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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/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/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/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_alkyl/Nidppf2 G16_SP_BB_Benzene_as_cation | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -8027.0848296; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl_solv_opt/NiIdppf_plus_PhCH2CH2_radical G16_SP_BB_Benzene_oss | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -5089.5623367; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl_solv_opt/NiIdppf_plus_PhCH2CH2_radical G16_SP_BB_Benzene_triplet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -5089.5623318; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl_solv_opt/TS_HA_Nidppf_PhCH2CH2Cl G16_SP_BB_Benzene_triplet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -5538.344538; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl_solv_opt/TS_HA_Nidppf_PhCH2CH2Cl G16_SP_BB_Benzene_oss | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -5538.3655393; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl_solv_opt/TS_HA_Nidppf_PhCH2CH2Br G16_SP_BB_Benzene_triplet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -7652.2756606; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl_solv_opt/TS_HA_Nidppf_PhCH2CH2Br G16_SP_BB_Benzene_oss | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -7652.2949918; Eh |
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