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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
17-Jul-2019 | COD | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G** GEN | -312.015145030; Eh | ||||
17-Jul-2019 | NiCOD | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-311G** GEN | -793.391945770; Eh | ||||
17-Jul-2019 | Post-TS2-adduct-mono | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-311G** GEN | -2017.82202830; Eh | ||||
21-Jun-2019 | /wB97X-D PreProd_O_B | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LanL2DZ; 6-311G** | -1446.32805286; Eh | ||||
21-Jun-2019 | /wB97X-D B2pin2 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G** | -822.527328853; Eh | ||||
21-Jun-2019 | /wB97X-D Int-Ni | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LanL2DZ; 6-311G** | -1712.99761187; 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 | /wB97X-D Prev-model | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LanL2DZ; 6-311G** | -1014.99698831; Eh | ||||
21-Jun-2019 | /wB97X-D Int1-Ni | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LanL2DZ; 6-311G** | -1015.04707058; Eh | ||||
21-Jun-2019 | /wB97X-D Prev | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LanL2DZ; 6-311G** | -1712.95522393; Eh |
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- 40 Nickel
- 26 Benzofuran
- 26 Borylations
- 26 Diboron activation
- 26 Nickel Catalysis
- 14 Aryl Halide
- 14 Borylation