Skip to main content

View full-text article in PMC

. 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 4.

The simulated and the predicted electrostatic energies of ions interacting with water. Unit is in kcal/mol.

Ions	L=4.8 nm	L=19.2 nm
Ions	Sim U_elec	Sim U_elec	Pre U_elec
Li⁺	−210.93	−229.12	−229.12
Na⁺	−180.03	−196.27	−194.74
K⁺	−145.14	−158.45	−159.86
Rb⁺	−128.85	−141.99	−143.56
Cs⁺	−115.22	−130.90	−129.94
F⁻	−218.38	−233.12	−233.10
Cl⁻	−172.63	−184.38	−187.34
Br⁻	−154.40	−170.35	−169.12
I⁻	−139.13	−153.33	−153.84
Ca²⁺	−642.86	−699.28	−701.80
Mg²⁺	−724.54	−776.62	−783.48