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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-clnbnh24 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -741.1767464; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-cncunh33 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -459.701374; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes sih3-incl2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1213.69546122; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes sih3-hgi2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -467.870439522; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-ch3-cunh33 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -406.7657449; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-ch3-nbnh24 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -320.8192549; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-ch3-auph3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -518.8631567; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-brpdph3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -484.6055371; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-brticl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1452.5667735; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes sih3-aucl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -1807.86612457; 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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