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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-h2hgi2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -177.6372888; 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-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-fenilomenbnh24 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -627.0824653; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-fenilomemosh3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1610.8273151; Eh | ||||
| 3-Oct-2019 | water_sp2_ts_pdpme32_c_transnoulliu_fromDMF | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | - | 6-31+G(D,P) SDD | -3853.28384252; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-fenilomeaucl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1862.7105923; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-clhgi2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -636.8005116; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-shznch3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -665.8830361; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-faucl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1616.3769399; Eh |
Results 11591-11600 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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