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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 23-Jul-2026 | 04-TS_c0-c1 | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | - | 6-31G* GENECP | -1296.09601693; Eh | ||||
| 23-Jul-2026 | 17-TS_c4A-c5A | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | AsymmetricI | 6-31G* GENECP | -1952.97526888; Eh | ||||
| 23-Jul-2026 | 15-TS_c3A-c4A | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | AsymmetricIEFPCM | 6-31G* GENECP | -1952.91800317; Eh | ||||
| 23-Jul-2026 | 21-TS_c6A-c0 | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | AsymmetricIEFPCM | 6-31G* GENECP | -2248.54415354; Eh | ||||
| 23-Jul-2026 | 18-c5A | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | AsymmetricIEFPCM | 6-31G* GENECP | -1953.00062356; Eh | ||||
| 23-Jul-2026 | 16-c4A | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | AsymmetricIEFPCM | 6-31G* GENECP | -1952.94704539; Eh | ||||
| 23-Jul-2026 | 14-c3A | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | AsymmetricI | 6-31G* GENECP | -1952.95789166; Eh | ||||
| 23-Jul-2026 | 20-c6A | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | AsymmetricIEFPCM | 6-31G* GENECP | -1668.78153540; Eh | ||||
| 23-Jul-2026 | 22-prod-3 | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | AsymmetricIEFPCM | 6-31G* GEN | -952.430259969; Eh | ||||
| 23-Jul-2026 | 29-TS_c3N-c4N-ortho | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | AsymmetricIEFPCM | 6-31G* GENECP | -1649.40384148; Eh |
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