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 | /noDisp/complexes sin-ioso3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -327.4623128; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-ncsconh35 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -919.2358413; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-nchmno3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -423.0538946; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-nchticl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1532.2970893; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes bpinconh35 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -682.265738308; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-nchpdph3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -564.5427597; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-ialcl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1634.8257441; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-ipdph3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -482.6490588; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes bpincro3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -566.815592279; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-iconh35 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -439.6343287; Eh |
Results 5851-5860 of 12842 (Search time: 0.005 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