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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
26-Aug-2020 | TS2a | Deng, Chao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM06 | 6-31G** 6-31G* LANL2DZ GEN | -1469.65139115; Eh | ||||
26-Aug-2020 | TS9a | Deng, Chao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM06 | 6-31G** 6-31G* LANL2DZ GEN | -1469.63836448; Eh | ||||
26-Aug-2020 | TS2f | Deng, Chao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM06 | 6-31G** 6-31G* LANL2DZ GEN | -1469.63448955; Eh | ||||
9-Nov-2022 | /model TSA | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM062X | 6-31G(D) | -1218.69354335; Eh | ||||
9-Nov-2022 | /enamine/DCM TS3c_DCM | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM062X | 6-31G(D) | -1885.62267401; Eh | ||||
9-Nov-2022 | /enamine/DCM TS1c_DCM | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM062X | 6-31G(D) | -1885.62686009; Eh | ||||
9-Nov-2022 | /enamine/DCM TS2c_DCM | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM062X | 6-31G(D) | -1885.61798141; Eh | ||||
6-Mar-2021 | M-TS0-1 | Yin, Fangqian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | UM06L | 6-31G* GENECP | -1415.64263579; Eh | ||||
6-Mar-2021 | M-TS0-2 | Yin, Fangqian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | UM06L | 6-31G* GENECP | -1415.64178204; Eh | ||||
6-Mar-2021 | M-TS2_-3 | Yin, Fangqian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | UM06L | 6-31G* GENECP | -1415.62088337; 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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