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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 PBEPBE/cc-pCVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
HClO4 perchloric acid rOCl 1.641 1.753 0.112
HClO4 perchloric acid rOCl 1.404 1.486 0.082
Li2 Lithium diatomic rLiLi 2.673 2.739 0.066
HClO4 perchloric acid rOCl 1.414 1.476 0.062
AlF3 Aluminum trifluoride rAlF 1.630 1.685 0.055
HOCl hypochlorous acid rClO 1.691 1.743 0.052
6 molecules.