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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Jul-2025 | III_m062x | Li, Yingzi | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UM062X | DEF2TZVP | -235.1806282; Eh | |||
 | 20-May-2025 | opt_²cyc-II | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -1014.35821029; Eh | |||
 | 20-May-2025 | opt_cyc-III | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -1312.22393369; Eh | |||
 | 20-May-2025 | sp_cyc-III | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2TZVPP | -1313.1092455; Eh | |||
 | 20-May-2025 | ts_CF3_addition_to_internal_carbon_radical_interm_Cl_4-phenyl-1- | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | UB3LYP | DEF2SVP | -1185.37914280; Eh | |||
 | 20-May-2025 | radical_interm_CF3_internal_4-Ph-1-butene | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -725.417328941; Eh | |||
 | 20-May-2025 | radical_interm_CF3_4-phenyl-1-butene | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -725.412216763; Eh | |||
 | 20-May-2025 | EDA_complex | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -3847.63730447; Eh | |||
 | 20-May-2025 | CF3SO2Br | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -3459.58244141; Eh | |||
 | 20-May-2025 | CF3SO2_anion | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -885.682107231; Eh |
Results 11711-11720 of 12842 (Search time: 0.01 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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