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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 TS4after2 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1446.79026117; Eh | ||||
21-Jun-2019 | /Pinacolato TS4-after | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1446.79207287; 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 benzofuran2 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-311G** | -383.762669728; Eh | ||||
21-Jun-2019 | /Pinacolato Prev_benzofuran2 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1713.56545359; Eh | ||||
21-Jun-2019 | /Pinacolato TS1_benzofuran2 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -1713.52611512; Eh | ||||
17-Jul-2019 | COD | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G** GEN | -312.015145030; Eh | ||||
17-Jul-2019 | NiCOD | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-311G** GEN | -793.391945770; Eh | ||||
17-Jul-2019 | Post-TS2-adduct-mono | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-311G** GEN | -2017.82202830; Eh | ||||
21-Jun-2019 | /wB97X-D TS3CsB-C | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | LanL2DZ; 6-311G** | -1446.29430801; Eh |
Results 11-20 of 194 (Search time: 0.002 seconds).
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- 194 Nickel
- 111 Benzofuran
- 111 Borylations
- 111 Diboron activation
- 111 Nickel Catalysis
- 83 Borylation
- 65 Aryl Halides
- 65 Boranes
- 65 Copper
- 18 Aryl Halide
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