Table 11a.
Percent errors of three parameter sets towards the experimental HFEs.a
| TIP3P | SPCE | TIP4PEW | TIP4P | |
|---|---|---|---|---|
| Be2+ | 0.0%(−4.4%)[−17.9%] | −0.2%(−4.4%)[−17.5%] | 0.1%(−7.0%)[−21.9%] | --(--)[−24.0%] |
| Cu2+ | 0.2%(−5.3%)[−17.7%] | 0.2%(−5.4%)[−17.7%] | 0.1%(−8.4%)[−21.2%] | --(--)[−23.3%] |
| Ni2+ | 0.0%(−5.3%)[−13.9%] | 0.0%(−5.2%)[−13.7%] | −0.2%(−8.6%)[−17.5%] | --(--)[−19.5%] |
| Pt2+ | −0.1%(−5.3%)[--] | 0.0%(−5.3%)[--] | −0.1%(−8.7%)[--] | --(--)[--] |
| Zn2+ | 0.0%(−5.4%)[−14.4%] | 0.0%(−5.5%)[−14.4%] | 0.0%(−8.5%)[−18.3%] | --(--)[−20.1%] |
| Co2+ | −0.2%(−5.4%)[−13.3%] | −0.2%(−5.6%)[−13.2%] | 0.2%(−8.9%)[−17.1%] | --(--)[−19.0%] |
| Pd2+ | 0.1%(−5.5%)[--] | 0.1%(−5.3%)[--] | −0.1%(−8.7%)[--] | --(--)[--] |
| Ag2+ | −0.2%(−5.6%)[--] | 0.1%(−5.7%)[--] | −0.1%(−9.1%)[--] | --(--)[--] |
| Cr2+ | −0.1%(−5.6%)[−8.9%] | −0.1%(−5.7%)[−8.8%] | 0.0%(−8.8%)[−12.9%] | --(--)[−15.0%] |
| Fe2+ | −0.1%(−5.7%)[−10.2%] | −0.1%(−5.6%)[−10.1%] | 0.1%(−9.0%)[−14.0%] | --(--)[−16.0%] |
| Mg2+ | 0.1%(−5.8%)[−8.5%] | 0.0%(−5.6%)[−8.4%] | −0.2%(−9.4%)[−12.5%] | --(--)[−14.5%] |
| V2+ | −0.1%(−5.8%)[−14.5%] | −0.1%(−5.7%)[−14.7%] | −0.1%(−9.3%)[−18.3%] | --(--)[−19.9%] |
| Mn2+ | −0.2%(−5.8%)[−10.7%] | 0.0%(−5.8%)[−10.8%] | −0.2%(−9.5%)[−14.5%] | --(--)[−16.4%] |
| Hg2+ | −0.2%(−5.8%)[−16.8%] | 0.0%(−5.8%)[−17.7%] | −0.2%(−9.5%)[−20.3%] | --(--)[−21.7%] |
| Cd2+ | 0.1%(−6.2%)[−12.8%] | −0.1%(−6.0%)[−13.3%] | 0.0%(−9.7%)[−16.7%] | --(--)[−18.2%] |
| Yb2+ | −0.2%(−7.0%)[--] | −0.2%(−7.1%)[--] | 0.1%(−11.3%)[--] | --(--)[--] |
| Ca2+ | 0.1%(−7.0%)[−4.8%] | 0.3%(−7.0%)[−5.3%] | 0.0%(−11.3%)[−8.5%] | --(--)[−10.1%] |
| Sn2+ | 0.1%(−7.0%)[−10.8%] | 0.1%(−6.9%)[−11.6%] | 0.0%(−11.1%)[−14.3%] | --(--)[−15.8%] |
| Pb2+ | 0.1%(−7.2%)[--] | −0.1%(−7.3%)[--] | −0.3%(−11.5%)[--] | --(--)[--] |
| Eu2+ | 0.1%(−7.6%)[--] | 0.0%(−7.8%)[--] | 0.0%(−12.2%)[--] | --(--)[--] |
| Sr2+ | 0.0%(−7.6%)[−4.7%] | 0.2%(−7.7%)[−5.5%] | −0.1%(−12.2%)[−8.5%] | --(--)[−9.7%] |
| Sm2+ | −0.1%(−7.8%)[--] | 0.0%(−7.9%)[--] | 0.1%(−12.3%)[--] | --(--)[--] |
| Ba2+ | 0.2%(−8.6%)[−3.5%] | 0.1%(−8.1%)[−4.6%] | 0.1%(−13.5%)[−7.3%] | --(--)[−8.5%] |
| Ra2+ | 0.2%(−8.6%)[--] | 0.1%(−8.1%)[--] | 0.1%(−13.5%)[--] | --(--)[--] |
| Average Value | 0.0%(−6.3%)[−11.5%] | 0.0%(−6.3%)[−11.7%] | 0.0%(−10.1%)[−15.2%] | --(--)[−17.0%] |
| Standard Deviation | 0.1%(1.1%)[4.5%] | 0.1%(1.1%)[4.3%] | 0.1%(1.8%)[4.5%] | --(--)[4.7%] |
a
The first values in the cells are for the HFE parameter set, the values in parentheses are for the CM parameter set while the ones in square brackets are for the IOD parameter set. Some values are shown as blank because we did not design IOD parameter set for some M(II) metal ions due to lack of the corresponding experimental values and we only design the IOD parameter set for TIP4P water model.