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Summary of target data for the derivation of ion parameters. M/X denotes cation/anion.
| System | Comment | Properties |
|---|---|---|
| Ion-water dimer | M + H2O, X + H2O | Total interaction energy Energy components |
| Ion-water cluster | M + (H2O)n, X + (H2O)n, 2 ≤ n ≤ 6 | Total interaction energy |
| Ion pair | M-X, M-M, X-X | Total interaction energy Energy components |
| Ion trimer | M-X-M | Total interaction energy |
| Salt crystal | Salts containing Na and/or Cl; face centered cubic or primitive cubic cell |
Lattice energy/length |
