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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 9-Nov-2018 | /vacuum/complexes sih3-crh2o5trip | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -760.257717780; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-ch3-fecl2sextup | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1084.29804; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-ch3-ptf5singlete | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -658.5896273; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-brircoph32 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -917.5347483; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-ch3-ticl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1479.0427432; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-brZrCl5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -2361.9124407; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-clalcl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g* | -2083.6129326; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes sih3-cuch3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -528.623210434; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes pme3nipf33 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -2555.15154006; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes pme3agnhc | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -834.207659417; Eh |
Results 4921-4930 of 12842 (Search time: 0.005 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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