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Enthalpy and Gibbs free energy differences for the reaction between methyl isocyanate and acetic acid.
| Complex | Toluene |
Water |
||
|---|---|---|---|---|
| Enthalpy ΔH [kJ mol−1] | Gibbs Free energy ΔG [kJ mol−1] | Enthalpy ΔH [kJ mol−1] |
Gibbs Free energy ΔG [kJ mol−1] | |
| aliphatic_iso_acid_pre complex T(57), W(58) | -23.94 | 9.46 | -22.93 | 10.17 |
| aliphatic_iso_acid TS1 T(59), W(60) | 16.99 | 67.05 | 21.48 | 71.68 |
| aliphatic_N-carbxyanhydride T(61), W(62) | -68.60 | -16.47 | -67.02 | -13.27 |
