. 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 2.

Comparison of entropy results from the NN method and cell theory

EXP

TIP4P

TIP3P

SPC

SPC/E

TIP4P-Ew

S_{trans}^{(2)}

–

−3.15(3.14^a)

−2.99

−3.19

−3.33

S_{orient}^{(2)}

–

−10.52(9.10^a)

−8.58

−10.20

−11.53

−11.76

S_{ex}^{(2)}

–

−13.67(−12.2^a)

−11.57

−13.19

−14.72

−15.09

S_ex

−14.05^b

−14.32^c

−13.36^c

−14.01^c

−14.79^c

−14.99^c

Entropies in cal/mol K (e.u.).

data from Lazaridis⁶

data from Wagner⁴²

data from Henchman by cell theory⁴¹