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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 10-Sep-2025 | /System_B_without_the_silyl_group Bd | Apaloo-Messan, Edmond | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1577.22032647; Eh | ||||
| 10-Sep-2025 | /System_B_without_the_silyl_group BTS2 | Apaloo-Messan, Edmond | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1887.16408829; Eh | ||||
| 10-Sep-2025 | /System_B_without_the_silyl_group Be | Apaloo-Messan, Edmond | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1887.18189014; Eh | ||||
| 10-Sep-2025 | /System_B_without_the_silyl_group Bc | Apaloo-Messan, Edmond | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1986.42752245; Eh | ||||
| 10-Sep-2025 | /System_B_without_the_silyl_group Ba | Apaloo-Messan, Edmond | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -872.754233927; Eh | ||||
| 25-Sep-2025 | /HFIP_mechanism I1a | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -452.481261048; Eh | ||||
| 25-Sep-2025 | /HFIP_mechanism ²R1b | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -556.464430567; Eh | ||||
| 25-Sep-2025 | /HFIP_mechanism I1b | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -555.867446908; Eh | ||||
| 25-Sep-2025 | /HFIP_mechanism 2h | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -567.303294387; Eh | ||||
| 25-Sep-2025 | /HFIP_mechanism 1a | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -556.674043057; Eh |
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- 294 Imine Condensation
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