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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
20-Nov-2021 | pyc4nh-oso32_aq | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G* SDD GENECP | -564.2588741; Eh | ||||
20-Nov-2021 | pyc4nh-pdhph32_aq | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G* SDD GENECP | -1063.008642; Eh | ||||
20-Nov-2021 | pyc4nh-zrcl5_aq | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G* SDD GENECP | -2596.8760925; Eh | ||||
20-Nov-2021 | pyc4nh-pdph3_aq | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G* SDD GENECP | -719.3845407; Eh | ||||
20-Nov-2021 | pyc4nh_aq | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G* GENECP | -248.2205917; Eh | ||||
20-Nov-2021 | simnet2-anti-pdhph32_aq | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G* SDD GENECP | -1199.4458534; Eh | ||||
20-Nov-2021 | simnh2-pdhph32_aq | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G* SDD GENECP | -1042.1757584; Eh | ||||
20-Nov-2021 | simnet2-anti-zrcl5_aq | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G* SDD GENECP | -2733.2997195; Eh | ||||
20-Nov-2021 | simnh2-zrcl5_aq | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G* SDD GENECP | -2576.0452497; Eh | ||||
20-Nov-2021 | simnet2-anti-incl2_aq | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G* SDD GENECP | -1306.961421; 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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