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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
4-Jun-2018 | TS20-21F | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** | -2408.26727625; Eh | ||||
4-Jun-2018 | TS16-17F | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** | -2293.81262450; Eh | ||||
4-Jun-2018 | TS15-16F | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** | -2007.54779297; Eh | ||||
4-Jun-2018 | TS07-08F | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** | -2007.56202517; Eh | ||||
4-Jun-2018 | TS19-20F | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** | -2408.27243811; Eh | ||||
4-Jun-2018 | TSHTF | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** | -401.815075456; Eh | ||||
4-Jun-2018 | TS16-02F | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** | -1893.07106052; Eh | ||||
4-Jun-2018 | TS11-12F | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** | -802.564960176; Eh | ||||
4-Jun-2018 | TS02-01 | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** | -1606.81776816; Eh | ||||
4-Jun-2018 | TS11-12DMF | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** | -650.245134773; Eh |
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- 50 Iron
- 46 Amides
- 38 Arynes
- 38 C-H activation
- 38 DFT
- 38 Palladium
- 36 Density functional calculations
- 28 Hydrogenation
- 22 Amides reduction
- 22 Gaussian09
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