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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=FULL/cc-pCVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.032 -0.428
C2 Carbon diatomic rCC 1.243 1.333 0.090
C2 Carbon diatomic rCC 1.243 1.333 0.090
Li2 Lithium diatomic rLiLi 2.673 2.750 0.077
Na2 Sodium diatomic rNaNa 3.079 3.151 0.072
HClO4 perchloric acid rOCl 1.641 1.706 0.065
AlN Aluminum nitride rNAl 1.786 1.850 0.064
SO2 Sulfur dioxide rSO 1.432 1.489 0.057
AlF Aluminum monofluoride rAlF 1.654 1.709 0.054
SO Sulfur monoxide rSO 1.481 1.534 0.053
SO Sulfur monoxide rSO 1.481 1.534 0.053
SO Sulfur monoxide rSO 1.481 1.534 0.053
SO Sulfur monoxide rSO 1.481 1.534 0.053
HN3 hydrogen azide rNH 0.975 1.028 0.053
P2 Phosphorus diatomic rPP 1.893 1.944 0.050
P2 Phosphorus diatomic rPP 1.893 1.944 0.050
16 molecules.