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Comparison of approximate activation Gibbs free energies (ΔGǂrot) calculated with BP86+D3 and DLPNO-CCSD(T) methods for the E to Z rotations around C9-C10, C11-C12 and C13-C14 double bonds that lead to 9-cis, 11-cis and 13-cis 1a isomers, respectively, catalyzed by complexes 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 | 34.7 | 31.7 | 32.5 | 37.7 | 26.5 | 23.8 |
| DLPNO-CCSD(T) | 46.2 | 45.2 | 49.2 | 52.1 | 32.5 | 41.7 |
