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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-sime3ptf5singlete | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1027.9795028; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-sime3hgi2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -585.8386814; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-sime3auph3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -888.2405183; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-scnhgi2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -667.6257913; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-sime3pdhph32 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1224.1110552; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-sime3fecl2sextup | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1453.6645824; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-sime3ircoph32 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1313.3686496; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-sime3alcl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g* | -2032.6097179; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes h2spdhph32 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1214.03902694; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-shincl2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1321.2118602; Eh |
Results 10991-11000 of 12354 (Search time: 0.009 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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