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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 9-Nov-2018 | /water//water complexes aq-cntame4piram | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -309.5356297; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-h2rhh2o5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -492.6888942; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes imidazolticl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1665.15771974; Eh | ||||
| 9-Nov-2018 | /water//water complexes aq-cnfecl3- | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1597.889141; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-herhh2o5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -494.3886615; Eh | ||||
| 9-Nov-2018 | /water//water complexes aq-cnfecl2sextup | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1137.2687875; Eh | ||||
| 9-Nov-2018 | /water//water complexes aq-cnZrCl5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -2441.5983255; Eh | ||||
| 9-Nov-2018 | /water//water complexes aq-clznch3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -727.3447469; Eh | ||||
| 9-Nov-2018 | /water//water complexes aq-cnniph3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -607.1007239; Eh | ||||
| 9-Nov-2018 | /water//water complexes aq-closo3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -776.3361555; Eh |
Results 4141-4150 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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