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. Author manuscript; available in PMC: 2009 Jul 28.
Published in final edited form as: J Chem Phys. 2008 Jan 21;128(3):034501. doi: 10.1063/1.2815764

Table II.

Comparison of implicit and explicit solvent simulations for DME. The charge dependent dielectric model used corresponds to the parameters shown in Table I, while the implicit model uses s = 0.27.

Triads Gas Phase Explicit Implicit Implicit (with q-dependent dielectric model)
ttt 22.75 2.66 8.15 1.5
tgt 27.65 74.11 53.38 70.83
tgg 3.70 14.48 9.23 13.5
tg+g− 33.18 6.28 22.63 11.6
Hydrophobic 55.93 8.94 30.78 13.1
Hydrophillic 31.35 88.0 62.61 83.88