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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 ncsptph3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -953.725591645; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes nh3fecl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1561.26458332; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes ncshgi2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -667.629217302; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes cchsnme3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -199.876646686; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes nchsnme3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -216.332258231; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes cchptph3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -539.379278335; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes ncsaucn | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -719.836693378; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes icrh2o5triplete | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -480.455940951; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes cchfecl3-bai | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1581.48563878; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes nchincl2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1015.55255772; Eh |
Results 6111-6120 of 12842 (Search time: 0.007 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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