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Comparison between experimental and theoretical values for ΔΔH‡, and ΔΔS‡ at 298 K.
| ΔΔH‡ (kcal mol-1) |
ΔΔS‡ (cal mol-1K-1) |
ΔΔG‡ (kcal mol-1 |
|
|---|---|---|---|
| Experimental | 2.0 ± 0.2 | 2.8 ± 0.7 | 1.2 ± 0.4 |
| Theoretical | 1.12 ± 0.07 | 1.4 ± 0.3 | 0.69 ± 0.03 |
Experimental values are taken from Table S3 in the Supporting Information, while theoretical values were obtained by using eqs. 8-9.
