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. |
---|---|---|---|---|---|---|---|---|---|---|---|
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 | ||||
29-Sep-2017 | 9_tbu_solv | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UwB97XD | lanl2dz; 6-31+g(d) | -2764.57369999; Eh | ||||
29-Sep-2017 | TSminor_d_solv | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UwB97XD | lanl2dz; 6-31+g(d) | -4647.77025491; Eh | ||||
29-Sep-2017 | TSminor_Me | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UwB97XD | lanl2dz; 6-31+g(d) | -3947.49341775; Eh | ||||
29-Sep-2017 | TSminor_d_phenyl | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; wB97XD; UFF | lanl2dz; 6-31+g(d) | -3829.50736302; Eh | ||||
29-Sep-2017 | TSmajor_d_phenyl | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; wB97XD; UFF | lanl2dz; 6-31+g(d) | -3829.51572130; Eh | ||||
29-Sep-2017 | 9_Me | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UwB97XD | lanl2dz; 6-31+g(d) | -2528.74630347; Eh |
Results 21-30 of 570 (Search time: 0.002 seconds).
Discover
Subject
- 401 Reaction mechanisms
- 318 Halides
- 318 Nickel
- 182 Cross-coupling
- 153 Oxidation
- 136 Structure-activity relationships
- 94 C-C coupling
- 94 Palladium
- 75 Copper
- 75 Hydrogen transfer
- next >
Program name
- 569 Gaussian