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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Sep-2025 | /HFIP_mechanism sp_ts_methanol_formation | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -905.2815962; Eh | |||
 | 25-Sep-2025 | /side_reactions sp_ts_ketone_formation | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2TZVPP | -865.3663475; Eh | |||
 | 25-Sep-2025 | /side_reactions sp_I2 | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2TZVPP | -40.5401781; Eh | |||
 | 25-Sep-2025 | /side_reactions sp_I6 | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2TZVPP | -788.9409147; Eh | |||
 | 20-May-2025 | opt_²pent-TS_b | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | UB3LYP | DEF2SVP | -976.260579949; Eh | |||
 | 20-May-2025 | opt_²pent-TS_a | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | UB3LYP | DEF2SVP | -976.257473760; Eh | |||
 | 3-Feb-2025 | prod-biphbiph | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GEN | -925.7900082; Eh | |||
 | 3-Feb-2025 | prod-biphcyc | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GEN | -698.2754438; Eh | |||
 | 3-Feb-2025 | biph-radical | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ GEN | -462.8019372; Eh | |||
 | 25-Sep-2025 | /side_reactions ²R4a | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -788.567431155; Eh |
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- 294 Imine Condensation
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