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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-orhh2o5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -567.8486499; Eh | ||||
| 8-Nov-2018 | /water/complexes aq-oticl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1514.6131218; Eh | ||||
| 8-Nov-2018 | /water/complexes aq-pcl3cunh33 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -2088.8045996; Eh | ||||
| 8-Nov-2018 | /water/complexes aq-ohtame4piram | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -292.5590723; Eh | ||||
| 8-Nov-2018 | /water/complexes aq-ohrhh2o5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -568.2660762; Eh | ||||
| 8-Nov-2018 | /water/complexes aq-ohrush4 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1766.1735719; Eh | ||||
| 8-Nov-2018 | /water/complexes aq-orush4 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1765.6587185; Eh | ||||
| 8-Nov-2018 | /water/complexes aq-opdph3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -546.5193356; Eh | ||||
| 8-Nov-2018 | /water/complexes aq-opdhph32_nhc | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -890.1426602; Eh | ||||
| 8-Nov-2018 | /water/complexes aq-optf5singlete | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -694.2998623; Eh |
Results 2521-2530 of 12842 (Search time: 0.004 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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