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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/POPh3 NidppfPOPh32 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -7289.7167518; Eh | |||
 | 30-May-2021 | /reaction_profiles/PCy3 NidppfPCy3_HATS_triplet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -8697.3185212; Eh | |||
 | 30-May-2021 | /reaction_profiles/NMe3 NidppfNMe3BrR | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -7824.9254843; Eh | |||
 | 30-May-2021 | /reaction_profiles/PC6H4OMe3 PC6H4OMe3 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -1379.4016986; Eh | |||
 | 30-May-2021 | /reaction_profiles/POPh3 POPh3 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -1261.6075054; Eh | |||
 | 30-May-2021 | /reaction_profiles/NMe3 NiBrdppfNMe3+rad_oss | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -7824.9305699; Eh | |||
 | 30-May-2021 | /reaction_profiles/NMe3 NiBrdppfNMe3+rad_trip | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -7824.9305422; Eh | |||
 | 30-May-2021 | /reaction_profiles/PCy3 PCy3 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -1046.7961407; Eh | |||
 | 30-May-2021 | /reaction_profiles/AsPh3 NiBrdppfAsPh3+rad_oss | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -10580.9002941; Eh | |||
 | 30-May-2021 | /reaction_profiles/POPh3 NiBrdppfPOPh3+rad_triplet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -8912.1773032; Eh |
Results 3921-3930 of 12842 (Search time: 0.005 seconds).
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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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