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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
21-Jun-2019 | /wB97X-D Prev | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LanL2DZ; 6-311G** | -1712.95522393; Eh | ||||
21-Jun-2019 | /wB97X-D Adduct | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LanL2DZ; 6-311G** | -1126.33012064; Eh | ||||
21-Jun-2019 | /wB97X-D React1 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G** | -383.639563336; Eh | ||||
21-Jun-2019 | /wB97X-D Int3_Ni_B_CCs | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LanL2DZ; 6-311G** | -1446.32901246; Eh | ||||
21-Jun-2019 | /wB97X-D Int3_Ni_B_OCs | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LanL2DZ; 6-311G** | -1446.27762638; 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 | /wB97X-D Int2_Ni_B2Cs | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LanL2DZ; 6-311G** | -1446.30424594; Eh | ||||
21-Jun-2019 | /wB97X-D CsBCO3 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LanL2DZ; 6-311G** | -695.086000714; Eh | ||||
21-Jun-2019 | /wB97X-D Cat_ | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LanL2DZ; 6-311G** | -1329.27629743; 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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- 194 Nickel
- 111 Benzofuran
- 111 Borylations
- 111 Diboron activation
- 111 Nickel Catalysis
- 83 Borylation
- 65 Aryl Halides
- 65 Boranes
- 65 Copper
- 18 Aryl Halide
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