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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Jul-2025 | B_m06 | Li, Yingzi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UM06 | GENECP | -3702.2718771; Eh | |||
 | 22-Jul-2025 | of_I-1e-sing_20250719144426 | Brandon, Laurence | Orca; 6.0.0; RELEASE | Geometry optimization Minimum | DFT | - | -5744.55211419458828; Eh | |||
 | 20-May-2025 | TDDFT_PhSO2I | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RPBEPBE; TD-FC | DEF2TZVP | -1077.5612642; Eh | |||
 | 20-May-2025 | TDDFT_cyclohexene | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RPBEPBE; TD-FC | DEF2TZVP | -234.4187472; Eh | |||
 | 20-May-2025 | TDDFT_pentene | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RPBEPBE; TD-FC | DEF2TZVP | -196.3320707; Eh | |||
 | 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_²cyc-II | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -1014.35821029; 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 | protonated_bromophthalimide | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -3086.38464158; Eh | |||
 | 20-May-2025 | triplet_EDA_complex | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -3847.60212611; Eh |
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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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