Table 11b.
Percent errors of three parameter sets towards the experimental IOD values.a
| TIP3P | SPCE | TIP4PEW | TIP4P | |
|---|---|---|---|---|
| Be2+ | −31.7%(−27.5%)[−0.6%] | −31.1%(−26.9%)[−0.6%] | −47.9%(−29.9%)[0.6%] | ---(---)[0.6%] |
| Cu2+ | −22.7%(−10.9%)[−0.5%] | −22.3%(−10.0%)[−0.5%] | −25.6%(−10.9%)[0.5%] | ---(---)[0.0%] |
| Ni2+ | −19.9%(−6.8%)[−0.5%] | −19.4%(−6.8%)[−0.5%] | −22.3%(−7.3%)[0.5%] | ---(---)[0.5%] |
| Zn2+ | −20.1%(−7.7%)[−0.5%] | −19.6%(−6.7%)[−0.5%] | −23.0%(−7.2%)[0.5%] | ---(---)[0.5%] |
| Co2+ | −11.0%(−6.7%)[−0.5%] | −10.0%(−5.7%)[−0.5%] | −21.9%(−6.2%)[0.5%] | ---(---)[0.5%] |
| Cr2+ | −6.7%(−2.9%)[−0.5%] | −6.3%(−2.4%)[−0.5%] | −11.5%(−2.9%)[0.5%] | ---(---)[0.5%] |
| Fe2+ | −8.1%(−4.3%)[−0.5%] | −7.1%(−3.8%)[−0.5%] | −10.9%(−3.8%)[0.5%] | ---(---)[0.0%] |
| Mg2+ | −6.7%(−2.9%)[−0.5%] | −6.2%(−2.4%)[−0.5%] | −9.6%(−1.9%)[0.5%] | ---(---)[0.0%] |
| V2+ | −11.8%(−7.7%)[0.0%] | −11.3%(−7.2%)[−0.9%] | −14.0%(−7.2%)[0.5%] | ---(---)[2.3%] |
| Mn2+ | −8.2%(−4.6%)[−0.5%] | −8.2%(−4.1%)[−0.5%] | −10.5%(−3.7%)[0.5%] | ---(---)[1.4%] |
| Hg2+ | −16.6%(−13.3%)[0.0%] | −16.6%(−12.9%)[−0.4%] | −18.7%(−12.4%)[0.4%] | ---(---)[0.4%] |
| Cd2+ | −12.6%(−8.7%)[−0.4%] | −12.2%(−8.7%)[−0.9%] | −14.8%(−8.3%)[0.4%] | ---(---)[0.4%] |
| Ca2+ | −5.3%(1.2%)[−0.4%] | −6.1%(0.8%)[−0.4%] | −10.6%(2.8%)[0.4%] | ---(---)[0.0%] |
| Sn2+ | −9.9%(−4.2%)[−0.4%] | −11.1%(−4.6%)[−0.4%] | −14.9%(−3.1%)[0.4%] | ---(---)[0.4%] |
| Sr2+ | −4.5%(2.3%)[−0.4%] | −4.9%(1.5%)[−0.8%] | −6.8%(3.8%)[0.4%] | ---(---)[0.4%] |
| Ba2+ | −3.2%(3.9%)[−0.4%] | −3.9%(2.5%)[−0.4%] | −5.7%(6.0%)[0.4%] | ---(---)[0.4%] |
| Average Value | −12.4%(−6.3%)[−0.4%] | −12.3%(−6.1%)[−0.6%] | −16.8%(−5.8%)[0.5%] | ---(---)[0.5%] |
| Standard Deviation | 7.8%(7.3%)[0.2%] | 7.6%(6.9%)[0.2%] | 10.2%(8.2%)[0.1%] | ---(---)[0.6%] |
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. Because of limited experimental values, only 16 M(II) cations are shown in the Table.