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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 Int3_Ni_B_CCs | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1289.43315243; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 Int2-Ni-B2Cs | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1289.43109443; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 Int3_Ni_B_OCs | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1289.41307918; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 Int3Ni_B_CCs | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1289.45037701; Eh | ||||
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 | /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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- 27 Benzofuran
- 27 Borylation
- 27 Diboron activation
- 27 Nickel
- 27 Nickel catalysis