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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-h2k_new | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -29.3266957; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-swco5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1032.1039552; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-sticl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1837.4836192; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-smno3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -728.2645845; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-fenilomeZrCl5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -2694.6257798; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-fhgi2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -276.4145967; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-fenilomerhh2o5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -838.3430246; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-fenilomeptf5singlete | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -964.8696388; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-fenilomerush4 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -2036.4170894; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-fenilomeircoph32 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1250.2680772; 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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