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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/PC6H4OMe3 NiBrdppfPC6H4OMe3+rad_triplet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -9029.9661708; Eh | |||
 | 30-May-2021 | /reaction_profiles/PC6H4OMe3 NidppfPC6H4OMe3_HATS_oss | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -9029.9450532; Eh | |||
 | 30-May-2021 | /reaction_profiles/AsPh3 NidppfAsPh3_HATS_oss | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -10580.881219; Eh | |||
 | 30-May-2021 | /reaction_profiles/AsPh3 NiBrdppfAsPh3+rad_trip | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -10580.9002996; Eh | |||
 | 30-May-2021 | /reaction_profiles/AsPh3 AsPh3 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -2930.342451; Eh | |||
 | 30-May-2021 | /reaction_profiles/SbPh3 NiBrdppfSbPh3+rad_oss | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -8350.5096854; Eh | |||
 | 30-May-2021 | /reaction_profiles/SbPh3 NiBrdppfSbPh3+rad_triplet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -8350.5096503; Eh | |||
 | 30-May-2021 | /reaction_profiles/AsPh3 NidppfAsPh3BrR | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -10580.9038277; Eh | |||
 | 30-May-2021 | /reaction_profiles/SbPh3 NidppfSbPh32 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -6166.3781494; Eh | |||
 | 30-May-2021 | /reaction_profiles/AsPh3 NidppfAsPh3 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -7696.7642773; Eh |
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- 748 Reaction mechanisms
- 705 Density functional calculations
- 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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