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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 ohcuch3_2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -313.158027695; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes ph3aucl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -1859.57654327; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes osnme3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -198.369391920; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes ohincl2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -998.238716723; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes oznnh3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -358.880691531; Eh | ||||
| 8-Nov-2018 | /water/complexes aq-hepdhph32 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -817.61154; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes nh2k | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -84.2593967821; Eh | ||||
| 8-Nov-2018 | /water/complexes aq-cnpdph3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -564.1180302; Eh | ||||
| 8-Nov-2018 | /water/complexes aq-heircoph32 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -906.846672; Eh | ||||
| 8-Nov-2018 | /water/complexes aq-hek | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -31.1834729; Eh |
Results 4561-4570 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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