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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-May-2021 | /reaction_profiles/PC6H4Me3 NidppfPC6H4Me3_HATS_oss | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -8804.3486582; Eh | ||||
30-May-2021 | /benchmarking/wB97X_D_6_311+Gdp NiCODdppf | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RwB97XD | 6-311+G(D,P) GENECP | -5079.2464923; Eh | ||||
30-May-2021 | /benchmarking/M06_6_311+Gdp NiBrHdppf | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -7341.0558337; Eh | ||||
30-May-2021 | /reaction_profiles/PC6H4Me3 NidppfPC6H4Me3BrR | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -8804.3780828; Eh | ||||
30-May-2021 | /reaction_profiles/PC6H4Me3 NidppfPC6H4Me3 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -5920.2289598; Eh | ||||
30-May-2021 | /benchmarking/M06_6_311+Gdp styrene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -309.4773324; Eh | ||||
30-May-2021 | /benchmarking/MN15_6_311+Gdp Nidppf2 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | - | 6-311+G(D,P) GENECP | -8024.0821745; Eh | ||||
30-May-2021 | /reaction_profiles/PC6H4Me3 NiBrdppfPC6H4Me3+rad_triplet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -8804.3687382; Eh | ||||
30-May-2021 | /benchmarking/M06_6_311+Gdp NiBrHdppfstyrene_isomer | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -7650.5434278; Eh | ||||
30-May-2021 | /benchmarking/DLPNO-CCSDT-cc-pVTZ Nidppf2 | Nelson, David | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVTZ; cc-pVTZ/C | -8002.78970376; Eh |
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- 470 Reaction mechanisms
- 322 Halides
- 322 Nickel
- 186 Cross-coupling
- 157 Oxidation
- 136 Structure-activity relationships
- 120 Copper
- 120 Hydrogen transfer
- 120 Nitrene
- 120 Silicon
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