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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_cyclohexene | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2TZVPP | -234.770122; Eh | |||
 | 20-May-2025 | opt_pentene | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -196.415168876; Eh | |||
 | 20-May-2025 | sp_pentene | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2TZVPP | -196.639537; 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 | sp_radical_interm_CF3_4-phenyl-1-butene | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -726.2463324; Eh | |||
 | 20-May-2025 | sp_CF3SO2_anion | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -886.4604057; Eh | |||
 | 20-May-2025 | sp_triplet_EDA_complex_chloro_trifluoromethylation | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -1735.1472719; Eh | |||
 | 20-May-2025 | sp_radical_intermediate_Cl_4-phenyl-1-butene | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -848.6779206; Eh | |||
 | 20-May-2025 | TDDFT_EDA_complex | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RPBEPBE; TD-FC | DEF2TZVP | -3847.5583148; Eh |
Results 11881-11890 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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