Thermodynamic Study of Hydrolysis Reactions in Aqueous Solution from <i>Ab Initio</i> Potential and Molecular Dynamics Simulations

<table>Free energy curves for <svg height="11.3125" id="M63" style="vertical-align:-0.1092pt" version="1.1" viewbox="0 0 11.075 11.3125" width="11.075" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink">
<g transform="matrix(.017,0,0,-.017,.062,11.113)"><path d="M627 18l-10 -26q-79 6 -116 27t-69 76q-41 71 -71 138q-13 29 -27.5 39t-42.5 10h-46l-27 -145q-13 -74 -2.5 -88.5t78.5 -20.5l-6 -28h-271l5 28q66 6 82.5 21.5t30.5 87.5l71 387q12 66 2 78.5t-77 19.5l8 28h233q102 0 147 -29q65 -43 65 -129q0 -69 -45.5 -117
t-115.5 -72q40 -86 66 -133q39 -68 65 -101q28 -37 73 -51zM491 483q0 67 -33.5 101t-91.5 34q-35 0 -51 -10q-13 -8 -20 -48l-45 -245h49q71 0 113 28q79 52 79 140z" id="x1D445"></path></g>
</svg> and TS simulations of formamidine.</table>

Journal of Chemistry

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Figure 4

Figure 4: Thermodynamic Study of Hydrolysis Reactions in Aqueous Solution from <i>Ab Initio</i> Potential and Molecular Dynamics Simulations 

Journal of Chemistry

Thermodynamic Study of Hydrolysis Reactions in Aqueous Solution from Ab Initio Potential and Molecular Dynamics Simulations

Figure 4