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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_alkyl_solv_opt/NiCldppf_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 | -5538.399672; Eh | ||||
25-Aug-2020 | /Ni_dppf_alkyl/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 | -5538.3461682; Eh | ||||
25-Aug-2020 | /Ni_dppf_alkyl_solv_opt/NiCldppf_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 | -5538.3996647; Eh | ||||
25-Aug-2020 | /Ni_dppf_alkyl/TS_HA_Nidppfethene_PhCH2CH2Cl G16_SP_BB_Benzene_OpenShellSinglet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -5616.9958929; Eh | ||||
25-Aug-2020 | /Ni_dppf_alkyl/TS_HA_Nidppfethene_PhCH2CH2Cl G16_SP_BB_Benzene_Triplet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -5616.979181; Eh | ||||
25-Aug-2020 | /Ni_dppf_alkyl/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 | -7652.2775077; Eh | ||||
25-Aug-2020 | /Ni_dppf_alkyl/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 | -7652.2937488; Eh | ||||
25-Aug-2020 | /Ni_dppf_alkyl/PhCH2CH2Br_radanion G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -2884.6050427; Eh | ||||
25-Aug-2020 | /Ni_dppf_alkyl/TS_HA_Nidppf2_PhCH2CH2Br G16_SP_BB_Benzene_triplet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -10911.7167225; Eh | ||||
25-Aug-2020 | /Ni_dppf_alkyl/TS_HA_Nidppf2_PhCH2CH2Br G16_SP_BB_Benzene_oss | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -10911.7337171; Eh |
Results 41-50 of 63 (Search time: 0.001 seconds).