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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_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 | |||
 | 3-Feb-2025 | ts-srt-cycbiph | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ GEN | -3272.3979454; Eh | |||
 | 3-Feb-2025 | ts-srt-cyccyc | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ GEN | -3044.9158036; Eh | |||
 | 3-Feb-2025 | cyc-radical | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ GEN | -235.3149792; Eh |
Results 11801-11810 of 12948 (Search time: 0.009 seconds).
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- 748 Reaction mechanisms
- 705 Density functional calculations
- 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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