. Author manuscript; available in PMC: 2019 Oct 9.

Published in final edited form as: J Chem Theory Comput. 2018 Sep 14;14(10):5290–5302. doi: 10.1021/acs.jctc.8b00604

Table 5.

The averaged $μ_{ex}^{min}$ , $μ_{ex}^{max}$ and HFE values predicted using PME GCMC simulations with finite box corrections. The unit is in kcal/mol. The finite box correction contribution is the difference between the HFEs calculated from PME GCMC simulations with and without finite box correction.

Ions	Corrected PME			Finite box
Ions	$μ_{ex}^{min}$	$μ_{ex}^{max}$	HFE	correction
Li⁺	−200.48±1.69	−43.61±1.53	−122.05±3.22	−15.29
Na⁺	−173.76±1.69	−34.75±0.93	−104.25±2.62	−15.39
K⁺	−139.72±1.77	−26.24±1.98	−82.98±3.75	−15.66
Rb⁺	−129.05±1.65	−22.33±1.46	−75.69±3.11	−14.49
Cs⁺	−115.60±2.02	−16.03±2.15	−65.81±4.17	−14.98
F⁻	−205.15±2.54	−43.78±1.64	−124.47±4.18	−15.63
Cl⁻	−167.77±1.38	−31.20±1.77	−99.49±3.15	−14.94
Br⁻	−151.53±1.47	−21.95±2.93	−86.74±4.40	−15.19
I⁻	−137.48±2.34	−10.31±3.09	−73.90±5.43	−15.13
Ca²⁺	−656.00±7.30	−125.67±3.74	−390.83±11.04	−65.93
Mg²⁺	−735.14±8.74	−143.28±2.45	−439.21±11.19	−62.65