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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/PC6H4CF33 NidppfPC6H4CF33_HATS_oss | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -9697.565479; Eh | ||||
30-May-2021 | /reaction_profiles/PCy3 NiBrdppfPCy3+rad_recomb_sqbp_oss | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -8697.327228; Eh | ||||
30-May-2021 | /reaction_profiles/PPh3 NiBrdppfPPh3+rad_recomb_sqbp_t | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -8686.4346035; Eh | ||||
30-May-2021 | /reaction_profiles/FcPPh2 NidppfFcPPh2_HATS_triplet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -10104.8501926; Eh | ||||
30-May-2021 | /reaction_profiles/PPh3 NidppfPPh3_HATS_oss | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -8686.4571573; Eh | ||||
30-May-2021 | /reaction_profiles/PCy3 NiBrRdppfPCy3_sqbp | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -8697.3530122; Eh | ||||
30-May-2021 | /reaction_profiles/FcPPh2 NidppfFcPPh22 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -9675.0990464; Eh | ||||
30-May-2021 | /reaction_profiles/PC6H4CF33 NiBrdppfPC6H4CF33+rad_triplet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -9697.5835175; Eh | ||||
30-May-2021 | /reaction_profiles/FcPPh2 NidppfFcPPh2_HATS_oss | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -10104.8623129; Eh | ||||
30-May-2021 | /reaction_profiles/PPh3 NiBrdppfPPh3+rad_triplet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -8686.4826613; Eh |
Results 41-50 of 186 (Search time: 0.002 seconds).
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Subject
- 186 Halides
- 186 Homogeneous catalysis
- 186 Nickel
- 186 Reaction mechanisms
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Method
- 69 RM06
- 60 UM06
- 13 RB3LYP
- 12 RCAM-B3LYP
- 8 RBP86
- 4 DLPNO-CCSD(T)
- 4 RM06L
- 4 RwB97XD