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| Collection Name |
|---|
| C(sp2)–H Arylation |
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 23-Jul-2026 | 43-Mes-CSHCO3-D | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | AsymmetricIEFPCM | 6-31G* GENECP | -634.121511198; Eh | ||||
| 23-Jul-2026 | 41-PhMeO-f-CD3 | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevA.03 | Single point Minimum | AsymmetricIEFPCM; m06 | 6-31G* GEN | -384.616318520; Eh | ||||
| 23-Jul-2026 | 38-c9N | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | AsymmetricI | 6-31G* GENECP | -1649.41220442; Eh | ||||
| 23-Jul-2026 | 45-Ph-5DMeO | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevA.03 | Single point Minimum | AsymmetricIEFPCM; m06 | 6-31G* GEN | -384.616318520; Eh | ||||
| 23-Jul-2026 | 05-TS_LS | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | - | 6-31G* GENECP | -1700.04853993; Eh | ||||
| 23-Jul-2026 | 23-TS_c1-c2N | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | - | 6-31G* GENECP | -1680.75343139; Eh | ||||
| 23-Jul-2026 | 36-TS_c9N-c7N | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | - | 6-31G* GENECP | -1649.38706561; Eh | ||||
| 23-Jul-2026 | 37-TS_c2N-c9N | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | - | 6-31G* GENECP | -1649.40823704; Eh |
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- 748 Reaction mechanisms
- 705 Density functional calculations
- 684 Homogeneous catalysis
- 529 Copper
- 372 Cross-coupling
- 327 Photocatalysis
- 322 Halides
- 322 Nickel
- 310 C-H activation
- 294 Imine Condensation
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