Skip to main content
. Author manuscript; available in PMC: 2019 Mar 12.
Published in final edited form as: J Chem Theory Comput. 2012 Jul 3;8(10):3650–3662. doi: 10.1021/ct300116r

Table 5.

Free Energy Differences (ΔΔAsolv) between Ethan-1-ol and Ethan-2-ol in Explicit Solvent in Kilocalories Per Mole

ΔΔAsolv
LD −0.04 ± 0.05
SGLDall −0.03 ± 0.04
SGLDEtOH 0.02 ± 0.03
SGLDrwall −0.51 ± 1.24
SGLDrwEtOH −0.11 ± 0.05