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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Aug-2020 | /Ni_dppf_aryl/NiBrdppf2_Phrad G16_SP_BB_Benzene_OpenShellSinglet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -10833.0711199; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_aryl/Nidppf2_HATS G16_SP_BB_Benzene_OpenShellSinglet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -10833.0640357; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_aryl/NiBrdppf2_Phrad G16_SP_BB_Benzene_Triplet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -10833.0802333; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_aryl/Ni_dppf_open_dppf_Ph_Br G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -10833.0902637; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_aryl/Nidppf2_HATS G16_SP_BB_Benzene_Triplet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -10833.0479431; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_aryl/Ni_dppf_open_dppf_BrPh G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -10833.0871328; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/NiCODdppf G16_SP_Benzene_BB_as_cation | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -5079.7829167; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/Nidppf2 G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -8027.2252504; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/NiCODdppf G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -5079.9368876; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/Ni_dppf_open-dppf+ G16_SP_BB_Benzene_as_neutral | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -8027.1884805; Eh |
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