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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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 | CsF | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GEN | -119.794953733; Eh | ||||
30-Aug-2019 | CuI | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ GEN | -207.600783720; Eh | ||||
30-Aug-2019 | TS2Cuafter | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GEN | -1905.04994877; Eh | ||||
30-Aug-2019 | tetraBCuI | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GEN | -681.563685170; Eh | ||||
30-Aug-2019 | TStransdirectCu | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-311G** GEN | -813.202405527; Eh | ||||
30-Aug-2019 | tetraBF2Cs | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GEN | -473.893575851; Eh | ||||
30-Aug-2019 | CsF-CuI | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GEN | -327.491121399; Eh | ||||
30-Aug-2019 | PrevTS2Cu | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GEN | -1905.04075903; Eh | ||||
30-Aug-2019 | TSLCuF | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-311G** GEN | -1385.32017405; Eh |
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Subject
- 58 Aryl Halides
- 58 Boranes
- 58 Borylation
- 58 Nickel
- 46 Hydrogen transfer
- 46 Nitrene
- 46 Silicon