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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-B2 | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1269.55678018; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 CsBCO3 | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -537.976513351; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 pseudoprod | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -174.395483779; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 tetraB | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-311G** | -637.995651822; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 Product | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-311G** | -484.626076741; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 React | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-311G** | -383.786142203; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 After_TS2 | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1827.40096556; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 Int1-Niiso2 | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1015.36798111; Eh | ||||
30-Aug-2019 | IntSal | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GEN | -1236.16689345; Eh | ||||
30-Aug-2019 | Intprev | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GEN | -1590.21582937; Eh |
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Subject
- 58 Aryl Halides
- 58 Boranes
- 58 Copper
- 38 Benzofuran
- 38 Diboron activation
- 38 Nickel catalysis