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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/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/SbPh3 NidppfSbPh3_HATS_triplet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -8350.4759973; Eh | ||||
30-May-2021 | /reaction_profiles/SbPh3 NidppfSbPh3_HATS_oss | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -8350.4913827; Eh | ||||
30-May-2021 | /reaction_profiles/PC6H4OMe3 NidppfPC6H4OMe32 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -7525.2598034; Eh | ||||
30-May-2021 | /reaction_profiles/SbPh3 NidppfSbPh3BrR | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -8350.5153044; Eh | ||||
30-May-2021 | /reaction_profiles/SbPh3 NidppfSbPh3 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -5466.3718786; Eh | ||||
30-May-2021 | /reaction_profiles/SbPh3 SbPh3 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -699.9520144; Eh |
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