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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
18-Apr-2017 | /B3LYP 2Int-trans_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1616.78208924; Eh | ||||
18-Apr-2017 | /B3LYP TS-iso2_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -1616.74586737; Eh | ||||
18-Apr-2017 | /B3LYP TS1_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -1423.22289427; Eh | ||||
18-Apr-2017 | /B3LYP BnepBenzene | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -525.130577758; Eh | ||||
18-Apr-2017 | /B3LYP TS2_without_OPh_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -2010.08629025; Eh | ||||
18-Apr-2017 | /B3LYP TS2_adduct_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -2479.40219673; Eh | ||||
18-Apr-2017 | /B3LYP Int2_2_mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1155.57808871; Eh | ||||
18-Apr-2017 | /B3LYP TS-iso1_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -1423.27042092; Eh | ||||
18-Apr-2017 | /B3LYP BnepOPh | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -600.416972998; Eh | ||||
18-Apr-2017 | /B3LYP 2Int-cis_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1616.78808928; Eh |
Results 31-40 of 404 (Search time: 0.002 seconds).
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Subject
- 206 Nickel
- 200 Homogeneous catalysis
- 130 Reaction mechanisms
- 126 Boranes
- 96 Borylation
- 80 Benzofuran
- 80 Diboron activation
- 68 Aryl
- 68 borilation
- 68 Cross-coupling
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- 404 Gaussian
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