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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 MP2/cc-pCVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.037 -0.423
Na2 Sodium diatomic rNaNa 3.079 3.189 0.110
Li2 Lithium diatomic rLiLi 2.673 2.766 0.093
C2 Carbon diatomic rCC 1.243 1.334 0.091
C2 Carbon diatomic rCC 1.243 1.334 0.091
HClO4 perchloric acid rOCl 1.641 1.707 0.066
AlN Aluminum nitride rNAl 1.786 1.850 0.064
SO2 Sulfur dioxide rSO 1.432 1.490 0.058
SO Sulfur monoxide rSO 1.481 1.535 0.054
SO Sulfur monoxide rSO 1.481 1.535 0.054
SO Sulfur monoxide rSO 1.481 1.535 0.054
SO Sulfur monoxide rSO 1.481 1.535 0.054
AlF Aluminum monofluoride rAlF 1.654 1.708 0.054
HN3 hydrogen azide rNH 0.975 1.028 0.053
LiCl lithium chloride rLiCl 2.021 2.074 0.053
P2 Phosphorus diatomic rPP 1.893 1.945 0.052
P2 Phosphorus diatomic rPP 1.893 1.945 0.052
17 molecules.