Table A2. Absolute solvation energy of a water molecule in liquid hexadecane.
Model | Elec. | Disp. | Rep. | Total |
---|---|---|---|---|
mTIP3P | −0.22 ± 0.04 | −3.40 ± 0.06 | 4.80 ± 0.43 | 1.18 ± 0.53 |
TIP3P-FB | −0.24 ± 0.02 | −3.33 ± 0.09 | 4.69 ± 0.52 | 1.12 ± 0.63 |
TIP4P-FB | −0.23 ± 0.03 | −3.59 ± 0.14 | 4.78 ± 0.43 | 0.96 ± 0.60 |
Note:
Values are in kcal/mol.