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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 LSDA/cc-pCVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 2.991 -0.088
HClO4 perchloric acid rOCl 1.404 1.466 0.062
HClO4 perchloric acid rOCl 1.641 1.698 0.057
3 molecules.