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IV.D.7. (XVIII.A.2.)

Bad Calculated Bond Lengths

List of molecules with calculated bond lengths that differ by more than 0.050 Å from experimental bond lengths.

Calculated at QCISD(T)/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NaK Sodium Potassium rNaK 3.589 3.708 0.119
SO2F2 Sulfuryl fluoride rFS 1.530 1.587 0.057
2 molecules.