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\begin{table*} |
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|
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\begin{minipage}{\linewidth} |
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\begin{center} |
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\caption{Calculated free energies for several ice polymorphs along |
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with the calculated melting (or sublimation) and boiling points for |
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the investigated water models. All free energy calculations used a |
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cutoff radius of 9.0 \AA\ and were performed at 200 K and $\sim$1 atm. |
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Units of free energy are kcal/mol, while transition temperature are in |
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Kelvin. Calculated error of the final digits is in parentheses.} |
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\begin{tabular}{lccccccc} |
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\hline |
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Water Model & $I_h$ & $I_c$ & B & Ice-{\it i} & Ice-{\it i}$^\prime$ & $T_m$ (*$T_s$) & $T_b$\\ |
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\hline |
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TIP3P & -11.41(2) & -11.23(3) & -11.82(3) & -12.30(3) & - & 269(4) & 357(2)\\ |
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TIP4P & -11.84(3) & -12.04(2) & -12.08(3) & - & -12.33(3) & 266(5) & 354(2)\\ |
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TIP5P & -11.85(3) & -11.86(2) & -11.96(2) & - & -12.29(2) & 271(4) & 337(2)\\ |
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SPC/E & -12.87(2) & -13.05(2) & -13.26(3) & - & -13.55(2) & 296(3) & 396(2)\\ |
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SSD/E & -11.27(2) & -11.19(4) & -12.09(2) & -12.54(2) & - & *355(2) & -\\ |
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SSD/RF & -11.51(2) & -11.47(2) & -12.08(3) & -12.29(2) & - & 278(4) & 349(2)\\ |
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\end{tabular} |
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\label{freeEnergy} |
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\end{center} |
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\end{minipage} |
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\end{table*} |
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\efloatseparator |
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|
