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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
21-Jun-2019 | /B2O4(C2H4)2 TS4CsO_Bafter | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1289.45827704; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 tetraB2 | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -657.867856224; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 Prod | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -657.867856224; Eh | ||||
21-Jun-2019 | /Pinacolato Int2_Ni_B2Csbis | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1446.76316056; Eh | ||||
21-Jun-2019 | /Kioto Project After_TS2 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1827.40096556; Eh | ||||
21-Jun-2019 | /Kioto Project Int1-Niiso2 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1015.36798111; Eh | ||||
21-Jun-2019 | /RealCat Cat_ | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1329.73785248; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 Cat | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -631.524752920; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 Cs2CO3 | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -303.749524729; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 B2pin2 | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-311G** | -508.161166289; Eh |
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- 80 Benzofuran
- 80 Nickel
- 42 Borylations
- 42 Nickel Catalysis
- 38 Borylation
- 38 Nickel catalysis