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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-Aug-2019 | CuLBpin | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GEN | -911.434911245; Eh | ||||
30-Aug-2019 | TSiso-mono | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-311G** GEN | -962.117613816; Eh | ||||
30-Aug-2019 | CuLF | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GEN | -757.281742080; Eh | ||||
30-Aug-2019 | TSdirectransCuFBP | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-311G** GEN | -1362.85085869; Eh | ||||
30-Aug-2019 | TSdirectransCuPCs | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-311G** GEN | -1262.80245091; Eh | ||||
30-Aug-2019 | TSLCuBpinCs | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-311G** GEN | -1285.28414845; Eh | ||||
30-Aug-2019 | LCuBpinCs | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GEN | -931.255188751; Eh | ||||
30-Aug-2019 | TS-Cu-3-Bpin | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-311G** GEN | -1242.95140279; Eh | ||||
30-Aug-2019 | TS2-Cu-3-Bpin | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-311G** GEN | -1242.97006040; Eh | ||||
30-Aug-2019 | CuFBP_ | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GEN | -1031.28438940; Eh |
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- 65 Aryl Halides
- 65 Borylation
- 65 Nickel