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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 22-May-2018 | /1-phenylphospholane_oxide_+_H2SiPh2_in_toluene/Toluene_373K T6_H2SiPh2 | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | - | -1634.73708958; Eh | ||||
| 8-Nov-2018 | /water/complexes aq-nh3hgi2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -233.0853352; Eh | ||||
| 22-May-2018 | /1-phenylphospholane_oxide_+_H2SiPh2_in_toluene/Toluene_373K T2_H2SiPh2 | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | - | -1559.45399422; Eh | ||||
| 8-Nov-2018 | /water/complexes aq-nh3incl2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -978.8141485; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes ofenoptf5singlete | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -848.749523860; Eh | ||||
| 22-May-2018 | /1-phenylphospholane_oxide_+_H2SiPh2_in_toluene/Toluene_373K T3_H2SiPh2 | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | - | -1559.43417141; Eh | ||||
| 22-May-2018 | /1-phenylphospholane_oxide_+_HSiPh3_in_toluene T1_HSiPh3 | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | - | -1790.49408109; Eh | ||||
| 22-May-2018 | /1-phenylphospholane_oxide_+_HSiPh3_in_toluene T2_HSiPh3 | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | - | -1790.51389576; Eh | ||||
| 14-Jul-2015 | radicalP7_6 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-31g* | -236.226980960; Eh | ||||
| 22-May-2018 | /1-phenylphospholane_oxide_+_HSiPh3_in_toluene T3_HSiPh3 | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | - | -1790.49426179; 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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