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. 2021 Jul 15;125(29):6362–6373. doi: 10.1021/acs.jpca.1c02595

Table 7. Comparison between Computed (for N = 3 and N = 6) and Experimental Inline graphic in Inline graphica.

freq symm N = 3 N = 6 phase II phase III phase IV
517.5 T2g 1.98 1.55 2.73 ± 0.47 2.17 ± 0.61 1.18 ± 0.22
662.4 Eg 1.92 1.65 3.83 ± 0.31 3.13 ± 0.04 1.58 ± 0.08
771.2 A1g 2.38 1.87 4.64 ± 0.33 3.55 ± 0.22 1.86 ± 0.08
a

The experimental data refer to Raman measurements by Rademacher et al.23 for the different SF6 phases at high pressure.