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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
19-Nov-2020 | TS4BEt2 | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RM06L | DEF2TZVP DEF2TZVP/W06 | -1710.19882199; Eh | ||||
27-Aug-2019 | Mo-ts-10-11 | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** GENECP | -2381.61995093; Eh | ||||
19-Nov-2020 | TS4BBn | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RM06L | DEF2TZVP DEF2TZVP/W06 | -1823.35744249; Eh | ||||
29-Oct-2019 | TS-H6PtW6O24(3e_3H) | Lang, Zhongling | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | UM06 | 6-31G(D) 6-31G(D,P) LANL2DZ GEN | -2337.21884799; Eh | ||||
29-Oct-2019 | TS-H6PtW6O24(4e_4H) | Lang, Zhongling | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | UM06 | 6-31G(D) 6-31G(D,P) LANL2DZ GEN | -2337.81787444; Eh | ||||
12-Nov-2019 | TS-4e-4H | Lang, Zhongling | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | UM06 | 6-31G(D) 6-31G(D,P) LANL2DZ GEN | -2337.81787444; Eh | ||||
12-Nov-2019 | TS-3e-3H | Lang, Zhongling | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | UM06 | 6-31G(D) 6-31G(D,P) LANL2DZ GEN | -2337.21884799; Eh | ||||
24-Jun-2019 | Mo-ts-3-5 | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** GENECP | -1825.91596462; Eh | ||||
24-Jun-2019 | Mo-ts-12-13 | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** GENECP | -2381.61995093; Eh | ||||
24-Jun-2019 | Fe-ts-12-13 | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** GENECP | -2123.23274107; Eh |
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- 267 C-H activation
- 153 Palladium
- 147 Density functional calculations
- 133 Homogeneous catalysis
- 133 Olefination
- 112 Reaction mechanisms
- 104 Iron
- 103 Sodium
- 100 Amides
- 87 Rhodium
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