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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 9-Nov-2018 | /noDisp/complexes sin-coptf5singlete | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -732.0536097; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-frhh2o5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -591.9770696; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-fnbnh24 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -380.8329691; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-fcro3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -412.6978798; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-fZrCl5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -2448.3809682; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-h2oircoph32 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -980.3032279; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-h2oauph3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -555.1497565; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-fenilalcl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g* | -1854.9993665; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-fpdph3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -571.0183685; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes xeagnhc | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -388.575823664; Eh |
Results 5881-5890 of 12842 (Search time: 0.006 seconds).
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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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