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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 21-Jun-2019 | /M062X Int3_Ni_B_OCs | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | LanL2DZ; 6-311G** | -1446.03253789; Eh | |||
![]() | 21-Jun-2019 | /Pinacolato CatNi2 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -2588.73128690; Eh | |||
![]() | 21-Jun-2019 | /M062X Int-Ni-pirrol | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | LanL2DZ; 6-311G** | -1692.93133972; Eh | |||
![]() | 21-Jun-2019 | /wB97X-D Product | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LanL2DZ; 6-311G** | -814.925707071; Eh | |||
![]() | 21-Jun-2019 | /RealCat TS1 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -1713.55522412; Eh | |||
![]() | 21-Jun-2019 | /M062X TS1-pirrol | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | LanL2DZ; 6-311G** | -1692.88917279; Eh | |||
![]() | 21-Jun-2019 | /Pinacolato After_borylation | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -2142.07325910; Eh | |||
![]() | 21-Jun-2019 | /wB97X-D TS2-model | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | LanL2DZ; 6-311G** | -2141.37418765; Eh | |||
![]() | 21-Jun-2019 | /M062X Int2_Ni_B2Cs | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | LanL2DZ; 6-311G** | -1446.05452244; Eh | |||
![]() | 21-Jun-2019 | /wB97X-D PrevN | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LanL2DZ; 6-311G** | -1693.11443553; Eh |
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Subject
- 194 Homogeneous catalysis
- 194 Nickel
- 111 Benzofuran
- 111 Borylations
- 111 Diboron activation
- 111 Nickel Catalysis
- 83 Borylation
- 65 Aryl Halides
- 65 Boranes
- 65 Copper
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