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -6838.2918755; Eh | ||||
30-May-2021 | /reaction_profiles/FcPPh2 FcPPh2 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -2454.3240349; Eh |
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- 69 Cross-coupling
- 69 Halides
- 69 Nickel
- 69 Reaction mechanisms
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- 69 Gaussian
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