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Computational time for hydration free energy calculations using a single core of an Intel Xeon E5520 2.27GHz processor. For QM/MM corrections, M06-2X calculations were performed using the 6-31G* basis set and a (99, 590) grid.
| Time (CPU hours ) | |
|---|---|
| MM | 2,500 |
| Full QM/MM-NBB correction | 10,000–65,000 |
| MESS-E-QM/MM-NBB correction | 160–300 |
