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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Feb-2024 | pdph32_water | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | - | 6-311+G* SDD | -2201.03341708; Eh | |||
 | 26-Feb-2024 | ch3pcl3-br-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G* GENECP | -1775.17296070; Eh | |||
 | 26-Feb-2024 | ch3cooch3-cch-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | - | 6-311+G(D) | -345.236219247; Eh | |||
 | 26-Feb-2024 | ch3pcl3-i-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G* GENECP | -1773.39731748; Eh | |||
 | 26-Feb-2024 | ch3i-ch3-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G* GENECP | -91.2675806051; Eh |
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Subject
- 569 Homogeneous catalysis
- 461 Reaction mechanisms
- 318 Halides
- 318 Nickel
- 250 Copper
- 192 Oxidation
- 182 Cross-coupling
- 180 Density functional calculations
- 155 Palladium
- 136 Structure-activity relationships
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