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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_4-phenyl-1-butene | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2TZVPP | -388.4711319; Eh | |||
 | 20-May-2025 | sp_radical_CF3 | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -337.7156249; Eh | |||
 | 20-May-2025 | 8_wb97xd | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | GENECP | -2992.2737355; Eh | |||
 | 20-May-2025 | 9_b3lyp | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | -2992.97517188; Eh | |||
 | 20-May-2025 | 8_m062x | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | GENECP | -2991.564245; Eh | |||
 | 20-May-2025 | 8_bp86 | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | GENECP | -2993.15482; Eh | |||
 | 20-May-2025 | 8_dplno | Arranz, Isabel | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVP; AutoAux | -2977.15453367; Eh | |||
 | 20-May-2025 | 8_m06 | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | GENECP | -2991.5110817; Eh | |||
 | 20-May-2025 | 8_bmk | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBMK | GENECP | -2988.9606563; Eh | |||
 | 20-May-2025 | PhI_wb97xd | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | GENECP | -529.4239455; Eh |
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- 748 Reaction mechanisms
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- 684 Homogeneous catalysis
- 529 Copper
- 372 Cross-coupling
- 327 Photocatalysis
- 322 Halides
- 322 Nickel
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- 294 Imine Condensation
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