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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 | CuLF | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GEN | -757.281742080; 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 | 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 | TSdirecttransI | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-311G** GEN | -793.336510929; Eh | |||
![]() | 30-Aug-2019 | CuIBpin | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GEN | -461.791925968; Eh | |||
![]() | 30-Aug-2019 | TS-Cu3 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-311G** GEN | -1088.80445535; Eh | |||
![]() | 30-Aug-2019 | CsCuIF | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GEN | -327.491016882; Eh | |||
![]() | 30-Aug-2019 | CuIF | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GEN | -307.631907640; Eh |
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- 96 Nickel
- 58 Aryl Halides
- 58 Boranes
- 58 Copper
- 38 Benzofuran
- 38 Diboron activation
- 38 Nickel catalysis