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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 B3PW91/cc-pCVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Li2 Lithium diatomic rLiLi 2.673 2.746 0.073
HClO4 perchloric acid rOCl 1.641 1.700 0.059
HClO4 perchloric acid rOCl 1.404 1.461 0.057
3 molecules.