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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
17-Jul-2019 | Int1_1_mono | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-311G** GEN | -961.914571172; Eh | ||||
17-Jul-2019 | Fluorobenzene | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -331.465126634; Eh | ||||
17-Jul-2019 | Prev_TS2_adduct_mono | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-311G** GEN | -2017.81929564; Eh | ||||
17-Jul-2019 | NaFBOPh | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -862.448698432; Eh | ||||
17-Jul-2019 | adduct | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -1055.84111585; Eh | ||||
17-Jul-2019 | BnepBenzene | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -524.948316906; Eh | ||||
17-Jul-2019 | Cat | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-311G** GEN | -1091.53055854; Eh | ||||
17-Jul-2019 | TS2_adduct_mono | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | LANL2DZ 6-311G** GEN | -2017.78088217; Eh | ||||
17-Jul-2019 | phosphine | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -461.103298962; Eh | ||||
20-Aug-2019 | 2Int_trans_bis_2 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-311G** GEN | -1616.49341888; Eh |
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Subject
- 18 Aryl Halide
- 18 Borylation
- 18 Homogeneous catalysis
- 18 Nickel
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- 20 Gaussian
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- 20 RwB97XD