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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/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/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 | |||
![]() | 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 NidppfFcPPh2 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -7220.7515685; Eh | |||
![]() | 30-May-2021 | /reaction_profiles/PC6H4CF33 NiBrdppfPC6H4CF33+rad_oss | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -9697.5743441; Eh | |||
![]() | 30-May-2021 | /reaction_profiles/PC6H4CF33 NidppfPC6H4CF332 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -8860.5038503; Eh | |||
![]() | 30-May-2021 | /reaction_profiles/PPh3 NiBrRdppfPPh3_sqbp | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -8686.4892235; Eh | |||
![]() | 30-May-2021 | /reaction_profiles/PC6H4CF33 PC6H4CF33 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -2047.0209291; Eh |
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