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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/PC6H4F3 NidppfPC6H4F3 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -6100.0670723; Eh | ||||
30-May-2021 | /reaction_profiles/PMe3 NidppfPMe32 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -5688.5026721; Eh | ||||
30-May-2021 | /reaction_profiles/PC6H4F3 PC6H4F3 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -1333.642568; Eh | ||||
30-May-2021 | /reaction_profiles/PMe3 NiBrRdppfPMe3_sqbp | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -8111.5940213; Eh | ||||
30-May-2021 | /reaction_profiles/PMe3 NiBrRdppfPMe3_tbp | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -8111.5811798; Eh | ||||
1-Sep-2023 | 2a | Xie, Jiale | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | DEF2TZVP | -1455.4785947; Eh | ||||
30-May-2021 | /reaction_profiles/PCy3 NidppfPCy3BrR | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -8697.3632207; Eh | ||||
30-May-2021 | /reaction_profiles/PCy3 NidppfPCy3 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -5813.2210066; Eh | ||||
30-May-2021 | /reaction_profiles/NMe3 NidppfNMe3 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -4940.7838421; Eh | ||||
30-May-2021 | /reaction_profiles/PC6H4Me3 NidppfPC6H4Me32 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -7074.0641051; Eh |
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