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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 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -6813.4480793; Eh | |||
![]() | 30-May-2021 | /reaction_profiles/PPh3 NidppfPPh3BrR | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -8686.4929248; Eh | |||
![]() | 30-May-2021 | /reaction_profiles/PMe3 NidppfPMe3 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -5227.4384167; Eh | |||
![]() | 30-May-2021 | /reaction_profiles/PC6H4F3 NidppfPC6H4F3_HATS_triplet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -8984.1739999; Eh | |||
![]() | 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/PC6H4F3 NidppfPC6H4F3BrR | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -8984.2168437; 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/PC6H4F3 NidppfPC6H4F32 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -7433.7415618; 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 |
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