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Comparison of Gibbs free energies (ΔGE/Z) and approximate activation Gibbs free energies (ΔGǂE/Z) calculated with BP86+D3 and DLPNO-CCSD(T) methods for the E to Z isomerization process that takes place around three key double bonds of 1a. All data in kcal/mol.
| C9-C10 | C11-C12 | C13-C14 | ||||
|---|---|---|---|---|---|---|
| ΔGE/Z | ΔGǂE/Z | ΔGE/Z | ΔGǂE/Z | ΔGE/Z | ΔGǂE/Z | |
| BP86+D3 | 0.4 | 31.0 | 4.1 | 30.1 | 0.6 | 26.4 |
| DLPNO-CCSD(T) | 0.0 | 33.3 | 5.0 | 32.0 | 0.5 | 28.0 |
