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

Table 9. S and F Atomic Charges (e) Computed through Mulliken,5961 Löwdin,62 and Hirshfeld63 Partition Schemesa.

  S
F
  0.0 GPa 24.6 GPa Δ 0.0 GPa 24.6 GPa Δ
Mulliken 1.576 1.617 –0.041 –0.263 –0.270 0.007
Löwdin 1.285 1.303 –0.018 –0.214 –0.217 0.003
Hirshfild 0.598 0.604 –0.006 –0.100 –0.101 0.001
a

The differences on atomic charges (Δ) of both S and F atoms have been computed considering the system at the pressure values of 0.0 and 24.6 GPa.