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| ΔG
TS
|
|||
|---|---|---|---|
| Te | Se | S | |
| 1 | 8.1 | 13.5 | 19.3 |
| 2 | 5.6 | 10.0 | 14.4 |
| 2-H+ | 7.9 | 13.8 | 17.7 |
| 3 | 10.5 | 14.4 | 19.0 |
| 4 | 7.9 | 12.8 | 15.7 |
Transition state Gibbs free energies (in kcal mol–1) in H2O solution of the studied compounds, relative to the free solvated reactants (level of theory: COSMO-ZORA-M06/TZ2P-ae//COSMO-ZORA-OLYP/TZ2P).
