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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
29-Sep-2017 | 6minor_tbu_solv | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UwB97XD | lanl2dz; 6-31+g(d) | -4183.37587338; Eh | ||||
29-Sep-2017 | 2_tbu_solv | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | lanl2dz; 6-31+g(d) | -2325.04668145; Eh | ||||
29-Sep-2017 | 5_d_gas | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | lanl2dz; 6-31+g(d) | -2450.24885820; Eh | ||||
16-Jul-2018 | OAcH | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -229.086275769; Eh | ||||
29-Sep-2017 | 7major_tbu_gas | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | lanl2dz; 6-31+g(d) | -3868.70255562; Eh | ||||
29-Sep-2017 | 6major_tbu_solv | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UwB97XD | lanl2dz; 6-31+g(d) | -4183.38024263; Eh | ||||
29-Sep-2017 | TSminor_e_solv | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UwB97XD | lanl2dz; 6-31+g(d) | -3541.76919073; Eh | ||||
29-Sep-2017 | 7minor_tbu_solv | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | lanl2dz; 6-31+g(d) | -4183.24481518; Eh | ||||
29-Sep-2017 | 5_tbu_solv | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | lanl2dz; 6-31+g(d) | -2764.74471620; Eh | ||||
29-Sep-2017 | TSmajor_d_solv | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UwB97XD | lanl2dz; 6-31+g(d) | -4647.77621153; Eh |
Results 41-50 of 5658 (Search time: 0.003 seconds).
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Subject
- 570 Homogeneous catalysis
- 461 Reaction mechanisms
- 318 Halides
- 318 Nickel
- 250 Copper
- 193 Oxidation
- 182 Cross-coupling
- 180 Density functional calculations
- 156 Palladium
- 136 Structure-activity relationships
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Program name
- 5655 Gaussian