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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 TS1_mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -962.035012493; Eh | ||||
18-Apr-2017 | /B3LYP-D3 TS_form_add | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | - | -1056.15983896; Eh | ||||
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 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 | ||||
30-Jan-2019 | /Solv_Opt/B3LYP/TS1 TS1 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-311G** | -1502.73921091; Eh | ||||
30-Jan-2019 | /Solv_Opt/B3LYP/TS3 TS3 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-311G** | -1691.38672781; Eh | ||||
30-Jan-2019 | /Solv_Opt/B3LYP/TS_isom TS_isom | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-311G** | -1691.38679517; Eh | ||||
30-Jan-2019 | /Solv_Opt/B3LYP/TS2 TS2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-311G** | -1691.38376731; Eh |
Results 31-40 of 86 (Search time: 0.002 seconds).
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Subject
- 75 Nickel
- 54 Boranes
- 48 Homogeneous catalysis
- 34 Borylation
- 33 Reaction mechanisms
- 30 Aryl
- 30 borilation
- 30 Cross-coupling
- 24 Aryl Halides
- 24 Copper
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