Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 9-Nov-2018 | /vacuum/complexes fenilclcro3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1004.06748281; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes chch2conh35 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -506.214905400; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes chch2rush4 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1768.25557794; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes fenilclpdhph32 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -1506.09371145; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes fenilclticl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -2130.39032126; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes fenilclk | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -719.542364105; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes chch2cunh33 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -444.864004749; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes fenilclfecl2sextup | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | UB3LYP | 6-31+g*; sdd | -1735.64725585; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes cchconh35 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -504.963859451; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes cchptf5singlete | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -695.434738314; Eh |
Results 5831-5840 of 12842 (Search time: 0.006 seconds).
Discover
Subject
- 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
- next >
Calculation type