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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 24-Feb-2020 | /PaperStructures/Adducts I_W | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | CC-PVTZ | -559.639118313; Eh | ||||
| 24-Feb-2020 | /PaperStructures/Adducts I_N_W_W | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | CC-PVTZ | -850.037095890; Eh | ||||
| 24-Feb-2020 | /PaperStructures/Adducts I_W_W_W | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | CC-PVTZ | -712.599349142; Eh | ||||
| 24-Feb-2020 | /PaperStructures/TS TS1 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | CC-PVTZ | -559.581410801; Eh | ||||
| 24-Feb-2020 | /PaperStructures/TS TS1W | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | CC-PVTZ | -636.091079011; Eh | ||||
| 24-Feb-2020 | /PaperStructures/TS TS2 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | CC-PVTZ | -559.563968031; Eh | ||||
| 24-Feb-2020 | /PaperStructures/TS TS2W | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | CC-PVTZ | -636.067008258; Eh | ||||
| 24-Feb-2020 | /PaperStructures/TS TS2N | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | CC-PVTZ | -773.501454343; Eh | ||||
| 24-Feb-2020 | /PaperStructures/TS TS1N | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | CC-PVTZ | -773.519736497; Eh | ||||
| 24-Feb-2020 | /PaperStructures/TS TS1WW | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | CC-PVTZ | -712.579697000; 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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