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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
11-Feb-2022 | TpBr3Cu_v1_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | DEF2TZVP DEF2QZVP GEN | -25505.5696242; Eh | ||||
29-Sep-2017 | TSmajor_e_solv | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UwB97XD | lanl2dz; 6-31+g(d) | -3541.77029945; Eh | ||||
11-Feb-2022 | TpBr3Cu_v2_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | DEF2TZVP DEF2QZVP GEN | -25505.5696124; Eh | ||||
29-Sep-2017 | TSminor_tbu_solv | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UwB97XD | lanl2dz; 6-31+g(d) | -4183.32222225; Eh | ||||
29-Sep-2017 | 4_tbu_solv | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | lanl2dz; 6-31+g(d) | -2765.21130896; Eh | ||||
29-Sep-2017 | 5_e_solv | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | lanl2dz; 6-31+g(d) | -2123.19469209; Eh | ||||
29-Sep-2017 | TSmajor_tbu_solv | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UwB97XD | lanl2dz; 6-31+g(d) | -4183.31638391; Eh | ||||
29-Sep-2017 | TSminor_c_phenyl | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; wB97XD; UFF | lanl2dz; 6-31+g(d) | -3829.50950985; Eh | ||||
29-Sep-2017 | 8_tbu_solv | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UwB97XD | lanl2dz; 6-31+g(d) | -2764.64878255; Eh | ||||
29-Sep-2017 | 5_d_solv | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | lanl2dz; 6-31+g(d) | -3229.20057104; Eh |
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Subject
- 569 Homogeneous catalysis
- 461 Reaction mechanisms
- 318 Halides
- 318 Nickel
- 250 Copper
- 192 Oxidation
- 182 Cross-coupling
- 180 Density functional calculations
- 155 Palladium
- 136 Structure-activity relationships
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