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. Author manuscript; available in PMC: 2013 Mar 7.
Published in final edited form as: J Phys Chem B. 2012 Feb 22;116(9):2891–2904. doi: 10.1021/jp2068123

Table 1.

Change in estimation of −TS° from 40 ns–50 ns (kcal/mol)

molecule T (K) MIST1=MIE1 MIST2 MIST3 MIE2 MIE3
HOOH 300 −0.00 −0.00 −0.01 −0.00 −0.00
HOOH 500 −0.00 −0.00 −0.01 −0.00 −0.00
HOOH 1000 −0.00 −0.00 −0.02 −0.01 −0.01
methanol 300 0.00 −0.00 −0.01 −0.01 −0.01
methanol 500 −0.00 −0.00 −0.02 −0.01 −0.01
methanol 1000 0.00 −0.00 −0.03 −0.02 −0.02
diClEth 300 −0.01 −0.01 −0.02 −0.02 −0.03
diClEth 500 −0.01 −0.02 −0.04 −0.04 −0.06
diClEth 1000 −0.00 −0.01 −0.05 −0.05 −0.06
butane 1000 0.00 −0.01 −0.15 −0.21 −0.37
pentane 1000 −0.01 −0.03 −0.20 −0.34 −0.64
hexane 1000 0.00 −0.02 −0.23 −0.48 −1.15
heptane 1000 −0.01 −0.03 −0.29 −0.68 −2.01
octane 1000 0.00 −0.03 −0.34 −0.93 −3.67