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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 9-Nov-2018 | /noDisp/complexes sin-ohcunh33 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -442.6987931; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-nhcznch3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -493.0684959; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-ohptf5singlete | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -694.4954429; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes fenilno2k | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -464.466271016; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-nhcfecl2sextup | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1270.3838274; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-nh3feco4axial | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -633.8790617; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-nh3ptf5singlete | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -675.3067765; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes fenilno2conh35 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -864.379466262; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-nhcconh35 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -653.9576622; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-nhcoso3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -541.8451187; Eh |
Results 11681-11690 of 12354 (Search time: 0.008 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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