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When computed with a fully converged basis set, the relaxed molecular geometries are very similar for the PBE and the BLYP functionals, as shown in ref 3. Using the PBE relaxed molecule as a reference for the BLYP-generated liquid geometries gives rise to an error of only 0.05 ppm in the proton shift.
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In our calculations for the liquid phase, we automatically include the classical part of the rovibrational corrections. For ice, we assume that they are of similar magnitude to those in the gas phase and can hence be neglected.
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Notice that the chemical shift of the central H in an isolated pentamer changes by ∼1 ppm when the pentamer is embedded in the liquid. Therefore, the fit performed for the liquid samples is not transferable to isolated pentamer clusters. However, the quality of the fit on liquid water, and its transferability to ice and supercritical water, indicate that in the condensed phases, the effect of the molecules beyond the first coordination shell is well described by a function of the pentamer geometry only.
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56
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12944296127
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note
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3/mol for water in the gas phase. We do not trust this number, since it is reported to be taken from refs 53 and 54, which, upon closer examination, do not report measurements on water in the gas phase.
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