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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 9-Nov-2018 | /vacuum/complexes omeincl2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1037.54225195; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes omegacl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1498.08894056; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes omesnme3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -238.273759815; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes ohpdph3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -546.969404530; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes xefecl3-bai_newfix | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+g*; sdd | -1520.33857139; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes xeyh2o5_newfix | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+g*; sdd | -435.138668884; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes sih3-k_new | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+g*; sdd | -319.603266411; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes ofenozrome3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -622.479526712; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes omeagnhc | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -488.371858144; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes shnipf33 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -2492.90503472; Eh |
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- 748 Reaction mechanisms
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- 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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