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. 2023 Jul 31;23(9):6765–6773. doi: 10.1021/acs.cgd.3c00634

Table 6. Peierls Coupling Constants of γ-QAa.

exp (cm–1) DFT (cm–1) symmetry gP(b) (meV)
35 34.7 Ag –2.0
43 44.3 Ag –4.8
48 47.0 Bg  
55 56.6 Ag  
55 56.7 Bg –3.6
91 94.7 Bg  
101 103.6 Ag 1.8
  114.4 Bg 2.5
  140.7 Ag 1.9
  162.7 Bg 1.2
a

Only gP values greater than 1.0 meV are reported.