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

Table 5. Calculated Frequencies (in cm–1) at the Different Pressure Values (GPa) with Parameter N = 3.

symmetry 0.0 0.7 1.9 2.8 3.9 5.4 7.4 10.2
T2u 346.9 348.4 350.9 352.9 355.7 359.2 364.2 371.2
T2g 517.5 518.6 520.8 522.3 524.6 527.3 531.5 537.7
T1u 611.3 611.7 612.8 613.6 615.0 616.5 619.1 622.8
Eg 662.4 663.3 665.5 666.5 668.8 671.4 675.7 682.1
A1g 771.2 772.6 775.5 777.1 780.0 783.0 788.0 795.7
T1u 978.5 977.3 977.2 976.7 977.5 978.0 980.2 985.1