Search
Add filters:
Use filters to refine the search results.
Item hits:
| 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/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_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_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/Ni_dppf_open-dppf+ G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -8027.0778331; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/Nidppf2+ G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -8027.1041514; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/Ni_Br_dppf_open-dppf_+_PhCH2CH2_rad G16_SP_BB_Benzene_triplet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -10911.7578712; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/Ni_Cl_dppf_open-dppf_+_PhCH2CH2_rad G16_SP_BB_Benzene_triplet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -8797.8335896; Eh |
Results 1-10 of 63 (Search time: 0.001 seconds).
Discover
Subject