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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 22-Jul-2025 | of_TS-1e-rev-CH-sing_20250722194500 | Brandon, Laurence | Orca; 6.0.0; RELEASE | Geometry optimization TS | DFT | - | -5827.71718739171865; Eh | |||
 | 20-May-2025 | TDDFT_EDA_cyclohexene_PhSO2I | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RPBEPBE; TD-FC | DEF2TZVP | -1311.9888711; Eh | |||
 | 20-May-2025 | TDDFT_EDA_pentene_PhSO2I | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RPBEPBE; TD-FC | DEF2TZVP | -1273.901528; Eh | |||
 | 20-May-2025 | opt_triplet_PhSO2I | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -1077.62064653; Eh | |||
 | 20-May-2025 | sp_triplet_PhSO2I | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -1078.2447233; Eh | |||
 | 20-May-2025 | opt_iodo_radical | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -297.771072728; Eh | |||
 | 20-May-2025 | EDA_complex_chloro_trifluoromethylation | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -1733.82851291; Eh | |||
 | 20-May-2025 | sp_radical_Br_interm_4-phenyl-1-butene | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -2962.6428504; Eh | |||
 | 20-May-2025 | sp_ts_SO2_release | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -3849.0969634; Eh | |||
 | 20-May-2025 | sp_CF3SO2Br | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2TZVPP | -3460.6834866; Eh |
Results 11981-11990 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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