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. Author manuscript; available in PMC: 2015 Nov 3.
Published in final edited form as: J Chem Theory Comput. 2014 Mar 11;10(3):1150–1163. doi: 10.1021/ct400988e

Table 4.

Ion-oxygen distances and coordination numbers of Na+ in water

Na1 Na2 Na3 Na4 Ref. 71 Ref 72 Ref 73
IOD (Å) 2.25 2.42 2.25 2.25 2.50 2.35 – 2.38 2.38
N(r) 5.6 5.90 5.60 5.90 6.20 NA 6.00

The table shows the position of the first peak of the g(r) (IOD) and the corresponding coordination number at that distance (N(r)) obtained from simulations Na1, Na2, Na3 and Na4. A qualitative comparison is made with data presented in references 74 (Jensen and Jorgensen), 75 (Joung et al.) and 76 (Gladich et al.).