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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Aug-2019 | TSadductCu | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-311G** GEN | -1412.37641201; Eh | |||
| 30-Aug-2019 | TSpost | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-311G** GEN | -1697.35422489; Eh | |||
| 30-Aug-2019 | TS3 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-311G** GEN | -1577.46954819; Eh | |||
| 30-Aug-2019 | TSCuadduct | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-311G** GEN | -835.678594430; Eh | |||
| 30-Aug-2019 | TSpost2 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-311G** GEN | -1697.35425345; Eh | |||
| 30-Aug-2019 | TS2Cu | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-311G** GEN | -1905.03178197; Eh | |||
| 30-Aug-2019 | TSiso | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-311G** GEN | -1423.30755574; Eh | |||
| 30-Aug-2019 | TS1 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-311G** GEN | -1423.26370979; Eh | |||
| 30-Aug-2019 | TSadduct | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-311G** GEN | -1590.17720908; Eh | |||
| 30-Aug-2019 | TS_form_adduct_Cu | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-311G** GEN | -835.678513296; Eh |
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- 25 Aryl Halides
- 25 Borylation
- 25 Copper
- 25 Homogeneous catalysis
- 25 Nickel