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. 2019 Jan 4;7:686. Originally published 2018 May 31. [Version 2] doi: 10.12688/f1000research.14960.2

Table 1. Absolute free energy components for α-methanol at 150 K, in k B T.

Literature 40 Our replica
A EM 29.05 29.24(9)
Δ A id→ IEM −41.27(1) −38.04(7) (EXP)
−41.306 56(4) (MBAR, 20 states)
−41.275 719(7) (MBAR, 40 states)
Δ A IEM→ solid −17.33(3) −18.421(5) (TI, 18 states)
−18(3) (MBAR, 18 states)
−17.1712(6) (TI 600 states)
−17.1692(4) (MBAR, 600 states)