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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 CCSD/cc-pCVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 3.189 0.110
AlN Aluminum nitride rNAl 1.786 1.843 0.056
HClO4 perchloric acid rOCl 1.404 1.456 0.052
3 molecules.