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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 Int2-Ni-B | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1269.54295142; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 Int1-Ni | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1015.39415308; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 Adduct | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -812.003622612; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 Cs | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ | -19.7987647362; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 tetraBCs | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -657.862031635; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 Prev | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1015.34203034; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 Int2-Ni-BCs | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1289.42221503; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 Int2-Ni-O | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1289.37938943; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 Int3_Ni_B_C | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1269.55460524; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 Int2-Ni-B2 | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1269.55678018; Eh |
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- 27 Benzofuran
- 27 Borylation
- 27 Diboron activation
- 27 Nickel
- 27 Nickel catalysis