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_alkyl/TS_HA_Nidppf_PhCH2CH2I G16_SP_BB_Benzene_triplet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -5089.5227613; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/TS_HA_Nidppf_PhCH2CH2I G16_SP_BB_Benzene_oss | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -5089.5370489; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/PhCH2CH2Cl_radanion G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -770.6793548; Eh | |||
 | 30-Sep-2020 | Fe(Lopen)(MeCN)2-doublet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D) GENECP | -1477.40562609; Eh | |||
 | 30-Sep-2020 | Fe(Lopen)(MeCN)2-quartet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D) GENECP | -1477.39184536; 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 | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/PhCH2CH2Br G16_SP_Benzene_BB_as_radanion | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -2884.5514018; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/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 | -5089.5618761; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/Ni_Cl_dppf_open-dppf_+_PhCH2CH2_rad G16_SP_BB_Benzene_oss | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -8797.8335958; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/Ni_I_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 | -8348.9964903; Eh |
Results 621-630 of 1468 (Search time: 0.002 seconds).
Discover
Subject
- 176 Homogeneous catalysis
- 113 Copper
- 104 Reaction mechanisms
- 90 DFT
- 78 allylation
- 78 cobalt catalysis
- 78 Diastereoselectivity
- 74 Hydrogen transfer
- 74 Nitrene
- 74 Silicon
- next >