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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | /HFIP_mechanism sp_I1a | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2TZVPP | -452.9995828; Eh | |||
 | 25-Sep-2025 | /HFIP_mechanism sp_I1b | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2TZVPP | -556.4793897; Eh | |||
 | 25-Sep-2025 | /HFIP_mechanism sp_2h | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2TZVPP | -567.95412; Eh | |||
 | 25-Sep-2025 | /HFIP_mechanism sp_1a | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2TZVPP | -557.2879842; Eh | |||
 | 25-Sep-2025 | /HFIP_mechanism sp_²R1a | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -568.1158992; Eh | |||
 | 25-Sep-2025 | /HFIP_mechanism sp_²R3a | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -789.4852848; Eh | |||
 | 25-Sep-2025 | /HFIP_mechanism sp_²R2a | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -115.1112031; Eh | |||
 | 20-May-2025 | sp_opt_²pent-TS_b | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -977.1008698; Eh | |||
 | 20-May-2025 | sp_opt_²pent-TS_a | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -977.0964716; Eh |
Results 11641-11650 of 12842 (Search time: 0.014 seconds).
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- 748 Reaction mechanisms
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- 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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