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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_HATS_oss | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -8984.183938; Eh | ||||
30-May-2021 | /reaction_profiles/PMe3 NiBrdppfPMe3+rad_triplet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -8111.5758233; Eh | ||||
30-May-2021 | /reaction_profiles/PMe3 NiBrdppfPMe3+rad_oss | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -8111.5758176; Eh | ||||
30-May-2021 | /reaction_profiles/PMe3 NiBrdppfPMe3+rad_recomb_sqbp_t | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -8111.5537153; Eh | ||||
30-May-2021 | /reaction_profiles/PMe3 NiBrdppfPMe3+rad_recomb_sqbp_oss | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -8111.5767434; Eh | ||||
30-May-2021 | /reaction_profiles/PMe3 NiBrdppfPMe3+rad_recomb_tbp_oss | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -8111.5671882; Eh | ||||
30-May-2021 | /reaction_profiles/PMe3 NiBrdppfPMe3+rad_recomb_tbp_t | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -8111.5588429; Eh | ||||
30-May-2021 | /reaction_profiles/PCy3 NiBrdppfPCy3+rad_oss | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -8697.3543391; Eh | ||||
30-May-2021 | /reaction_profiles/PCy3 NiBrdppfPCy3+rad_triplet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -8697.3543088; Eh | ||||
30-May-2021 | /reaction_profiles/PCy3 NidppfPCy3_HATS_oss | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -8697.3298111; Eh |
Results 21-30 of 60 (Search time: 0.002 seconds).