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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-D3 TS2_without_OPh_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -2010.18449618; Eh | |||
| 18-Apr-2017 | /B3LYP-D3 2Int-trans_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1616.84763650; Eh | |||
| 18-Apr-2017 | /B3LYP-D3 2Int-cis_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1616.85130599; Eh | |||
| 18-Apr-2017 | /B3LYP-D3 TS-iso2_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -1616.80718155; Eh | |||
| 18-Apr-2017 | /B3LYP-D3 TS3_mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -1155.61414531; Eh | |||
| 18-Apr-2017 | /B3LYP TS-iso1_mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -962.099590965; Eh | |||
| 18-Apr-2017 | /B3LYP-D3 adduct | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -1056.19135664; Eh | |||
| 18-Apr-2017 | /B3LYP-D3 B2nep2 | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -586.829933010; Eh |
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- 68 Boranes
- 68 borilation
- 68 Cross-coupling
- 68 Nickel
- 68 Reaction mechanisms
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