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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-May-2025 | sp_radical_bromo | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -2574.1449546; Eh | |||
 | 20-May-2025 | product | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -3299.35564553; Eh | |||
 | 20-May-2025 | sp_BF4_anion | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2TZVPP | -424.6855154; Eh | |||
 | 20-May-2025 | SO2 | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -548.364407574; Eh | |||
 | 20-May-2025 | ts_radical_CF3_addition_4-phenyl-1-butene | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | UB3LYP | DEF2SVP | -725.352686189; Eh | |||
 | 20-May-2025 | sp_protonated_bromophthalimide | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2TZVPP | -3087.2707937; Eh | |||
 | 20-May-2025 | sp_triplet_EDA_complex | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -3849.1146769; Eh | |||
 | 20-May-2025 | sp_N_bromophthalimide | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2TZVPP | -3086.8909626; Eh | |||
 | 20-May-2025 | sp_EDA_complex | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2TZVPP | -3849.1620418; Eh | |||
 | 20-May-2025 | sp_product | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2TZVPP | -3300.501662; Eh |
Results 11771-11780 of 12842 (Search time: 0.008 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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