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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
21-Jun-2019 | /Pinacolato TS3CsB-C | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -1446.74892533; Eh | ||||
21-Jun-2019 | /Pinacolato TS4O_B | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -1446.76110483; Eh | ||||
21-Jun-2019 | /Pinacolato PreProd_O_B | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -1446.76110483; Eh | ||||
21-Jun-2019 | /Pinacolato TS2 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -2142.05039100; Eh | ||||
21-Jun-2019 | /Pinacolato TS4C_B | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -1446.74562497; Eh | ||||
21-Jun-2019 | /Pinacolato TS1_benzofuran2 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -1713.52611512; Eh | ||||
30-Sep-2021 | /Water/TS_water ch3ooh-br-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G* GENECP | -204.218252636; Eh | ||||
30-Sep-2021 | /Water/TS_water ch3ooh-cl-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -651.270498256; Eh | ||||
18-Apr-2017 | /B3LYP-D3 TS2_with_OPh_mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -1856.06191934; Eh | ||||
30-Sep-2021 | /Water/TS_water ch3ooh-oh-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -266.849277840; Eh |
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Subject
- 124 SN2
- 124 Transition states
- 75 Nickel
- 54 Boranes
- 53 Copper
- 48 Homogeneous catalysis
- 35 Imine Condensation
- 34 Borylation
- 33 Reaction mechanisms
- 30 Aryl
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