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Energies of ions in water and nanopores within density functional theory
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41.For the recently devised TIP5P force field [M. W. Mahoney and W. L. Jorgensen, J. Chem. Phys. 112, 8910 (2000)]; however, this contribution is quite different from the more widely used SPC/E or TIP3P/TIP4P series.
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55.There have been recent controversies regarding whether the intrinsic ion hydration free energies should be reported with or without the correction (Refs. 56 and 57). This seems to amount to shifting from [Eq. (9)] to Eq. (1). The free energy change of taking an ion from vacuum, through the interface, into liquid, remains necessarily the same. However, this shift appears necessary for AIMD to ensure that reported AIMD ion energies are independent of whether core electrons are used. Note that, when using Ewald sums, “molecular” or “atomic” based definitions of bulk water charge distributions (Ref. 56) yield identical electrostatic potentials (Refs. 25 and 27).
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67.In reality, should be slightly larger than unity because of the polarizable molecules in the cell, even though they have a large HOMO-LUMO gap and their density is low. If the DFT , then according to Eq. (2), for both ions would be underestimated by . The assumption should not alter the difference between these .
70.At each cell size, the Eq. (8) correction is larger for in the condensed than the gas phase because hydrogen bonding alters the charge distributions.
72.Using quasi-chemical methods, GGA functionals have been shown to yield accurate hydration free energies. See S. B. Rempe, D. Asthagiri, and L. R. Pratt, Phys. Chem. Chem. Phys. 6, 1966 (2004)
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