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 ncsagnhc | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -864.327413040; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes nchagnhc | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -466.496438519; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes nchcucn | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -383.670356008; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes iniph3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -525.631204380; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes cchcuch3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -314.080921900; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes cchcucn | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -367.068447388; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes fenilfecl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1736.42760821; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes hzrome3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -393.232527165; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes inipf33 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -2105.57034872; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes iagnhc | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -384.735067494; Eh |
Results 6121-6130 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