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Comparison of computationally evaluated Gibbs free energies (ΔG‡) of the studied reactions obtained using various theoretical methods
| Reaction | ΔG‡(kJ/mol) | |||
|---|---|---|---|---|
| HF | M06-2X | B2PLYP-D3 | B3LYP-D3 | |
| HNO+MES− → MeSNHO− | 125.0 | 26.7 | 12.7 | 11.7 |
| HNO+MESH → MeSNHOH | 257.1 | 163.3 | 158.2 | 159.8 |
| CH2O+MeS− → MeSCH2O− | 101.4 | 29.8 | 28.0 | –a |
| MeSNHO− → HNO+MeS− | 45.4 | 16.6 | 3.3 | 2.1 |
| MeSNHOH → HNO+MeSH | 245.5 | 204.9 | 187.4 | 187.6 |
| MeSCH2O− → CH2O+MeS− | 0.2 | 1.6 | 0.8 | – |
aLack of data due to no transition state found
