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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 h2spdph3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -870.504849225; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-pf3zncl3_newfix | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -2248.9943616; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-piridinaaucl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1764.723597; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-nhcincl2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1148.3832934; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-pcl3incl2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -2644.0828087; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-ph3aucl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1859.5675855; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-ncshgi2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -667.6227819; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-ofenofecl2sextup_new | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1274.1484016; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-oincl2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -997.6819115; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-saucl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1914.678012; Eh |
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- 748 Reaction mechanisms
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- 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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