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. Author manuscript; available in PMC: 2013 May 1.
Published in final edited form as: J Comput Aided Mol Des. 2011 Dec 24;26(5):551–562. doi: 10.1007/s10822-011-9528-8

Table 2.

Changes in hydration free energy on adding a chlorine, or moving chlorines, for selected pairs of ethane derivatives. Shown are calculated and experimental hydration free energy changes, as well as the portion of the calculated change due to electrostatics (ΔΔGcalc,e) and the portion due to changing Lennard-Jones interactions (ΔΔGcalc,LJ). All calculated values are from the MP2/SCRF set.

Transformation ΔΔGexpt ΔΔGcalc ΔΔGcalc,e ΔΔGcalc,LJ
(a) graphic file with name nihms-441572-t0004.jpg −2.25 ± 0.14 −2.74 ± 0.01 −2.31 ± 0.01 −0.42 ± 0.01
(b) graphic file with name nihms-441572-t0005.jpg −0.49 ± 0.14 −0.32 ± 0.01 −0.08 ± 0.01 −0.24 ± 0.01
(C) graphic file with name nihms-441572-t0006.jpg − 1.09 ± 0.14 −0.34 ± 0.05 −0.06 ± 0.01 −0.29 ± 0.04
(d) graphic file with name nihms-441572-t0007.jpg −0.40 ±0.14 0.21 ± 0.05 0.40 ± 0.01 −0.20 ± 0.03
(e) graphic file with name nihms-441572-t0008.jpg −0.92 ±0.14 −1.00 ± 0.01 −0.81 ± 0.01 −0.19 ± 0.01
(f) graphic file with name nihms-441572-t0009.jpg 0.62 ±0.14 0.88 ± 0.01 1.0 ± 0.01 −0.14 ± 0.01
(g) graphic file with name nihms-441572-t0010.jpg −0.57 ± 0.14 0.87 ± 0.02 1.16 ± 0.01 −0.29 ± 0.02