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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 23-Jul-2026 | 27-c3N | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | AsymmetricI | 6-31G* GENECP | -1649.42607295; Eh | ||||
| 23-Jul-2026 | 24-c2N | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | AsymmetricI | 6-31G* GENECP | -1649.43016446; Eh | ||||
| 23-Jul-2026 | 31-TS_c3N-c4N-meta-mesitylene | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | - | 6-31G* GENECP | -1999.32448013; Eh | ||||
| 23-Jul-2026 | 28-TS_c3N-c4N-meta | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | - | 6-31G* GENECP | -1649.40274983; Eh | ||||
| 23-Jul-2026 | 30-TS_c3N-c4N-para | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | - | 6-31G* GENECP | -1649.40157271; Eh | ||||
| 23-Jul-2026 | 19-TS_c5A-c6A | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | - | 6-31G* GENECP | -1952.97514612; Eh | ||||
| 23-Jul-2026 | 25-TSc2N-c2A | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | - | 6-31G* GENECP | -1952.91861389; Eh | ||||
| 23-Jul-2026 | 26-TS_c2N-c3N | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | - | 6-31G* GENECP | -1649.41674409; Eh | ||||
| 23-Jul-2026 | 35-TS_c4A-c5A | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | AsymmetricIEFPCM | 6-31G* GENECP | -1952.92743048; Eh | ||||
| 23-Jul-2026 | 35-c7N | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | AsymmetricIEFPCM | 6-31G* GENECP | -1649.44733467; Eh |
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- 748 Reaction mechanisms
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