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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 QCISD/cc-pCVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 3.189 0.110
NCl nitrogen monochloride rNCl 1.611 1.673 0.062
AlN Aluminum nitride rNAl 1.786 1.844 0.057
HClO4 perchloric acid rOCl 1.404 1.461 0.057
LiCl lithium chloride rLiCl 2.021 2.074 0.053
5 molecules.