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The data presented here are related to the research article entitled "Structural distortion induced enhancement in UV-C emitting properties of Pr3+-activated La-substituted yttrium phosphates (Y1- x La x PO4Pr3+)".Structures of neutral and protonated acetonitrile in the solvent phase are important to describe proton behavior and to calculate thermodynamic quantities related to the solvation of ions or molecules in acetonitrile. In this work, we provide data related to the calculation of the solvation free energy and enthalpy of the pro
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