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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 30-May-2021 | /benchmarking/B3LYP_D3BJ_6_311+Gdp dppf | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -3259.4997062; Eh | |||
![]() | 30-May-2021 | /benchmarking/B3LYP_D3_6_311+G2d2p NiCODdppf | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(2D,2P) | -5080.0054174; Eh | |||
![]() | 30-May-2021 | /benchmarking/B3LYP_D3_6_311+G2d2p COD | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(2D,2P) | -312.1550359; Eh | |||
![]() | 30-May-2021 | /benchmarking/B3LYP_6_311+G2d2p COD | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(2D,2P) | -312.1393201; Eh | |||
![]() | 30-May-2021 | /benchmarking/B3LYP_D3BJ_6_311+Gdp Nidppf2 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -8027.4468956; Eh | |||
![]() | 25-Aug-2020 | /Ni_dppf_alkyl_solv_opt/TS_3c_Nidppf_PhCH2CH2I G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -5089.5262312; Eh | |||
![]() | 25-Aug-2020 | /Ni_dppf_alkyl_solv_opt/Ni_CH2CH2Ph_Br_dppf G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -7652.3466178; Eh | |||
![]() | 25-Aug-2020 | /Ni_dppf_alkyl/TS_3c_Nidppf_PhCH2CH2Br G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -7652.2816457; Eh | |||
![]() | 25-Aug-2020 | /Ni_dppf_alkyl_solv_opt/Ni_dppf_ICH2CH2Ph G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -5089.5405705; Eh | |||
![]() | 25-Aug-2020 | /Ni_dppf_alkyl_solv_opt/COD G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -312.1423911; Eh |
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