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. Author manuscript; available in PMC: 2009 Oct 21.
Published in final edited form as: J Chem Theory Comput. 2009 Jun 9;5(6):1462–1473. doi: 10.1021/ct900078k

Table 1.

Orientational Shannon entropies of the five water models

water models S[t1,t2] S[t11] S[t12] S12] S[t1] S1]
Shell1 TIP4P −1.33 −1.21 −1.15 −1.02 −0.34 −0.29
SPC −1.67 −1.28 −1.24 −0.89 −0.50 −0.27
TIP3P −1.65 −1.16 −1.14 −0.74 −0.47 −0.23
SPC/E −1.70 −1.32 −1.29 −0.94 −0.51 −0.29
TIP4P-Ew −1.44 −1.29 −1.23 −1.05 −0.39 −0.30
Shell2 TIP4P −0.59 −0.44 −0.46 −0.38 −0.10 −0.10
SPC −0.69 −0.42 −0.46 −0.30 −0.11 −0.09
TIP3P −0.60 −0.29 −0.34 −0.18 −0.09 −0.06
SPC/E −0.71 −0.46 −0.50 −0.33 −0.13 −0.10
TIP4P-Ew −0.68 −0.51 −0.53 −0.38 −0.12 −0.12
Shell3 TIP4P −0.010 −0.007 −0.002 −0.003 −0.001 −0.000
SPC −0.014 −0.007 −0.005 −0.001 −0.002 −0.000
TIP3P −0.015 −0.003 −0.003 −0.001 −0.002 −0.000
SPC/E −0.013 −0.007 −0.005 −0.003 −0.001 −0.000
TIP4P-Ew −0.012 −0.007 −0.004 −0.001 −0.001 −0.000

Note: t=π2(cos(θ)+1), all these entropies are unitless.