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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-fenilfeco4axial | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -809.0230451; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-fenilrhh2o5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -723.8120164; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-fenilcro3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -544.4544294; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-feniloso3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -547.7116152; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-fenilwco5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -865.6204665; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-corush4 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1803.5158445; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-coalcl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g* | -1736.5586997; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes tiofenoptph3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -1015.58809670; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes tiofenosnme3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -675.908640481; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-fenilfecl2sextup | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1276.0398984; Eh |
Results 11231-11240 of 12354 (Search time: 0.008 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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