A is predicted to have δ = 0.19 mm/s and ΔEQ = 0.97 mm/s while B is predicted to have δ = 0.22 mm/s and ΔEQ = 0.84 mm/s. The Mössbauer calculations on model C give a very different quadrupole splitting, and these are listed in Table as the calculated parameters of 9. These results are summarized in Figure , and the drastic difference will be discussed below. all-atom optimization without K + . Potassium is represented as a purple sphere.