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- W4322008963 abstract "The constant in the denominator amounts to an energy of59 meV at ambient temperature (298 K). The standardstate refers to an ideal 1 M solution consisting of reactantand product species interacting with the solvent but notwith each other.To date, the most accurate methods to calculatedissociation free energies are based on a thermodynamiccycle, resolving the free energy of the reaction in solutionin the free energy of the corresponding reaction in vacuumand the difference of the solvation free energies ofproducts and reactants computed using continuumrepresentations of the solvent. In this approach, theelectronic structure is commonly computed with densityfunctional theory (DFT)," @default.
- W4322008963 created "2023-02-26" @default.
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- W4322008963 date "2023-02-24" @default.
- W4322008963 modified "2023-09-25" @default.
- W4322008963 title "Acidity constants derived from molecular dynamics simulations using DFT" @default.
- W4322008963 doi "https://doi.org/10.31219/osf.io/5agjz" @default.
- W4322008963 hasPublicationYear "2023" @default.
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