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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
6-Mar-2021 | A-TS3-8-H2 | Yin, Fangqian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | UM06L | 6-31G* GENECP | -1339.40993123; Eh | ||||
6-Mar-2021 | M-TS0-2-H2 | Yin, Fangqian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | UM06L | 6-31G* GENECP | -1416.82060875; Eh | ||||
6-Mar-2021 | M-TS0_-1-H2 | Yin, Fangqian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | UM06L | 6-31G* GENECP | -1416.81643360; Eh | ||||
6-Mar-2021 | N-TS0-2 | Yin, Fangqian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | UM06L | 6-31G* GENECP | -1494.24863584; Eh | ||||
6-Mar-2021 | A-TS0-1-H2 | Yin, Fangqian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | UM06L | 6-31G* GENECP | -1339.38953615; Eh | ||||
6-Mar-2021 | M-TS0-4-H2 | Yin, Fangqian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | UM06L | 6-31G* GENECP | -1416.81910406; Eh | ||||
6-Mar-2021 | N-TS1_-2-H2 | Yin, Fangqian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | UM06L | 6-31G* GENECP | -1495.44311440; Eh | ||||
6-Mar-2021 | A-TS0-3-H2 | Yin, Fangqian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | UM06L | 6-31G* GENECP | -1339.39017145; Eh | ||||
6-Mar-2021 | A-TS1-2-H2 | Yin, Fangqian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | UM06L | 6-31G* GENECP | -1339.40955501; Eh | ||||
6-Mar-2021 | A-TS5-6-H2 | Yin, Fangqian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | UM06L | 6-31G* GENECP | -1418.00374863; Eh |
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- 264 C-H activation
- 150 Palladium
- 133 Olefination
- 130 Density functional calculations
- 130 Homogeneous catalysis
- 112 Reaction mechanisms
- 104 Iron
- 100 Amides
- 88 Sodium
- 87 Rhodium
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