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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 8-Nov-2018 | /water/complexes aq-hticl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1439.7198762; Eh | ||||
| 8-Nov-2018 | /water/complexes aq-ik | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | sdd | -39.8881958; Eh | ||||
| 8-Nov-2018 | /water/complexes aq-ifecl3- | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1516.5083048; Eh | ||||
| 8-Nov-2018 | /water/complexes aq-hwco5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -634.6438874; Eh | ||||
| 8-Nov-2018 | /water/complexes aq-hetame4piram | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -219.4203982; Eh | ||||
| 8-Nov-2018 | /water/complexes aq-hrhh2o5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -493.0420189; Eh | ||||
| 8-Nov-2018 | /water/complexes aq-hptf5singlete | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -619.6016589; Eh | ||||
| 8-Nov-2018 | /water/complexes aq-heticl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1441.8329035; Eh | ||||
| 8-Nov-2018 | /water/complexes aq-icro3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -324.3598477; Eh | ||||
| 8-Nov-2018 | /water/complexes aq-heZrCl5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -2351.5067782; Eh |
Results 3261-3270 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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