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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 9-Nov-2018 | /water//water complexes aq-fenilfeco4axial | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -809.1083333; Eh | ||||
| 9-Nov-2018 | /water//water complexes aq-corhh2o5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -605.5437216; Eh | ||||
| 9-Nov-2018 | /water//water complexes aq-feniloso3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -547.8183986; Eh | ||||
| 9-Nov-2018 | /water//water complexes aq-fenilwco5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -865.7061636; Eh | ||||
| 9-Nov-2018 | /water//water complexes aq-fnbnh24 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -380.8549764; Eh | ||||
| 9-Nov-2018 | /water//water complexes aq-fcro3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -412.7867639; Eh | ||||
| 9-Nov-2018 | /water//water complexes aq-fenilptf5singlete | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -850.6703119; Eh | ||||
| 9-Nov-2018 | /water//water complexes aq-fenilticl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1670.8063025; Eh | ||||
| 9-Nov-2018 | /water//water complexes aq-fenilcro3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -544.5527503; Eh | ||||
| 9-Nov-2018 | /water//water complexes aq-fenilmno3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -561.6209774; Eh |
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- 748 Reaction mechanisms
- 705 Density functional calculations
- 684 Homogeneous catalysis
- 529 Copper
- 372 Cross-coupling
- 327 Photocatalysis
- 322 Halides
- 322 Nickel
- 310 C-H activation
- 294 Imine Condensation
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