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Comparison of Gibbs free energies (ΔGmono-complex) calculated with BP86+D3 and DLPNO-CCSD(T) methods for the catalyst + 1a → adduct + CH3CN reaction. The catalyst was chosen as species I or XV (see Figure 1). All values in kcal/mol.
| C9-C10 | C11-C12 | C13-C14 | ||||
|---|---|---|---|---|---|---|
| Pd(I) | Pt(XV) | Pd(I) | Pt(XV) | Pd(I) | Pt(XV) | |
| BP86+D3 | −6.3 | −2.1 | −0.4 | −2.9 | −2.2 | 1.6 |
| DLPNO-CCSD(T) | −1.8 | −1.4 | −2.4 | −2.7 | 3.3 | 2.5 |
