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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 MP4/cc-pCVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 3.182 0.104
AlN Aluminum nitride rNAl 1.786 1.855 0.069
NCl nitrogen monochloride rNCl 1.611 1.669 0.058
LiCl lithium chloride rLiCl 2.021 2.074 0.054
Li2 Lithium diatomic rLiLi 2.673 2.726 0.053
HOCl hypochlorous acid rClO 1.691 1.744 0.053
AlF3 Aluminum trifluoride rAlF 1.630 1.680 0.050
7 molecules.