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Breakdown of interaction energies of Cu(I) ion and water molecule, in kcal/mol.
| Model | Non-Polar Electrostatics | Polar Electrostatics |
||
|---|---|---|---|---|
| Cu(I)…H2O | H2O monomer | van-der-Waals | ||
| OPLS2005with TIP3P water | −27.5 | − | − | 3.9 |
| OPLS2005with TIP4P water | −24.7 | − | − | 3.4 |
|
| ||||
| OPLS, refitted for TIP3P | −43.9 | − | − | 6.3 |
| OPLS, refitted for TIP4P | −39.9 | − | − | 5.6 |
|
| ||||
| PFF | −48.4 | −5.2 | −9.3 | 3.2 |
